Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7916. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo \product\IRC 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=500,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=500,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=500,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=500,44=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 C -0.77595 -0.8006 0.68217 C -1.41976 0.00388 -0.38994 H 0.82108 -0.69928 2.1802 C 0.27026 -0.09752 1.45663 C -0.90396 1.39164 -0.53588 C -0.3946 2.05572 0.57751 C 0.21711 1.28269 1.58566 H -1.19622 1.94117 -1.43278 H -0.33091 3.13804 0.60076 H 0.74733 1.7836 2.39621 C -1.11642 -2.0684 0.95795 H -1.8794 -2.61352 0.42293 H -0.64653 -2.65284 1.73519 C -2.40538 -0.44623 -1.17829 H -2.82501 -1.43989 -1.09873 H -2.86133 0.14479 -1.95967 O 0.79459 0.81533 -1.21494 O 1.88352 -1.51094 -0.63221 S 1.6199 -0.12277 -0.43761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 500 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775954 -0.800596 0.682172 2 6 0 -1.419761 0.003880 -0.389936 3 1 0 0.821081 -0.699280 2.180197 4 6 0 0.270258 -0.097522 1.456632 5 6 0 -0.903963 1.391635 -0.535876 6 6 0 -0.394600 2.055717 0.577505 7 6 0 0.217112 1.282692 1.585663 8 1 0 -1.196218 1.941172 -1.432777 9 1 0 -0.330907 3.138036 0.600755 10 1 0 0.747333 1.783597 2.396206 11 6 0 -1.116424 -2.068396 0.957952 12 1 0 -1.879402 -2.613516 0.422929 13 1 0 -0.646525 -2.652844 1.735186 14 6 0 -2.405383 -0.446232 -1.178294 15 1 0 -2.825005 -1.439893 -1.098729 16 1 0 -2.861333 0.144790 -1.959669 17 8 0 0.794593 0.815333 -1.214935 18 8 0 1.883521 -1.510935 -0.632213 19 16 0 1.619897 -0.122769 -0.437614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 H 2.192000 3.481579 0.000000 4 C 1.479412 2.505246 1.090443 0.000000 5 C 2.511156 1.487686 3.837285 2.750722 0.000000 6 C 2.883559 2.489364 3.411233 2.418954 1.392865 7 C 2.478420 2.866654 2.155565 1.387251 2.402000 8 H 3.488112 2.211468 4.908672 3.828251 1.091712 9 H 3.964532 3.462659 4.306589 3.400406 2.161074 10 H 3.454905 3.953009 2.493347 2.156156 3.387849 11 C 1.341377 2.490611 2.668761 2.460876 3.774715 12 H 2.138103 2.778989 3.747652 3.466959 4.232260 13 H 2.134576 3.488871 2.483609 2.729057 4.645622 14 C 2.498389 1.339985 4.664072 3.771404 2.458601 15 H 2.789071 2.135785 4.959214 4.232314 3.467673 16 H 3.495981 2.135895 5.604562 4.640764 2.722702 17 O 2.945651 2.498488 3.717751 2.871498 1.917899 18 O 3.050409 3.642120 3.114035 2.993932 4.025452 19 S 2.730105 3.042669 2.797035 2.326012 2.944986 6 7 8 9 10 6 C 0.000000 7 C 1.410015 0.000000 8 H 2.167244 3.397363 0.000000 9 H 1.084441 2.170868 2.513265 0.000000 10 H 2.164656 1.090422 4.296898 2.494143 0.000000 11 C 4.204055 3.660892 4.668896 5.277458 4.514423 12 H 4.902068 4.574687 4.965437 5.959011 5.488913 13 H 4.855331 4.031956 5.607418 5.909386 4.696999 14 C 3.658665 4.184031 2.688222 4.507266 5.262015 15 H 4.575578 4.885991 3.767776 5.483266 5.947021 16 H 4.021650 4.831255 2.505436 4.681704 5.889126 17 O 2.483057 2.897457 2.297454 3.155698 3.738998 18 O 4.401620 3.937035 4.694969 5.294982 4.616946 19 S 3.135995 2.834921 3.630524 3.939124 3.525072 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 H 1.080036 1.800986 0.000000 14 C 2.975967 2.745486 4.055994 0.000000 15 H 2.746671 2.141728 3.774665 1.081562 0.000000 16 H 4.056527 3.774813 5.136544 1.080622 1.803818 17 O 4.085256 4.646488 4.775802 3.439874 4.266267 18 O 3.440793 4.060616 3.648242 4.452695 4.732114 19 S 3.636004 4.380576 4.032246 4.105620 4.682846 16 17 18 19 16 H 0.000000 17 O 3.790785 0.000000 18 O 5.197808 2.633790 0.000000 19 S 4.740217 1.471526 1.426314 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): 1.2954901 1.1016516 0.9364574 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.466340551717 -1.512907183084 1.289118255523 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.682959464152 0.007332137396 -0.736872249353 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 H3 Shell 3 S 6 bf 9 - 9 1.551618222916 -1.321447690204 4.119975245739 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 C4 Shell 4 SP 6 bf 10 - 13 0.510713605221 -0.184289871931 2.752635556397 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 14 - 17 -1.708242504262 2.629809026938 -1.012658881186 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 18 - 21 -0.745685932037 3.884742136717 1.091326290372 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 22 - 25 0.410282220163 2.423936592843 2.996468809050 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 H8 Shell 8 S 6 bf 26 - 26 -2.260524415228 3.668283456826 -2.707556139497 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.625323605455 5.930028635136 1.135262422962 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.412254700068 3.370509861436 4.528173097977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -2.109735608181 -3.908701974356 1.810266928450 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -3.551555073598 -4.938829483915 0.799219983655 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.221755188064 -5.013148633269 3.279026329617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -4.545515114699 -0.843256271730 -2.226652964022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.338485774033 -2.721003430659 -2.076296904259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.407135744988 0.273613446781 -3.703237721106 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 1.501563157108 1.540756077104 -2.295894419257 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 O18 Shell 18 SP 6 bf 45 - 48 3.559338855539 -2.855253354592 -1.194709427650 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 S19 Shell 19 SPD 6 bf 49 - 57 3.061161693483 -0.231999787608 -0.826970611917 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5555096016 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) = 0.953540130132E-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 -1.10720 -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 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -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 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 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 0.22841 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 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.12209 -0.26234 -0.25373 -0.26370 -0.35630 2 1PX 0.03358 -0.00492 0.00988 0.11115 -0.06796 3 1PY 0.03009 -0.07158 -0.01764 0.11335 0.12599 4 1PZ -0.01255 0.01807 0.00648 0.07667 -0.13453 5 2 C 1S 0.09644 -0.29673 -0.24427 -0.34324 0.25807 6 1PX 0.03862 -0.04826 0.00091 0.09984 -0.08180 7 1PY 0.00441 -0.03579 0.00904 0.13128 0.13770 8 1PZ 0.01846 -0.03499 -0.02841 0.05446 -0.14812 9 3 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 10 4 C 1S 0.13615 -0.25193 -0.18783 0.16744 -0.33901 11 1PX -0.00151 0.06306 0.05362 0.03938 0.04867 12 1PY 0.01139 -0.07124 -0.01115 0.16974 0.05827 13 1PZ -0.05514 0.04924 0.02275 0.03358 0.00312 14 5 C 1S 0.08535 -0.30691 -0.16301 0.07351 0.37937 15 1PX 0.02478 -0.03350 0.03789 0.08470 -0.03942 16 1PY -0.03189 0.05140 0.02828 0.11765 -0.01502 17 1PZ 0.02667 -0.07936 -0.05411 0.10505 0.00062 18 6 C 1S 0.07805 -0.28543 -0.14941 0.33856 0.18681 19 1PX 0.00906 -0.00758 0.01283 0.05065 -0.06064 20 1PY -0.04382 0.11364 0.05611 -0.06452 -0.01345 21 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11476 22 7 C 1S 0.09751 -0.28306 -0.16290 0.39602 -0.11295 23 1PX -0.00429 0.03996 0.03123 -0.01927 -0.03165 24 1PY -0.03262 0.04337 0.03445 0.00731 0.12226 25 1PZ -0.03772 0.08731 0.03375 -0.06431 -0.04832 26 8 H 1S 0.02076 -0.09668 -0.05224 0.00664 0.17539 27 9 H 1S 0.01823 -0.08182 -0.04334 0.12601 0.07648 28 10 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04954 29 11 C 1S 0.04181 -0.10385 -0.14567 -0.28325 -0.36016 30 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05871 31 1PY 0.02798 -0.06515 -0.07021 -0.08496 -0.10815 32 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 33 12 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 34 13 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 35 14 C 1S 0.02796 -0.12919 -0.14398 -0.36940 0.27121 36 1PX 0.01888 -0.05783 -0.04949 -0.08635 0.05892 37 1PY 0.00558 -0.02881 -0.01938 -0.01331 0.08018 38 1PZ 0.01252 -0.04591 -0.04694 -0.07872 0.02174 39 15 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07423 40 16 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 41 17 O 1S 0.37404 -0.27261 0.59733 -0.10084 0.01967 42 1PX 0.09393 0.01977 0.13302 -0.02327 -0.05900 43 1PY -0.16055 0.01284 -0.12031 0.03724 0.02315 44 1PZ 0.11542 -0.08208 0.09270 0.00980 0.00277 45 18 O 1S 0.47367 0.42961 -0.33880 0.05214 0.09466 46 1PX -0.07192 -0.01590 0.00632 0.00253 0.00487 47 1PY 0.25712 0.15231 -0.07582 0.01189 0.02036 48 1PZ 0.02070 0.02007 -0.03886 0.01027 -0.00906 49 19 S 1S 0.61124 0.09349 0.11894 -0.00070 -0.01375 50 1PX -0.10427 0.14122 -0.14537 0.02204 0.02977 51 1PY -0.13463 -0.27097 0.30290 -0.02926 -0.03420 52 1PZ -0.12865 -0.01761 -0.14969 0.05175 -0.03985 53 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 54 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 55 1D-1 -0.01505 0.02116 -0.04636 0.00978 0.00683 56 1D+2 -0.05948 -0.04308 0.01943 -0.00414 -0.00795 57 1D-2 -0.05838 -0.00226 -0.02863 0.00222 -0.00451 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.14364 -0.12559 -0.21663 -0.03471 -0.20505 2 1PX 0.04415 -0.13574 0.14327 0.08775 -0.13449 3 1PY 0.15776 -0.24440 -0.14889 -0.02410 -0.07248 4 1PZ -0.02109 0.00192 0.22552 0.04795 -0.10414 5 2 C 1S 0.11452 -0.15043 -0.23554 -0.10147 0.18764 6 1PX -0.15809 -0.17226 -0.10651 -0.04910 0.04393 7 1PY -0.10556 -0.14105 0.17722 0.00787 0.17910 8 1PZ -0.11528 -0.08505 -0.21663 -0.03608 -0.06268 9 3 H 1S 0.11424 -0.11201 0.24349 0.04731 -0.06642 10 4 C 1S 0.26473 -0.26040 0.27558 0.04579 -0.13658 11 1PX 0.06618 0.04454 0.12063 0.06003 0.12145 12 1PY 0.15823 0.10308 -0.05339 -0.10341 0.22552 13 1PZ 0.07082 0.06083 0.16305 -0.06818 0.08528 14 5 C 1S -0.33546 -0.18360 0.25069 0.03583 0.13538 15 1PX -0.05835 0.05449 -0.02304 -0.03267 -0.13168 16 1PY -0.12474 0.14168 0.12686 0.11891 -0.20567 17 1PZ -0.05990 0.06648 -0.16670 0.07629 -0.11323 18 6 C 1S -0.24215 0.32343 -0.10588 0.11442 -0.23693 19 1PX 0.09568 0.09883 -0.06964 -0.05354 0.02410 20 1PY -0.02695 0.08058 0.00929 0.05520 -0.13168 21 1PZ 0.19829 0.16184 -0.17871 -0.08838 0.07239 22 7 C 1S 0.29882 0.26218 -0.04299 -0.15155 0.21144 23 1PX 0.07645 -0.01651 0.08193 -0.01039 0.11089 24 1PY -0.13493 0.25074 -0.19090 -0.00721 -0.01524 25 1PZ 0.09299 -0.02092 0.09138 -0.08067 0.13659 26 8 H 1S -0.14881 -0.07831 0.24037 0.01705 0.07499 27 9 H 1S -0.11858 0.19702 -0.04709 0.08137 -0.18727 28 10 H 1S 0.15837 0.17144 -0.00712 -0.11081 0.18937 29 11 C 1S -0.31330 0.32632 0.18664 -0.00420 0.24493 30 1PX -0.01843 -0.05539 0.03903 0.02796 -0.09309 31 1PY -0.03381 -0.06700 -0.13314 -0.01889 -0.20261 32 1PZ 0.00026 -0.01790 0.10705 0.02073 0.00348 33 12 H 1S -0.12193 0.20297 0.08705 -0.00999 0.20651 34 13 H 1S -0.13801 0.15016 0.18451 0.01919 0.16158 35 14 C 1S 0.37685 0.25398 0.17507 0.10571 -0.22437 36 1PX 0.01631 -0.06091 -0.11028 -0.06737 0.15780 37 1PY 0.00807 -0.06977 0.04452 -0.01534 0.12659 38 1PZ 0.01200 -0.02089 -0.14253 -0.05515 0.09117 39 15 H 1S 0.16067 0.17273 0.08386 0.07088 -0.19840 40 16 H 1S 0.16671 0.11900 0.18436 0.08554 -0.14790 41 17 O 1S -0.05034 0.05063 0.13590 -0.46265 -0.15591 42 1PX 0.06763 0.08123 -0.09718 0.18365 0.01980 43 1PY -0.04201 0.00061 0.08556 -0.16087 -0.08154 44 1PZ -0.00739 -0.02128 -0.03066 0.16084 0.04602 45 18 O 1S -0.05659 0.04160 0.08315 -0.46899 -0.14909 46 1PX 0.00089 0.01636 0.00747 -0.04839 -0.00600 47 1PY 0.00395 0.00394 -0.03586 0.22338 0.09511 48 1PZ 0.00642 -0.01891 0.01489 0.05226 0.00176 49 19 S 1S 0.04863 -0.00908 -0.07785 0.48627 0.16514 50 1PX -0.00663 0.04608 0.00324 -0.00173 0.02103 51 1PY 0.02471 0.02005 -0.01870 0.05945 0.01557 52 1PZ 0.02893 -0.06763 0.04458 0.06961 -0.00786 53 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 54 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 55 1D-1 -0.00380 -0.00578 0.00429 -0.00638 0.00474 56 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 57 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00179 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S 0.10777 -0.00371 0.20190 0.07746 -0.01244 2 1PX -0.01858 0.20462 0.02355 -0.15942 -0.02569 3 1PY -0.13196 0.01901 -0.13040 -0.00002 0.02380 4 1PZ 0.03499 0.23202 0.02450 0.13326 0.08837 5 2 C 1S 0.10191 0.05159 -0.19253 -0.06060 0.01378 6 1PX -0.10623 -0.03472 0.17830 -0.09620 -0.11202 7 1PY -0.05223 0.28942 0.06634 0.07540 -0.03541 8 1PZ -0.09402 -0.14280 0.02800 0.15028 -0.02894 9 3 H 1S 0.18973 -0.04831 -0.23821 -0.07831 -0.03623 10 4 C 1S 0.02496 -0.03180 -0.19432 -0.00655 0.01796 11 1PX 0.08854 -0.18965 -0.13263 -0.20731 -0.09515 12 1PY -0.22098 -0.18524 0.05556 0.16333 0.04549 13 1PZ 0.17322 -0.10061 -0.16689 0.14031 0.00421 14 5 C 1S 0.01777 -0.08534 0.12945 0.10501 -0.04553 15 1PX -0.14267 -0.14205 0.02161 -0.21244 0.05812 16 1PY 0.10342 -0.26805 -0.00704 0.15048 0.01229 17 1PZ -0.22022 0.05065 -0.25298 0.11535 -0.01719 18 6 C 1S 0.05133 0.05334 -0.17612 -0.04405 0.02460 19 1PX 0.00540 0.04691 0.10264 -0.22724 0.02611 20 1PY 0.37516 -0.04629 -0.13182 -0.11021 -0.09771 21 1PZ 0.05538 0.27914 0.07069 -0.06426 0.05879 22 7 C 1S 0.02568 -0.00259 0.16631 0.06192 0.01402 23 1PX 0.13849 -0.17872 0.07020 -0.10984 -0.13509 24 1PY 0.20485 0.20124 0.15759 -0.16879 -0.05282 25 1PZ 0.27302 -0.11684 0.09408 0.12448 -0.11951 26 8 H 1S 0.18596 -0.13216 0.20945 0.07801 -0.01425 27 9 H 1S 0.26499 0.00267 -0.17109 -0.10609 -0.05228 28 10 H 1S 0.25636 -0.05629 0.20651 0.00546 -0.12392 29 11 C 1S -0.09740 0.04185 -0.04113 -0.01144 0.00163 30 1PX 0.11136 0.20710 0.09399 -0.05515 0.00447 31 1PY 0.23956 -0.04994 0.27977 0.15984 0.00222 32 1PZ -0.00746 0.25397 -0.07212 0.00969 0.07396 33 12 H 1S -0.18189 -0.14765 -0.13361 -0.03753 -0.02826 34 13 H 1S -0.10085 0.21080 -0.13477 -0.07768 0.03597 35 14 C 1S -0.08614 0.02143 0.04885 0.00330 0.00371 36 1PX 0.19243 0.01476 -0.23072 -0.13380 0.07491 37 1PY 0.13863 0.32312 -0.04173 0.01146 0.03674 38 1PZ 0.12265 -0.13246 -0.27541 -0.00261 0.09416 39 15 H 1S -0.17565 -0.20020 0.09382 0.02891 -0.04082 40 16 H 1S -0.10103 0.17835 0.21302 0.04756 -0.05549 41 17 O 1S 0.02523 -0.02453 -0.01035 -0.07329 0.25969 42 1PX 0.06848 0.07671 -0.18694 0.42672 -0.11834 43 1PY -0.01292 -0.11986 0.01736 -0.09800 0.35948 44 1PZ -0.11536 -0.05195 0.02291 -0.17449 -0.32368 45 18 O 1S -0.06900 0.03800 -0.11002 0.05878 -0.29033 46 1PX 0.01214 -0.00798 -0.06265 0.18287 0.17746 47 1PY 0.06420 -0.05220 0.11263 -0.00585 0.49728 48 1PZ -0.01494 -0.06055 0.03364 -0.25415 0.10877 49 19 S 1S 0.03186 -0.05665 0.05920 -0.02816 0.06487 50 1PX 0.06202 -0.02477 -0.03816 0.21762 0.34970 51 1PY -0.01931 0.00609 -0.07830 0.12509 -0.19349 52 1PZ -0.06152 -0.10180 0.04235 -0.35103 0.04436 53 1D 0 0.01043 0.01003 -0.01308 0.02747 -0.01870 54 1D+1 0.00405 0.01059 -0.00632 0.01265 -0.03869 55 1D-1 -0.00604 -0.00948 0.02104 -0.01386 0.03303 56 1D+2 -0.00445 0.00744 0.00372 -0.00858 -0.04228 57 1D-2 0.00694 0.00214 0.00773 -0.01598 -0.00759 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.00135 -0.01616 0.07045 0.02137 -0.04279 2 1PX -0.06601 -0.09342 0.05948 -0.11377 0.08129 3 1PY -0.30194 -0.04414 0.28472 -0.09300 -0.06075 4 1PZ 0.07368 -0.05233 -0.04332 -0.08586 0.04565 5 2 C 1S -0.02944 0.06386 0.03985 -0.01767 -0.04793 6 1PX -0.20835 0.15385 0.11827 0.05724 0.02199 7 1PY -0.04342 0.19283 0.03212 0.09035 0.09059 8 1PZ -0.15756 0.16788 0.14635 0.00052 -0.09794 9 3 H 1S -0.03172 0.27625 -0.10784 0.04788 0.19476 10 4 C 1S -0.05818 -0.05734 0.01957 0.07287 0.08065 11 1PX 0.11949 0.20904 -0.10589 0.10238 0.06870 12 1PY 0.08157 -0.28581 -0.00234 0.11465 -0.26495 13 1PZ -0.02407 0.24688 -0.18113 0.05569 0.03935 14 5 C 1S -0.00239 0.05706 -0.02046 -0.08678 0.06669 15 1PX 0.08825 0.06094 -0.09754 -0.02730 -0.13664 16 1PY 0.07366 -0.24048 -0.01335 -0.07870 -0.08480 17 1PZ 0.05953 0.35182 -0.18157 0.02263 -0.23622 18 6 C 1S -0.00794 0.01974 -0.05439 0.06015 0.00987 19 1PX 0.07385 -0.08717 0.06323 0.00197 0.15046 20 1PY -0.23088 -0.14890 0.26748 0.15228 -0.17534 21 1PZ -0.07601 -0.08064 0.05551 0.03502 0.33394 22 7 C 1S 0.02836 -0.05015 -0.02263 -0.04489 0.00275 23 1PX 0.03656 0.09608 0.08084 -0.02842 -0.19220 24 1PY -0.04080 0.23742 0.03073 -0.16049 0.22105 25 1PZ -0.16147 0.19197 0.06367 -0.09630 -0.26351 26 8 H 1S -0.03011 -0.28488 0.11996 -0.07551 0.18255 27 9 H 1S -0.16429 -0.09949 0.16765 0.14525 -0.11328 28 10 H 1S -0.07457 0.19903 0.06663 -0.14975 -0.14789 29 11 C 1S 0.00514 -0.01667 0.00597 0.03883 -0.02538 30 1PX 0.13155 -0.00126 -0.08938 -0.27785 -0.20260 31 1PY 0.29838 0.05390 -0.22709 0.10776 0.02146 32 1PZ -0.01442 -0.01385 0.04676 -0.35416 -0.26565 33 12 H 1S -0.17434 -0.02117 0.11513 0.22605 0.19411 34 13 H 1S -0.08177 -0.02857 0.08711 -0.28989 -0.22509 35 14 C 1S 0.00735 0.00820 -0.01622 -0.03557 -0.03445 36 1PX 0.16045 -0.20418 -0.12069 -0.06108 0.01418 37 1PY 0.19009 -0.06468 0.02435 0.41041 -0.23052 38 1PZ 0.08681 -0.11359 -0.11232 -0.28394 0.08340 39 15 H 1S -0.16848 0.10078 0.00887 -0.27113 0.15718 40 16 H 1S -0.01998 0.09424 0.10282 0.31300 -0.16074 41 17 O 1S -0.03163 0.06164 0.01912 0.03926 -0.03519 42 1PX 0.14942 0.02171 0.22502 -0.03983 0.08640 43 1PY 0.22485 0.11537 0.27641 -0.01798 -0.03497 44 1PZ 0.30930 0.03263 0.14433 -0.08263 -0.03472 45 18 O 1S 0.15556 -0.02207 0.11523 -0.02897 0.04480 46 1PX 0.18859 0.15484 0.36818 -0.03621 0.13902 47 1PY -0.18128 0.07418 -0.10709 0.03687 -0.07090 48 1PZ 0.18301 0.09333 0.19441 0.02583 -0.06805 49 19 S 1S 0.08323 0.01493 0.10246 -0.01647 0.02614 50 1PX 0.09759 0.14707 0.24787 -0.01304 0.07338 51 1PY 0.22112 0.01622 0.22166 -0.05162 0.07817 52 1PZ 0.22381 0.05491 0.19168 0.01758 -0.04101 53 1D 0 -0.02785 -0.01572 -0.01901 0.00639 0.01883 54 1D+1 -0.00694 -0.00166 -0.01653 0.00018 -0.00071 55 1D-1 -0.03849 -0.01423 -0.04613 0.00329 -0.00694 56 1D+2 -0.01764 -0.01376 -0.01097 -0.00042 0.02012 57 1D-2 -0.04270 -0.02790 -0.04998 0.00846 -0.00591 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 1 1 C 1S -0.01098 0.05921 -0.01309 0.00027 -0.02217 2 1PX -0.04338 0.19065 -0.05796 0.34511 0.21433 3 1PY 0.04396 0.19172 0.08702 -0.12206 -0.15439 4 1PZ 0.15223 -0.04066 0.38587 -0.00610 0.05709 5 2 C 1S -0.03451 -0.04450 -0.04348 -0.04803 0.01400 6 1PX -0.22935 -0.12088 -0.19123 0.06812 0.01520 7 1PY 0.12761 -0.22682 0.13705 0.01661 0.26741 8 1PZ 0.12681 -0.01667 -0.06575 -0.31442 -0.14268 9 3 H 1S -0.05402 0.02148 -0.07535 -0.15505 -0.13178 10 4 C 1S -0.02547 0.01970 0.01617 0.02544 0.03157 11 1PX -0.11112 -0.07838 -0.32451 -0.11158 0.00654 12 1PY -0.03410 -0.27575 -0.05544 0.01029 0.07450 13 1PZ -0.02632 -0.14705 0.05654 -0.21079 -0.20357 14 5 C 1S 0.01260 -0.00893 -0.01332 0.02245 0.02812 15 1PX -0.24333 0.12231 0.14526 0.00534 -0.07909 16 1PY 0.07409 0.29029 -0.10672 -0.02237 -0.22339 17 1PZ 0.08287 0.07646 0.01724 0.18334 0.10280 18 6 C 1S -0.01392 -0.02474 -0.02007 0.01442 -0.01775 19 1PX -0.23392 -0.00001 0.00239 -0.17041 0.02159 20 1PY 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0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319877 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 O 0.000000 0.000000 0.000000 0.000000 6.610842 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612428 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.830045 Mulliken charges: 1 1 C 0.069570 2 C -0.021841 3 H 0.167767 4 C -0.345797 5 C 0.122746 6 C -0.339783 7 C -0.005664 8 H 0.143176 9 H 0.166725 10 H 0.136608 11 C -0.358006 12 H 0.158951 13 H 0.161016 14 C -0.319877 15 H 0.161126 16 H 0.156597 17 O -0.610842 18 O -0.612428 19 S 1.169955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069570 2 C -0.021841 4 C -0.178030 5 C 0.265921 6 C -0.173058 7 C 0.130944 11 C -0.038038 14 C -0.002153 17 O -0.610842 18 O -0.612428 19 S 1.169955 APT charges: 1 1 C 0.069570 2 C -0.021841 3 H 0.167767 4 C -0.345797 5 C 0.122746 6 C -0.339783 7 C -0.005664 8 H 0.143176 9 H 0.166725 10 H 0.136608 11 C -0.358006 12 H 0.158951 13 H 0.161016 14 C -0.319877 15 H 0.161126 16 H 0.156597 17 O -0.610842 18 O -0.612428 19 S 1.169955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069570 2 C -0.021841 4 C -0.178030 5 C 0.265921 6 C -0.173058 7 C 0.130944 11 C -0.038038 14 C -0.002153 17 O -0.610842 18 O -0.612428 19 S 1.169955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= 1.0778 Z= 1.4845 Tot= 1.9351 N-N= 3.495555096016D+02 E-N=-6.274448638307D+02 KE=-3.453928714269D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927408 2 O -1.107195 -1.027400 3 O -1.071307 -0.931012 4 O -1.014353 -1.021956 5 O -0.990059 -1.003304 6 O -0.899026 -0.909160 7 O -0.848100 -0.862474 8 O -0.772123 -0.773512 9 O -0.748548 -0.638206 10 O -0.716586 -0.719271 11 O -0.633578 -0.629359 12 O -0.607322 -0.580558 13 O -0.601201 -0.604287 14 O -0.586706 -0.497754 15 O -0.546540 -0.405667 16 O -0.539330 -0.464983 17 O -0.525067 -0.511774 18 O -0.518666 -0.434551 19 O -0.510342 -0.528878 20 O -0.490993 -0.485150 21 O -0.471882 -0.380361 22 O -0.454004 -0.435146 23 O -0.443485 -0.394761 24 O -0.433309 -0.382305 25 O -0.426182 -0.355262 26 O -0.402674 -0.386097 27 O -0.369118 -0.361202 28 O -0.350107 -0.281336 29 O -0.307685 -0.336508 30 V -0.030771 -0.281995 31 V -0.015045 -0.177750 32 V 0.022355 -0.140901 33 V 0.028397 -0.244926 34 V 0.044690 -0.247387 35 V 0.084178 -0.212016 36 V 0.101585 -0.068016 37 V 0.133936 -0.221184 38 V 0.138734 -0.224529 39 V 0.152072 -0.239699 40 V 0.166332 -0.180798 41 V 0.173050 -0.214221 42 V 0.188407 -0.249075 43 V 0.195936 -0.212921 44 V 0.208028 -0.210113 45 V 0.209866 -0.233968 46 V 0.211690 -0.217180 47 V 0.214689 -0.225433 48 V 0.219737 -0.241863 49 V 0.222778 -0.243517 50 V 0.227003 -0.244672 51 V 0.228415 -0.232243 52 V 0.238943 -0.253143 53 V 0.275044 -0.067954 54 V 0.285029 -0.126672 55 V 0.290430 -0.107163 56 V 0.297710 -0.108782 57 V 0.326593 -0.045361 Total kinetic energy from orbitals=-3.453928714269D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.754 -17.918 123.296 17.783 -5.508 75.217 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001222 0.000000589 -0.000000199 2 6 -0.000003233 -0.000000985 -0.000002148 3 1 -0.000000406 -0.000000216 0.000001261 4 6 -0.000000453 -0.000001600 0.000002310 5 6 -0.000000230 -0.000001550 -0.000000719 6 6 0.000002561 0.000001482 0.000003122 7 6 -0.000001238 0.000002318 -0.000001429 8 1 -0.000000257 0.000000452 -0.000000449 9 1 0.000000021 -0.000000398 -0.000000018 10 1 -0.000000349 0.000000207 0.000000429 11 6 -0.000000124 -0.000000651 -0.000000080 12 1 0.000000088 0.000000168 0.000000120 13 1 -0.000000016 0.000000114 -0.000000130 14 6 0.000000857 -0.000000425 0.000001193 15 1 0.000000054 0.000000224 -0.000000012 16 1 -0.000000144 0.000000101 -0.000000149 17 8 -0.000000817 0.000002414 -0.000001607 18 8 0.000000172 -0.000000398 0.000000152 19 16 0.000002296 -0.000001845 -0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003233 RMS 0.000001206 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 6 0 -0.824386 -0.802038 0.699054 2 6 0 -1.468744 0.003427 -0.372110 3 1 0 0.767516 -0.702530 2.203805 4 6 0 0.209530 -0.097191 1.488548 5 6 0 -0.975736 1.399147 -0.506247 6 6 0 -0.446279 2.054386 0.590672 7 6 0 0.170307 1.276683 1.604905 8 1 0 -1.260293 1.942983 -1.408462 9 1 0 -0.363982 3.136062 0.613570 10 1 0 0.710988 1.784489 2.404356 11 6 0 -1.163689 -2.070610 0.973690 12 1 0 -1.924625 -2.616554 0.436250 13 1 0 -0.695164 -2.654857 1.752005 14 6 0 -2.452347 -0.449676 -1.162050 15 1 0 -2.866922 -1.445517 -1.086795 16 1 0 -2.910950 0.142134 -1.941267 17 8 0 0.765917 0.806011 -1.205571 18 8 0 1.837960 -1.513784 -0.615172 19 16 0 1.575676 -0.126101 -0.427612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487066 0.000000 3 H 2.192790 3.483471 0.000000 4 C 1.479558 2.507743 1.090585 0.000000 5 C 2.514135 1.486299 3.847123 2.760994 0.000000 6 C 2.883378 2.485722 3.417028 2.421889 1.383074 7 C 2.476098 2.866401 2.152353 1.379350 2.405280 8 H 3.488092 2.208927 4.915203 3.836060 1.091203 9 H 3.965843 3.464890 4.306266 3.398298 2.155250 10 H 3.457680 3.953754 2.495732 2.151949 3.386020 11 C 1.341576 2.491158 2.667279 2.458697 3.776871 12 H 2.138237 2.779492 3.746380 3.465420 4.232558 13 H 2.135027 3.489522 2.480955 2.725718 4.649019 14 C 2.497624 1.340441 4.664808 3.772997 2.455322 15 H 2.788418 2.136613 4.958752 4.232603 3.464929 16 H 3.495212 2.135755 5.605906 4.643091 2.717428 17 O 2.956769 2.516448 3.728210 2.895448 1.968304 18 O 3.053172 3.646273 3.122598 3.013994 4.051409 19 S 2.736159 3.047680 2.812428 2.353478 2.973595 6 7 8 9 10 6 C 0.000000 7 C 1.419038 0.000000 8 H 2.161381 3.401610 0.000000 9 H 1.085044 2.173822 2.513050 0.000000 10 H 2.168308 1.090562 4.295189 2.487816 0.000000 11 C 4.204399 3.658189 4.668288 5.280024 4.519182 12 H 4.901738 4.572941 4.963233 5.963190 5.494459 13 H 4.856707 4.028360 5.607857 5.911046 4.702193 14 C 3.656046 4.185053 2.684498 4.513492 5.264735 15 H 4.574137 4.886755 3.763862 5.490611 5.951681 16 H 4.017713 4.832874 2.500321 4.688052 5.890687 17 O 2.500870 2.911196 2.332252 3.164662 3.740590 18 O 4.404957 3.936562 4.709323 5.289558 4.611531 19 S 3.143204 2.841477 3.644983 3.935485 3.523930 11 12 13 14 15 11 C 0.000000 12 H 1.079778 0.000000 13 H 1.080109 1.801181 0.000000 14 C 2.974803 2.743795 4.054902 0.000000 15 H 2.745422 2.139841 3.773304 1.081311 0.000000 16 H 4.055383 3.773033 5.135477 1.080618 1.803523 17 O 4.092372 4.652800 4.781174 3.454832 4.275629 18 O 3.441574 4.059389 3.649972 4.454002 4.728954 19 S 3.639901 4.381863 4.037580 4.107197 4.681032 16 17 18 19 16 H 0.000000 17 O 3.808061 0.000000 18 O 5.201225 2.622841 0.000000 19 S 4.742669 1.459371 1.424653 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): 1.2931385 1.0958627 0.9333676 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 349.2221335623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.090399 -0.004485 0.031449 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) = 0.917640764578E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183180 0.000200358 0.000164407 2 6 -0.000425569 0.000420912 0.000260249 3 1 -0.000141649 -0.000001464 0.000144713 4 6 -0.002213093 -0.000031326 0.002517731 5 6 -0.004094208 0.001287124 0.001784157 6 6 -0.000352984 0.000392824 0.000036108 7 6 0.000119351 0.000056295 0.000394912 8 1 -0.000369255 0.000110488 0.000152079 9 1 0.000175435 -0.000069412 -0.000054989 10 1 0.000107020 0.000003962 -0.000158416 11 6 0.000130011 0.000053721 -0.000195009 12 1 0.000055357 -0.000014730 -0.000063572 13 1 -0.000015082 0.000008770 0.000004633 14 6 0.000224427 -0.000201405 -0.000055910 15 1 0.000115187 -0.000046420 -0.000090508 16 1 -0.000031810 -0.000006385 0.000037843 17 8 0.004021238 -0.000939512 -0.002280661 18 8 0.000604618 -0.000220529 0.000126145 19 16 0.002274189 -0.001003273 -0.002723913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094208 RMS 0.001112739 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 = 0.000006798 at pt 18 Maximum DWI gradient std dev = 0.039396271 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825881 -0.800713 0.700046 2 6 0 -1.471036 0.005699 -0.370141 3 1 0 0.758504 -0.702913 2.213389 4 6 0 0.196254 -0.094949 1.503619 5 6 0 -0.999292 1.408194 -0.493653 6 6 0 -0.449497 2.055833 0.588529 7 6 0 0.171300 1.274399 1.607545 8 1 0 -1.282056 1.948852 -1.397906 9 1 0 -0.351130 3.136568 0.610189 10 1 0 0.721350 1.787340 2.397107 11 6 0 -1.163020 -2.070546 0.972391 12 1 0 -1.920788 -2.617811 0.431522 13 1 0 -0.696007 -2.654553 1.751892 14 6 0 -2.451290 -0.451134 -1.162680 15 1 0 -2.859207 -1.449882 -1.092977 16 1 0 -2.913117 0.141436 -1.939413 17 8 0 0.784640 0.800698 -1.214838 18 8 0 1.840762 -1.515076 -0.614633 19 16 0 1.580310 -0.127637 -0.434213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487221 0.000000 3 H 2.193182 3.485342 0.000000 4 C 1.479389 2.510172 1.090651 0.000000 5 C 2.516795 1.484853 3.856773 2.770896 0.000000 6 C 2.883393 2.483071 3.422005 2.424922 1.375802 7 C 2.474675 2.866725 2.149795 1.373513 2.408988 8 H 3.488496 2.206322 4.923128 3.844654 1.090843 9 H 3.966818 3.466638 4.306176 3.397138 2.150781 10 H 3.460052 3.954550 2.497298 2.148735 3.385389 11 C 1.341756 2.491597 2.665099 2.456179 3.778587 12 H 2.138404 2.779882 3.744394 3.463538 4.232472 13 H 2.135409 3.490077 2.477394 2.722011 4.651921 14 C 2.496780 1.340788 4.665192 3.774322 2.452141 15 H 2.787609 2.137341 4.957605 4.232493 3.462234 16 H 3.494416 2.135565 5.607093 4.645270 2.712493 17 O 2.970703 2.536457 3.743564 2.922052 2.017814 18 O 3.057724 3.652470 3.135059 3.034494 4.077505 19 S 2.743962 3.054930 2.831273 2.381569 3.002774 6 7 8 9 10 6 C 0.000000 7 C 1.426332 0.000000 8 H 2.156507 3.405858 0.000000 9 H 1.085418 2.176081 2.511919 0.000000 10 H 2.171158 1.090446 4.294397 2.482681 0.000000 11 C 4.205172 3.656841 4.667765 5.282461 4.523710 12 H 4.902275 4.572654 4.960766 5.967297 5.499980 13 H 4.858181 4.026130 5.608567 5.912657 4.706976 14 C 3.654969 4.186836 2.679995 4.519441 5.267685 15 H 4.574298 4.888609 3.759226 5.497886 5.956566 16 H 4.015573 4.835095 2.494062 4.694152 5.892687 17 O 2.520038 2.926846 2.371287 3.174426 3.744812 18 O 4.409567 3.937810 4.729091 5.286054 4.607560 19 S 3.151771 2.849524 3.665193 3.933989 3.524390 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.080180 1.801337 0.000000 14 C 2.973325 2.741788 4.053493 0.000000 15 H 2.743723 2.137472 3.771465 1.081088 0.000000 16 H 4.053924 3.770875 5.134089 1.080619 1.803234 17 O 4.101389 4.660049 4.788796 3.470022 4.284575 18 O 3.442368 4.057058 3.651581 4.455787 4.724697 19 S 3.644076 4.382711 4.043016 4.109637 4.678847 16 17 18 19 16 H 0.000000 17 O 3.825316 0.000000 18 O 5.205616 2.615043 0.000000 19 S 4.746463 1.450611 1.423156 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): 1.2900744 1.0894001 0.9297155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8262512594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= 0.000011 0.000031 -0.000004 Rot= 1.000000 -0.000009 -0.000028 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827789657291E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456991 0.000385329 0.000373119 2 6 -0.000789868 0.000662965 0.000567786 3 1 -0.000244767 -0.000004333 0.000249957 4 6 -0.003548182 0.000277067 0.003937382 5 6 -0.006249153 0.002116911 0.003074422 6 6 -0.000614443 0.000482147 -0.000072034 7 6 0.000166330 -0.000109778 0.000587871 8 1 -0.000584683 0.000175539 0.000251452 9 1 0.000264070 -0.000050197 -0.000076413 10 1 0.000193653 0.000033237 -0.000194161 11 6 0.000189611 0.000032332 -0.000381286 12 1 0.000101362 -0.000028886 -0.000113585 13 1 -0.000022088 0.000009528 -0.000003371 14 6 0.000337164 -0.000402880 -0.000157230 15 1 0.000196799 -0.000087428 -0.000151568 16 1 -0.000051702 -0.000020732 0.000049475 17 8 0.006455526 -0.001535135 -0.003602961 18 8 0.001042234 -0.000500957 0.000229286 19 16 0.003615128 -0.001434729 -0.004568142 ------------------------------------------------------------------- Cartesian Forces: Max 0.006455526 RMS 0.001775713 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 = 0.000005547 at pt 14 Maximum DWI gradient std dev = 0.025502174 at pt 25 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 = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.60998 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828012 -0.799129 0.701594 2 6 0 -1.474098 0.008150 -0.367626 3 1 0 0.747380 -0.702907 2.224601 4 6 0 0.182810 -0.092830 1.518404 5 6 0 -1.022280 1.416656 -0.481256 6 6 0 -0.452345 2.057388 0.587196 7 6 0 0.172158 1.272874 1.610057 8 1 0 -1.306881 1.955711 -1.385632 9 1 0 -0.339566 3.137109 0.607163 10 1 0 0.731001 1.789955 2.390550 11 6 0 -1.162336 -2.070559 0.970827 12 1 0 -1.916241 -2.619406 0.425932 13 1 0 -0.696856 -2.654359 1.751488 14 6 0 -2.450134 -0.452836 -1.163469 15 1 0 -2.850458 -1.454855 -1.099919 16 1 0 -2.915426 0.140353 -1.937661 17 8 0 0.803038 0.796217 -1.224904 18 8 0 1.843853 -1.516802 -0.613952 19 16 0 1.585383 -0.129466 -0.440890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487399 0.000000 3 H 2.193324 3.487149 0.000000 4 C 1.479121 2.512499 1.090710 0.000000 5 C 2.519241 1.483556 3.865994 2.780185 0.000000 6 C 2.883383 2.480935 3.426319 2.427758 1.370019 7 C 2.473629 2.867214 2.147616 1.368817 2.412663 8 H 3.489264 2.203926 4.931736 3.853456 1.090630 9 H 3.967552 3.468106 4.306191 3.396431 2.147257 10 H 3.462145 3.955354 2.498433 2.146166 3.385353 11 C 1.341937 2.491924 2.662600 2.453705 3.780057 12 H 2.138607 2.780157 3.742066 3.461660 4.232251 13 H 2.135734 3.490517 2.473423 2.718376 4.654483 14 C 2.495928 1.341089 4.665367 3.775505 2.449323 15 H 2.786702 2.137990 4.956036 4.232191 3.459848 16 H 3.493650 2.135395 5.608178 4.647346 2.708148 17 O 2.986109 2.557602 3.761589 2.949716 2.066336 18 O 3.063426 3.659912 3.149930 3.055111 4.103353 19 S 2.752852 3.063451 2.852355 2.409853 3.031836 6 7 8 9 10 6 C 0.000000 7 C 1.432379 0.000000 8 H 2.152352 3.409982 0.000000 9 H 1.085779 2.177850 2.510505 0.000000 10 H 2.173457 1.090343 4.294181 2.478187 0.000000 11 C 4.206091 3.656232 4.667402 5.284791 4.528124 12 H 4.903203 4.573117 4.958303 5.971283 5.505458 13 H 4.859622 4.024717 5.609492 5.914241 4.711592 14 C 3.654752 4.188906 2.675347 4.525190 5.270748 15 H 4.575276 4.890877 3.754493 5.504983 5.961460 16 H 4.014560 4.837570 2.487504 4.700184 5.895000 17 O 2.539732 2.943164 2.412886 3.184617 3.750228 18 O 4.414761 3.939932 4.751943 5.283685 4.604358 19 S 3.160953 2.858346 3.688589 3.933746 3.525791 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 H 1.080244 1.801450 0.000000 14 C 2.971644 2.739573 4.051871 0.000000 15 H 2.741685 2.134751 3.769262 1.080897 0.000000 16 H 4.052253 3.768449 5.132474 1.080622 1.802975 17 O 4.111245 4.667571 4.797402 3.485260 4.293132 18 O 3.443160 4.054060 3.653019 4.457837 4.719805 19 S 3.648390 4.383212 4.048484 4.112431 4.676287 16 17 18 19 16 H 0.000000 17 O 3.842546 0.000000 18 O 5.210480 2.608949 0.000000 19 S 4.750832 1.443478 1.421780 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): 1.2867373 1.0826423 0.9257757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4043779146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000048 0.000031 0.000023 Rot= 1.000000 -0.000018 -0.000020 -0.000019 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) = 0.707683751762E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787732 0.000548886 0.000632974 2 6 -0.001189000 0.000827131 0.000880404 3 1 -0.000344289 0.000005027 0.000337254 4 6 -0.004268140 0.000444170 0.004577986 5 6 -0.007168337 0.002407466 0.003707829 6 6 -0.000674789 0.000560903 0.000026581 7 6 0.000177722 -0.000042692 0.000680012 8 1 -0.000750866 0.000220938 0.000349322 9 1 0.000276416 -0.000037278 -0.000078533 10 1 0.000219729 0.000042575 -0.000192777 11 6 0.000224362 -0.000003200 -0.000552034 12 1 0.000141283 -0.000043249 -0.000159214 13 1 -0.000024672 0.000006031 -0.000015630 14 6 0.000419659 -0.000577587 -0.000255489 15 1 0.000261755 -0.000120971 -0.000199558 16 1 -0.000063692 -0.000037911 0.000051049 17 8 0.007568551 -0.001532300 -0.004559729 18 8 0.001375964 -0.000812674 0.000333267 19 16 0.004606075 -0.001855266 -0.005563714 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568551 RMS 0.002122189 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 = 0.000003914 at pt 67 Maximum DWI gradient std dev = 0.014399572 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.91499 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830926 -0.797251 0.703797 2 6 0 -1.478039 0.010775 -0.364470 3 1 0 0.734076 -0.702437 2.237410 4 6 0 0.169232 -0.090711 1.532792 5 6 0 -1.044450 1.424486 -0.469003 6 6 0 -0.454824 2.059043 0.586629 7 6 0 0.172894 1.272074 1.612458 8 1 0 -1.334473 1.963421 -1.371591 9 1 0 -0.329524 3.137742 0.604580 10 1 0 0.739806 1.792321 2.384846 11 6 0 -1.161632 -2.070678 0.968947 12 1 0 -1.910935 -2.621350 0.419372 13 1 0 -0.697615 -2.654379 1.750627 14 6 0 -2.448860 -0.454823 -1.164454 15 1 0 -2.840637 -1.460456 -1.107619 16 1 0 -2.917744 0.138752 -1.936181 17 8 0 0.821057 0.792585 -1.235705 18 8 0 1.847272 -1.518992 -0.613103 19 16 0 1.590875 -0.131571 -0.447691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487567 0.000000 3 H 2.193215 3.488826 0.000000 4 C 1.478766 2.514639 1.090753 0.000000 5 C 2.521342 1.482399 3.874484 2.788553 0.000000 6 C 2.883331 2.479307 3.429917 2.430250 1.365533 7 C 2.472939 2.867874 2.145736 1.365117 2.416119 8 H 3.490287 2.201757 4.940707 3.862128 1.090519 9 H 3.968049 3.469304 4.306315 3.396063 2.144515 10 H 3.463959 3.956196 2.499117 2.144145 3.385754 11 C 1.342120 2.492099 2.659848 2.451406 3.781216 12 H 2.138844 2.780267 3.739462 3.459904 4.231878 13 H 2.136013 3.490808 2.469165 2.715009 4.656629 14 C 2.495060 1.341360 4.665305 3.776522 2.447002 15 H 2.785678 2.138565 4.954027 4.231700 3.457890 16 H 3.492906 2.135276 5.609122 4.649285 2.704617 17 O 3.003047 2.579946 3.782220 2.978198 2.113586 18 O 3.070485 3.668746 3.167237 3.075820 4.128786 19 S 2.763001 3.073341 2.875719 2.438247 3.060507 6 7 8 9 10 6 C 0.000000 7 C 1.437245 0.000000 8 H 2.148849 3.413893 0.000000 9 H 1.086100 2.179210 2.508825 0.000000 10 H 2.175286 1.090243 4.294500 2.474464 0.000000 11 C 4.207177 3.656372 4.667113 5.287041 4.532439 12 H 4.904520 4.574336 4.955803 5.975140 5.510899 13 H 4.861089 4.024166 5.610518 5.915875 4.716096 14 C 3.655406 4.191301 2.670706 4.530738 5.273972 15 H 4.577057 4.893557 3.749819 5.511872 5.966359 16 H 4.014731 4.840382 2.480913 4.706197 5.897732 17 O 2.559822 2.960077 2.456752 3.195348 3.756923 18 O 4.420558 3.942932 4.777657 5.282647 4.602061 19 S 3.170724 2.867944 3.714868 3.934922 3.528306 11 12 13 14 15 11 C 0.000000 12 H 1.080152 0.000000 13 H 1.080298 1.801521 0.000000 14 C 2.969737 2.737098 4.050013 0.000000 15 H 2.739261 2.131600 3.766638 1.080748 0.000000 16 H 4.050343 3.765695 5.130605 1.080623 1.802755 17 O 4.121871 4.675255 4.806881 3.500494 4.301232 18 O 3.443943 4.050348 3.654145 4.460179 4.714283 19 S 3.652847 4.383317 4.053930 4.115543 4.673300 16 17 18 19 16 H 0.000000 17 O 3.859637 0.000000 18 O 5.215749 2.604638 0.000000 19 S 4.755662 1.437933 1.420576 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): 1.2831504 1.0756255 0.9215587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9586551601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000105 0.000028 0.000048 Rot= 1.000000 -0.000029 -0.000011 -0.000033 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) = 0.573548135372E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001109137 0.000672723 0.000885957 2 6 -0.001540889 0.000916076 0.001148236 3 1 -0.000418631 0.000018849 0.000395230 4 6 -0.004551672 0.000574580 0.004710251 5 6 -0.007278130 0.002404871 0.003956341 6 6 -0.000653822 0.000593416 0.000161477 7 6 0.000164059 0.000072887 0.000700970 8 1 -0.000847624 0.000243585 0.000425731 9 1 0.000251214 -0.000023739 -0.000070092 10 1 0.000215666 0.000043676 -0.000171634 11 6 0.000242138 -0.000041761 -0.000693220 12 1 0.000170687 -0.000052823 -0.000193589 13 1 -0.000021670 -0.000001424 -0.000031827 14 6 0.000479724 -0.000708749 -0.000339554 15 1 0.000305942 -0.000139776 -0.000228857 16 1 -0.000064521 -0.000056301 0.000042640 17 8 0.007893181 -0.001331843 -0.005063254 18 8 0.001599918 -0.001057470 0.000427776 19 16 0.005163566 -0.002126776 -0.006062583 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893181 RMS 0.002257759 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 = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009816183 at pt 47 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.22002 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834641 -0.795097 0.706658 2 6 0 -1.482827 0.013540 -0.360684 3 1 0 0.718922 -0.701490 2.251498 4 6 0 0.155600 -0.088491 1.546715 5 6 0 -1.065691 1.431719 -0.456841 6 6 0 -0.457014 2.060770 0.586694 7 6 0 0.173513 1.271869 1.614759 8 1 0 -1.364107 1.971725 -1.356000 9 1 0 -0.320965 3.138485 0.602443 10 1 0 0.747801 1.794466 2.379950 11 6 0 -1.160901 -2.070903 0.966755 12 1 0 -1.904977 -2.623555 0.411935 13 1 0 -0.698169 -2.654694 1.749191 14 6 0 -2.447454 -0.457061 -1.165635 15 1 0 -2.829914 -1.466528 -1.115892 16 1 0 -2.919866 0.136589 -1.935144 17 8 0 0.838731 0.789644 -1.247013 18 8 0 1.850999 -1.521564 -0.612073 19 16 0 1.596685 -0.133897 -0.454662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487702 0.000000 3 H 2.192909 3.490338 0.000000 4 C 1.478366 2.516550 1.090788 0.000000 5 C 2.523058 1.481378 3.882077 2.795858 0.000000 6 C 2.883222 2.478098 3.432853 2.432336 1.362042 7 C 2.472523 2.868664 2.144075 1.362178 2.419237 8 H 3.491446 2.199827 4.949660 3.870368 1.090480 9 H 3.968349 3.470277 4.306525 3.395900 2.142371 10 H 3.465525 3.957079 2.499426 2.142547 3.386402 11 C 1.342303 2.492114 2.656989 2.449385 3.782069 12 H 2.139097 2.780183 3.736732 3.458360 4.231360 13 H 2.136259 3.490950 2.464845 2.712069 4.658370 14 C 2.494176 1.341609 4.665027 3.777376 2.445229 15 H 2.784533 2.139061 4.951650 4.231047 3.456394 16 H 3.492180 2.135216 5.609914 4.651075 2.701982 17 O 3.021326 2.603373 3.804920 3.007108 2.159504 18 O 3.078874 3.678876 3.186559 3.096521 4.153679 19 S 2.774382 3.084472 2.901023 2.466637 3.088593 6 7 8 9 10 6 C 0.000000 7 C 1.441127 0.000000 8 H 2.145881 3.417526 0.000000 9 H 1.086383 2.180263 2.506985 0.000000 10 H 2.176756 1.090152 4.295218 2.471473 0.000000 11 C 4.208399 3.657143 4.666832 5.289228 4.536666 12 H 4.906122 4.576159 4.953254 5.978837 5.516268 13 H 4.862628 4.024400 5.611545 5.917621 4.720562 14 C 3.656772 4.193955 2.666249 4.536078 5.277329 15 H 4.579441 4.896514 3.745374 5.518482 5.971184 16 H 4.015941 4.843518 2.474575 4.712220 5.900879 17 O 2.580154 2.977381 2.502337 3.206624 3.764677 18 O 4.426859 3.946645 4.805559 5.282853 4.600576 19 S 3.180985 2.878212 3.743307 3.937429 3.531885 11 12 13 14 15 11 C 0.000000 12 H 1.080231 0.000000 13 H 1.080342 1.801558 0.000000 14 C 2.967623 2.734355 4.047937 0.000000 15 H 2.736475 2.128021 3.763612 1.080635 0.000000 16 H 4.048210 3.762602 5.128501 1.080620 1.802568 17 O 4.133041 4.682944 4.816924 3.515666 4.308882 18 O 3.444708 4.046026 3.654833 4.462767 4.708270 19 S 3.657417 4.383038 4.059278 4.118856 4.669894 16 17 18 19 16 H 0.000000 17 O 3.876476 0.000000 18 O 5.221220 2.601829 0.000000 19 S 4.760696 1.433611 1.419532 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): 1.2794055 1.0684293 0.9171195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4966486791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000149 0.000024 0.000067 Rot= 1.000000 -0.000038 -0.000002 -0.000045 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) = 0.435648815437E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001381599 0.000752885 0.001099977 2 6 -0.001811933 0.000948155 0.001351015 3 1 -0.000463767 0.000033538 0.000423224 4 6 -0.004557170 0.000672433 0.004553924 5 6 -0.006953719 0.002256804 0.003971533 6 6 -0.000605993 0.000595999 0.000285298 7 6 0.000135852 0.000184225 0.000683146 8 1 -0.000881842 0.000246130 0.000476969 9 1 0.000211959 -0.000012053 -0.000057708 10 1 0.000197663 0.000040808 -0.000144995 11 6 0.000250782 -0.000075005 -0.000796390 12 1 0.000188595 -0.000056743 -0.000215047 13 1 -0.000013924 -0.000010948 -0.000049670 14 6 0.000524721 -0.000788421 -0.000403094 15 1 0.000329727 -0.000145799 -0.000240972 16 1 -0.000055628 -0.000072632 0.000027155 17 8 0.007773163 -0.001090223 -0.005219302 18 8 0.001731090 -0.001210852 0.000506847 19 16 0.005382023 -0.002268301 -0.006251909 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773163 RMS 0.002265617 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= -0.0004315608 Current lowest Hessian eigenvalue = 0.0000522953 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007484903 at pt 47 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52508 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839132 -0.792701 0.710150 2 6 0 -1.488395 0.016412 -0.356309 3 1 0 0.702333 -0.700087 2.266497 4 6 0 0.141977 -0.086119 1.560147 5 6 0 -1.086009 1.438415 -0.444733 6 6 0 -0.459006 2.062550 0.587271 7 6 0 0.174012 1.272136 1.616978 8 1 0 -1.395030 1.980358 -1.339143 9 1 0 -0.313750 3.139345 0.600716 10 1 0 0.755073 1.796420 2.375754 11 6 0 -1.160135 -2.071226 0.964281 12 1 0 -1.898504 -2.625918 0.403771 13 1 0 -0.698403 -2.655355 1.747102 14 6 0 -2.445904 -0.459495 -1.167001 15 1 0 -2.818503 -1.472885 -1.124539 16 1 0 -2.921588 0.133880 -1.934692 17 8 0 0.856114 0.787239 -1.258641 18 8 0 1.855004 -1.524428 -0.610863 19 16 0 1.602729 -0.136400 -0.461832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487797 0.000000 3 H 2.192466 3.491671 0.000000 4 C 1.477948 2.518219 1.090819 0.000000 5 C 2.524398 1.480482 3.888718 2.802088 0.000000 6 C 2.883063 2.477229 3.435211 2.434019 1.359304 7 C 2.472317 2.869547 2.142582 1.359820 2.421974 8 H 3.492632 2.198127 4.958261 3.877963 1.090488 9 H 3.968499 3.471080 4.306795 3.395852 2.140680 10 H 3.466882 3.957997 2.499453 2.141274 3.387167 11 C 1.342480 2.491976 2.654162 2.447694 3.782645 12 H 2.139351 2.779896 3.734023 3.457072 4.230711 13 H 2.136482 3.490955 2.460672 2.709644 4.659757 14 C 2.493278 1.341840 4.664567 3.778078 2.443982 15 H 2.783279 2.139479 4.949002 4.230260 3.455335 16 H 3.491470 2.135213 5.610552 4.652712 2.700211 17 O 3.040758 2.627756 3.829149 3.036167 2.204160 18 O 3.088507 3.690163 3.207396 3.117127 4.177990 19 S 2.786927 3.096697 2.927838 2.494940 3.116031 6 7 8 9 10 6 C 0.000000 7 C 1.444218 0.000000 8 H 2.143353 3.420836 0.000000 9 H 1.086631 2.181094 2.505089 0.000000 10 H 2.177955 1.090067 4.296188 2.469127 0.000000 11 C 4.209730 3.658419 4.666505 5.291370 4.540811 12 H 4.907908 4.578430 4.950658 5.982348 5.521527 13 H 4.864273 4.025323 5.612489 5.919519 4.725050 14 C 3.658681 4.196790 2.662114 4.541207 5.280769 15 H 4.582229 4.899613 3.741286 5.524759 5.975856 16 H 4.018006 4.846930 2.468712 4.718256 5.904390 17 O 2.600644 2.994925 2.549051 3.218415 3.773259 18 O 4.433574 3.950922 4.834939 5.284146 4.599757 19 S 3.191669 2.889059 3.773181 3.941117 3.536412 11 12 13 14 15 11 C 0.000000 12 H 1.080297 0.000000 13 H 1.080376 1.801568 0.000000 14 C 2.965340 2.731366 4.045684 0.000000 15 H 2.733379 2.124056 3.760237 1.080552 0.000000 16 H 4.045893 3.759201 5.126206 1.080610 1.802406 17 O 4.144571 4.690541 4.827263 3.530732 4.316127 18 O 3.445451 4.041236 3.654981 4.465554 4.701934 19 S 3.662072 4.382420 4.064448 4.122266 4.666119 16 17 18 19 16 H 0.000000 17 O 3.892937 0.000000 18 O 5.226695 2.600231 0.000000 19 S 4.765691 1.430191 1.418617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755811 1.0611147 0.9125064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0246340077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000179 0.000020 0.000079 Rot= 1.000000 -0.000046 0.000006 -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) = 0.300029976728E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001585721 0.000791229 0.001259706 2 6 -0.001993631 0.000939925 0.001484588 3 1 -0.000482038 0.000046596 0.000426554 4 6 -0.004396681 0.000739014 0.004254136 5 6 -0.006436348 0.002053269 0.003854074 6 6 -0.000562751 0.000579796 0.000379296 7 6 0.000098068 0.000267060 0.000646951 8 1 -0.000868664 0.000234511 0.000503765 9 1 0.000171587 -0.000003058 -0.000045283 10 1 0.000175348 0.000036371 -0.000119985 11 6 0.000254619 -0.000098038 -0.000858215 12 1 0.000196046 -0.000055663 -0.000224223 13 1 -0.000003156 -0.000020452 -0.000066698 14 6 0.000557589 -0.000816753 -0.000443925 15 1 0.000336262 -0.000141812 -0.000239555 16 1 -0.000040104 -0.000084545 0.000008373 17 8 0.007425640 -0.000875994 -0.005142806 18 8 0.001789190 -0.001280048 0.000566419 19 16 0.005364746 -0.002311408 -0.006243172 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425640 RMS 0.002200532 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005971733 at pt 47 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83014 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844338 -0.790107 0.714220 2 6 0 -1.494653 0.019364 -0.351404 3 1 0 0.684729 -0.698264 2.282058 4 6 0 0.128418 -0.083582 1.573095 5 6 0 -1.105480 1.444650 -0.432658 6 6 0 -0.460899 2.064370 0.588263 7 6 0 0.174377 1.272763 1.619132 8 1 0 -1.426582 1.989096 -1.321317 9 1 0 -0.307701 3.140310 0.599347 10 1 0 0.761725 1.798212 2.372125 11 6 0 -1.159328 -2.071631 0.961571 12 1 0 -1.891663 -2.628341 0.395068 13 1 0 -0.698227 -2.656375 1.744341 14 6 0 -2.444204 -0.462050 -1.168532 15 1 0 -2.806624 -1.479340 -1.133375 16 1 0 -2.922747 0.130699 -1.934906 17 8 0 0.873267 0.785232 -1.270463 18 8 0 1.859257 -1.527503 -0.609480 19 16 0 1.608943 -0.139046 -0.469208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487853 0.000000 3 H 2.191939 3.492823 0.000000 4 C 1.477532 2.519653 1.090845 0.000000 5 C 2.525403 1.479695 3.894433 2.807319 0.000000 6 C 2.882868 2.476625 3.437084 2.435341 1.357136 7 C 2.472262 2.870484 2.141233 1.357904 2.424339 8 H 3.493764 2.196636 4.966271 3.884796 1.090524 9 H 3.968546 3.471755 4.307097 3.395860 2.139334 10 H 3.468066 3.958933 2.499286 2.140251 3.387959 11 C 1.342648 2.491707 2.651484 2.446343 3.782989 12 H 2.139591 2.779420 3.731451 3.456049 4.229948 13 H 2.136692 3.490847 2.456808 2.707754 4.660856 14 C 2.492378 1.342053 4.663967 3.778644 2.443194 15 H 2.781944 2.139827 4.946191 4.229373 3.454650 16 H 3.490778 2.135258 5.611047 4.654202 2.699199 17 O 3.061180 2.652973 3.854441 3.065202 2.247708 18 O 3.099252 3.702447 3.229264 3.137571 4.201741 19 S 2.800531 3.109868 2.955734 2.523100 3.142853 6 7 8 9 10 6 C 0.000000 7 C 1.446688 0.000000 8 H 2.141192 3.423805 0.000000 9 H 1.086849 2.181763 2.503225 0.000000 10 H 2.178948 1.089988 4.297283 2.467315 0.000000 11 C 4.211136 3.660072 4.666102 5.293468 4.544864 12 H 4.909780 4.580989 4.948030 5.985649 5.526626 13 H 4.866032 4.026815 5.613302 5.921577 4.729578 14 C 3.660960 4.199716 2.658386 4.546102 5.284224 15 H 4.585231 4.902727 3.737631 5.530652 5.980300 16 H 4.020716 4.850533 2.463461 4.724263 5.908168 17 O 2.621270 3.012622 2.596378 3.230676 3.782462 18 O 4.440638 3.955632 4.865174 5.286345 4.599448 19 S 3.202739 2.900405 3.803878 3.945822 3.541740 11 12 13 14 15 11 C 0.000000 12 H 1.080355 0.000000 13 H 1.080401 1.801559 0.000000 14 C 2.962938 2.728179 4.043306 0.000000 15 H 2.730053 2.119786 3.756593 1.080492 0.000000 16 H 4.043450 3.755558 5.123781 1.080594 1.802266 17 O 4.156331 4.698011 4.837695 3.545662 4.323039 18 O 3.446177 4.036133 3.654525 4.468502 4.695448 19 S 3.666789 4.381530 4.069371 4.125699 4.662053 16 17 18 19 16 H 0.000000 17 O 3.908915 0.000000 18 O 5.232012 2.599580 0.000000 19 S 4.770456 1.427417 1.417796 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): 1.2717414 1.0537230 0.9077581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5473141409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 0.000013 -0.000063 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) = 0.170061507322E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001717315 0.000794031 0.001362210 2 6 -0.002092647 0.000905051 0.001555062 3 1 -0.000479115 0.000056778 0.000412505 4 6 -0.004143801 0.000774961 0.003896311 5 6 -0.005862106 0.001840594 0.003664477 6 6 -0.000537114 0.000551849 0.000443389 7 6 0.000052579 0.000317175 0.000603234 8 1 -0.000824762 0.000214932 0.000509885 9 1 0.000135318 0.000003119 -0.000034359 10 1 0.000152994 0.000031434 -0.000099261 11 6 0.000255248 -0.000108936 -0.000879903 12 1 0.000195111 -0.000051065 -0.000223096 13 1 0.000008676 -0.000028250 -0.000080724 14 6 0.000578454 -0.000799557 -0.000462847 15 1 0.000329826 -0.000130981 -0.000229012 16 1 -0.000021582 -0.000090869 -0.000010112 17 8 0.006976361 -0.000707487 -0.004931366 18 8 0.001792795 -0.001285565 0.000604938 19 16 0.005201080 -0.002287216 -0.006101332 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976361 RMS 0.002096110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005106935 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.13523 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850174 -0.787365 0.718798 2 6 0 -1.501503 0.022368 -0.346037 3 1 0 0.666480 -0.696070 2.297893 4 6 0 0.114966 -0.080893 1.585583 5 6 0 -1.124218 1.450494 -0.420604 6 6 0 -0.462794 2.066214 0.589600 7 6 0 0.174578 1.273655 1.621234 8 1 0 -1.458260 1.997778 -1.302790 9 1 0 -0.302661 3.141360 0.598290 10 1 0 0.767845 1.799860 2.368933 11 6 0 -1.158477 -2.072094 0.958691 12 1 0 -1.884592 -2.630739 0.386021 13 1 0 -0.697586 -2.657722 1.740946 14 6 0 -2.442362 -0.464641 -1.170198 15 1 0 -2.794475 -1.485723 -1.142259 16 1 0 -2.923245 0.127174 -1.935799 17 8 0 0.890256 0.783508 -1.282409 18 8 0 1.863728 -1.530722 -0.607940 19 16 0 1.615287 -0.141811 -0.476779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487874 0.000000 3 H 2.191374 3.493805 0.000000 4 C 1.477131 2.520872 1.090869 0.000000 5 C 2.526134 1.479003 3.899303 2.811675 0.000000 6 C 2.882651 2.476216 3.438566 2.436362 1.355399 7 C 2.472310 2.871432 2.140012 1.356329 2.426365 8 H 3.494797 2.195334 4.973556 3.890838 1.090576 9 H 3.968523 3.472331 4.307406 3.395891 2.138253 10 H 3.469102 3.959859 2.498998 2.139421 3.388728 11 C 1.342805 2.491335 2.649032 2.445308 3.783154 12 H 2.139810 2.778785 3.729097 3.455271 4.229099 13 H 2.136892 3.490654 2.453354 2.706368 4.661733 14 C 2.491489 1.342250 4.663273 3.779090 2.442773 15 H 2.780564 2.140113 4.943319 4.228418 3.454260 16 H 3.490113 2.135340 5.611417 4.655551 2.698794 17 O 3.082461 2.678924 3.880436 3.094130 2.290345 18 O 3.110961 3.715570 3.251755 3.157802 4.224993 19 S 2.815074 3.123848 2.984333 2.551081 3.169144 6 7 8 9 10 6 C 0.000000 7 C 1.448675 0.000000 8 H 2.139341 3.426431 0.000000 9 H 1.087040 2.182313 2.501458 0.000000 10 H 2.179780 1.089913 4.298403 2.465924 0.000000 11 C 4.212576 3.661972 4.665621 5.295508 4.548794 12 H 4.911652 4.583692 4.945403 5.988713 5.531507 13 H 4.867885 4.028738 5.613968 5.923764 4.734121 14 C 3.663443 4.202636 2.655098 4.550727 5.287613 15 H 4.588282 4.905745 3.734437 5.536112 5.984450 16 H 4.023847 4.854216 2.458870 4.730157 5.912084 17 O 2.642063 3.030442 2.643935 3.243385 3.792130 18 O 4.448006 3.960679 4.895787 5.289289 4.599512 19 S 3.214181 2.912189 3.834947 3.951393 3.547721 11 12 13 14 15 11 C 0.000000 12 H 1.080406 0.000000 13 H 1.080419 1.801536 0.000000 14 C 2.960479 2.724869 4.040868 0.000000 15 H 2.726593 2.115322 3.752785 1.080450 0.000000 16 H 4.040947 3.751764 5.121295 1.080573 1.802144 17 O 4.168248 4.705371 4.848090 3.560450 4.329698 18 O 3.446902 4.030868 3.653454 4.471585 4.688963 19 S 3.671557 4.380450 4.074003 4.129112 4.657785 16 17 18 19 16 H 0.000000 17 O 3.924344 0.000000 18 O 5.237073 2.599657 0.000000 19 S 4.774867 1.425104 1.417040 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): 1.2679359 1.0462758 0.9029035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0678249464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000203 0.000014 0.000085 Rot= 1.000000 -0.000057 0.000019 -0.000068 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) = 0.474911334777E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001781813 0.000769345 0.001411646 2 6 -0.002122205 0.000853697 0.001572706 3 1 -0.000461227 0.000063759 0.000387682 4 6 -0.003844541 0.000783378 0.003526281 5 6 -0.005298400 0.001639388 0.003438502 6 6 -0.000532059 0.000516471 0.000483987 7 6 0.000000454 0.000338707 0.000557876 8 1 -0.000764038 0.000192105 0.000500370 9 1 0.000104150 0.000006904 -0.000025024 10 1 0.000131967 0.000026498 -0.000082931 11 6 0.000252526 -0.000107964 -0.000865681 12 1 0.000188112 -0.000044495 -0.000214063 13 1 0.000019842 -0.000033309 -0.000090442 14 6 0.000586220 -0.000746027 -0.000462310 15 1 0.000314595 -0.000116056 -0.000213262 16 1 -0.000003244 -0.000091531 -0.000025672 17 8 0.006495737 -0.000583327 -0.004654347 18 8 0.001757267 -0.001248654 0.000622868 19 16 0.004956656 -0.002218890 -0.005868186 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495737 RMS 0.001972272 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733270 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.44032 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856545 -0.784523 0.723805 2 6 0 -1.508847 0.025402 -0.340282 3 1 0 0.647896 -0.693557 2.313774 4 6 0 0.101660 -0.078080 1.597636 5 6 0 -1.142340 1.456015 -0.408570 6 6 0 -0.464790 2.068070 0.591236 7 6 0 0.174580 1.274732 1.623299 8 1 0 -1.489720 2.006299 -1.283783 9 1 0 -0.298525 3.142471 0.597526 10 1 0 0.773483 1.801379 2.366075 11 6 0 -1.157585 -2.072585 0.955713 12 1 0 -1.877408 -2.633053 0.376825 13 1 0 -0.696466 -2.659333 1.737010 14 6 0 -2.440395 -0.467182 -1.171965 15 1 0 -2.782222 -1.491892 -1.151094 16 1 0 -2.923058 0.123459 -1.937317 17 8 0 0.907153 0.781973 -1.294454 18 8 0 1.868386 -1.534039 -0.606265 19 16 0 1.621738 -0.144675 -0.484525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 H 2.190804 3.494633 0.000000 4 C 1.476754 2.521898 1.090889 0.000000 5 C 2.526651 1.478392 3.903430 2.815289 0.000000 6 C 2.882419 2.475939 3.439738 2.437144 1.353994 7 C 2.472416 2.872351 2.138913 1.355020 2.428093 8 H 3.495712 2.194199 4.980064 3.896114 1.090634 9 H 3.968453 3.472820 4.307706 3.395927 2.137379 10 H 3.470005 3.960744 2.498642 2.138741 3.389441 11 C 1.342948 2.490891 2.646849 2.444548 3.783189 12 H 2.140004 2.778031 3.727006 3.454703 4.228196 13 H 2.137082 3.490402 2.450355 2.705419 4.662446 14 C 2.490629 1.342430 4.662528 3.779436 2.442622 15 H 2.779181 2.140346 4.940482 4.227429 3.454086 16 H 3.489481 2.135446 5.611685 4.656763 2.698838 17 O 3.104498 2.705532 3.906880 3.122931 2.332283 18 O 3.123477 3.729384 3.274543 3.177784 4.247820 19 S 2.830434 3.138519 3.013323 2.578850 3.195013 6 7 8 9 10 6 C 0.000000 7 C 1.450287 0.000000 8 H 2.137754 3.428732 0.000000 9 H 1.087207 2.182770 2.499831 0.000000 10 H 2.180481 1.089843 4.299482 2.464852 0.000000 11 C 4.214005 3.663997 4.665077 5.297461 4.552554 12 H 4.913452 4.586407 4.942823 5.991515 5.536111 13 H 4.869785 4.030945 5.614495 5.926019 4.738610 14 C 3.665978 4.205456 2.652243 4.555030 5.290851 15 H 4.591245 4.908579 3.731689 5.541096 5.988251 16 H 4.027180 4.857857 2.454924 4.735825 5.915997 17 O 2.663100 3.048402 2.691484 3.256562 3.802174 18 O 4.455660 3.965997 4.926449 5.292859 4.599851 19 S 3.226004 2.924364 3.866093 3.957723 3.554234 11 12 13 14 15 11 C 0.000000 12 H 1.080453 0.000000 13 H 1.080430 1.801504 0.000000 14 C 2.958029 2.721525 4.038434 0.000000 15 H 2.723102 2.110799 3.748925 1.080422 0.000000 16 H 4.038456 3.747932 5.118820 1.080548 1.802038 17 O 4.180299 4.712680 4.858390 3.575118 4.336185 18 O 3.447652 4.025576 3.651806 4.474796 4.682602 19 S 3.676379 4.379266 4.078333 4.132495 4.653404 16 17 18 19 16 H 0.000000 17 O 3.939217 0.000000 18 O 5.241844 2.600285 0.000000 19 S 4.778878 1.423128 1.416330 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): 1.2642025 1.0387796 0.8979616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5880207885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000204 0.000014 0.000085 Rot= 1.000000 -0.000061 0.000024 -0.000072 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) = -0.668956627237E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001789389 0.000725303 0.001415551 2 6 -0.002096933 0.000792907 0.001548421 3 1 -0.000433707 0.000067719 0.000357006 4 6 -0.003526925 0.000769150 0.003166466 5 6 -0.004773691 0.001456763 0.003197164 6 6 -0.000545702 0.000476883 0.000508725 7 6 -0.000057024 0.000338668 0.000514581 8 1 -0.000696303 0.000168970 0.000480143 9 1 0.000077352 0.000008958 -0.000016776 10 1 0.000112359 0.000021835 -0.000070062 11 6 0.000245436 -0.000096894 -0.000821586 12 1 0.000177078 -0.000037151 -0.000199444 13 1 0.000029117 -0.000035301 -0.000095350 14 6 0.000579797 -0.000666635 -0.000445485 15 1 0.000293992 -0.000099116 -0.000195199 16 1 0.000012626 -0.000087278 -0.000036864 17 8 0.006022057 -0.000496489 -0.004355561 18 8 0.001694485 -0.001186094 0.000622156 19 16 0.004675378 -0.002122197 -0.005573884 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022057 RMS 0.001840716 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683155 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.74542 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863352 -0.781625 0.729158 2 6 0 -1.516593 0.028446 -0.334210 3 1 0 0.629226 -0.690778 2.329525 4 6 0 0.088535 -0.075176 1.609275 5 6 0 -1.159959 1.461265 -0.396559 6 6 0 -0.466988 2.069925 0.593146 7 6 0 0.174336 1.275930 1.625343 8 1 0 -1.520743 2.014597 -1.264469 9 1 0 -0.295247 3.143625 0.597061 10 1 0 0.778649 1.802778 2.363484 11 6 0 -1.156665 -2.073075 0.952717 12 1 0 -1.870213 -2.635239 0.367659 13 1 0 -0.694892 -2.661118 1.732662 14 6 0 -2.438336 -0.469591 -1.173793 15 1 0 -2.769999 -1.497735 -1.159824 16 1 0 -2.922228 0.119719 -1.939357 17 8 0 0.924035 0.780550 -1.306609 18 8 0 1.873204 -1.537419 -0.604481 19 16 0 1.628293 -0.147623 -0.492419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487847 0.000000 3 H 2.190255 3.495326 0.000000 4 C 1.476403 2.522757 1.090905 0.000000 5 C 2.527008 1.477852 3.906917 2.818289 0.000000 6 C 2.882177 2.475741 3.440665 2.437741 1.352845 7 C 2.472545 2.873205 2.137928 1.353923 2.429564 8 H 3.496508 2.193216 4.985800 3.900682 1.090692 9 H 3.968348 3.473225 4.307984 3.395960 2.136666 10 H 3.470782 3.961558 2.498260 2.138176 3.390084 11 C 1.343076 2.490406 2.644948 2.444012 3.783136 12 H 2.140172 2.777208 3.725190 3.454306 4.227273 13 H 2.137262 3.490115 2.447810 2.704825 4.663036 14 C 2.489812 1.342591 4.661769 3.779696 2.442652 15 H 2.777835 2.140536 4.937759 4.226440 3.454054 16 H 3.488891 2.135565 5.611869 4.657839 2.699179 17 O 3.127218 2.732743 3.933597 3.151619 2.373731 18 O 3.136647 3.743755 3.297373 3.197485 4.270294 19 S 2.846490 3.153782 3.042452 2.606380 3.220568 6 7 8 9 10 6 C 0.000000 7 C 1.451605 0.000000 8 H 2.136397 3.430734 0.000000 9 H 1.087356 2.183153 2.498367 0.000000 10 H 2.181073 1.089777 4.300478 2.464016 0.000000 11 C 4.215376 3.666037 4.664497 5.299292 4.556088 12 H 4.915125 4.589030 4.940338 5.994032 5.540377 13 H 4.871673 4.033289 5.614902 5.928267 4.742955 14 C 3.668437 4.208095 2.649791 4.558957 5.293863 15 H 4.594014 4.911159 3.729352 5.545563 5.991660 16 H 4.030518 4.861339 2.451570 4.741145 5.919765 17 O 2.684493 3.066561 2.738903 3.270281 3.812568 18 O 4.463602 3.971549 4.956942 5.296986 4.600411 19 S 3.238236 2.936905 3.897138 3.964755 3.561199 11 12 13 14 15 11 C 0.000000 12 H 1.080496 0.000000 13 H 1.080436 1.801467 0.000000 14 C 2.955653 2.718247 4.036070 0.000000 15 H 2.719686 2.106355 3.745130 1.080405 0.000000 16 H 4.036044 3.744175 5.116424 1.080521 1.801944 17 O 4.192498 4.720022 4.868590 3.589712 4.342582 18 O 3.448463 4.020377 3.649665 4.478141 4.676464 19 S 3.681274 4.378072 4.082381 4.135869 4.649001 16 17 18 19 16 H 0.000000 17 O 3.953582 0.000000 18 O 5.246348 2.601324 0.000000 19 S 4.782504 1.421404 1.415653 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): 1.2605694 1.0312297 0.8929433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1087990182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000203 0.000017 0.000085 Rot= 1.000000 -0.000063 0.000028 -0.000074 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) = -0.172880136068E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001751726 0.000669126 0.001382653 2 6 -0.002030472 0.000727471 0.001492293 3 1 -0.000400560 0.000069066 0.000323748 4 6 -0.003207651 0.000737707 0.002826625 5 6 -0.004296489 0.001293523 0.002952803 6 6 -0.000574225 0.000435875 0.000524309 7 6 -0.000118229 0.000324353 0.000475964 8 1 -0.000627682 0.000147079 0.000453246 9 1 0.000053845 0.000009960 -0.000009037 10 1 0.000093931 0.000017647 -0.000059489 11 6 0.000232753 -0.000078219 -0.000754501 12 1 0.000163519 -0.000029884 -0.000181229 13 1 0.000035811 -0.000034470 -0.000095638 14 6 0.000558858 -0.000571652 -0.000415746 15 1 0.000270499 -0.000081637 -0.000176622 16 1 0.000024723 -0.000079295 -0.000043323 17 8 0.005574823 -0.000439207 -0.004060115 18 8 0.001613459 -0.001109710 0.000605611 19 16 0.004384815 -0.002007733 -0.005241552 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574823 RMS 0.001708347 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004813950 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05052 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870498 -0.778711 0.734772 2 6 0 -1.524652 0.031481 -0.327893 3 1 0 0.610677 -0.687785 2.345000 4 6 0 0.075624 -0.072212 1.620509 5 6 0 -1.177164 1.466288 -0.384576 6 6 0 -0.469484 2.071770 0.595327 7 6 0 0.173797 1.277200 1.627391 8 1 0 -1.551196 2.022640 -1.244983 9 1 0 -0.292833 3.144813 0.596933 10 1 0 0.783319 1.804066 2.361131 11 6 0 -1.155737 -2.073533 0.949785 12 1 0 -1.863099 -2.637273 0.358689 13 1 0 -0.692922 -2.662979 1.728054 14 6 0 -2.436229 -0.471800 -1.175640 15 1 0 -2.757919 -1.503165 -1.168411 16 1 0 -2.920848 0.116112 -1.941781 17 8 0 0.940982 0.779171 -1.318907 18 8 0 1.878157 -1.540839 -0.602617 19 16 0 1.634958 -0.150640 -0.500432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487813 0.000000 3 H 2.189744 3.495902 0.000000 4 C 1.476081 2.523471 1.090917 0.000000 5 C 2.527252 1.477373 3.909858 2.820784 0.000000 6 C 2.881926 2.475580 3.441402 2.438196 1.351899 7 C 2.472668 2.873966 2.137053 1.352996 2.430814 8 H 3.497191 2.192367 4.990799 3.904611 1.090746 9 H 3.968216 3.473546 4.308233 3.395986 2.136082 10 H 3.471439 3.962277 2.497877 2.137703 3.390648 11 C 1.343189 2.489907 2.643321 2.443646 3.783028 12 H 2.140315 2.776362 3.723641 3.454037 4.226364 13 H 2.137430 3.489814 2.445687 2.704496 4.663532 14 C 2.489053 1.342735 4.661029 3.779884 2.442787 15 H 2.776563 2.140691 4.935215 4.225479 3.454104 16 H 3.488350 2.135687 5.611989 4.658779 2.699685 17 O 3.150564 2.760525 3.960465 3.180230 2.414880 18 O 3.150326 3.758560 3.320038 3.216874 4.292475 19 S 2.863130 3.169554 3.071508 2.633641 3.245906 6 7 8 9 10 6 C 0.000000 7 C 1.452690 0.000000 8 H 2.135241 3.432464 0.000000 9 H 1.087487 2.183475 2.497079 0.000000 10 H 2.181569 1.089715 4.301370 2.463351 0.000000 11 C 4.216648 3.668000 4.663906 5.300966 4.559343 12 H 4.916630 4.591475 4.937999 5.996250 5.544258 13 H 4.873484 4.035634 5.615211 5.930426 4.747058 14 C 3.670716 4.210488 2.647701 4.562460 5.296583 15 H 4.596507 4.913441 3.727378 5.549486 5.994649 16 H 4.033696 4.864560 2.448740 4.746005 5.923267 17 O 2.706385 3.085008 2.786149 3.284662 3.823343 18 O 4.471849 3.977326 4.987131 5.301646 4.601181 19 S 3.250918 2.949805 3.927986 3.972480 3.568573 11 12 13 14 15 11 C 0.000000 12 H 1.080536 0.000000 13 H 1.080439 1.801426 0.000000 14 C 2.953411 2.715127 4.033834 0.000000 15 H 2.716443 2.102127 3.741509 1.080395 0.000000 16 H 4.033771 3.740604 5.114165 1.080494 1.801861 17 O 4.204891 4.727503 4.878730 3.604303 4.348974 18 O 3.449381 4.015380 3.647146 4.481643 4.670626 19 S 3.686276 4.376967 4.086199 4.139276 4.644663 16 17 18 19 16 H 0.000000 17 O 3.967537 0.000000 18 O 5.250648 2.602656 0.000000 19 S 4.785814 1.419878 1.415006 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): 1.2570573 1.0236137 0.8878529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6303743850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 0.000030 -0.000075 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) = -0.270577022417E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001680183 0.000606760 0.001321674 2 6 -0.001934545 0.000660695 0.001413191 3 1 -0.000364555 0.000068249 0.000289933 4 6 -0.002896458 0.000694132 0.002510197 5 6 -0.003866116 0.001147957 0.002712575 6 6 -0.000613273 0.000395890 0.000535863 7 6 -0.000181359 0.000302196 0.000443823 8 1 -0.000561582 0.000127097 0.000422624 9 1 0.000032752 0.000010471 -0.000001380 10 1 0.000076474 0.000014080 -0.000050275 11 6 0.000213515 -0.000054678 -0.000671423 12 1 0.000148465 -0.000023169 -0.000161017 13 1 0.000039703 -0.000031407 -0.000091956 14 6 0.000524095 -0.000470158 -0.000376339 15 1 0.000245761 -0.000064630 -0.000158485 16 1 0.000032590 -0.000068907 -0.000045450 17 8 0.005162500 -0.000404485 -0.003780643 18 8 0.001521057 -0.001027333 0.000576438 19 16 0.004101159 -0.001882761 -0.004889348 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162500 RMS 0.001579281 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026731 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35563 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877890 -0.775812 0.740566 2 6 0 -1.532945 0.034489 -0.321402 3 1 0 0.592430 -0.684629 2.360074 4 6 0 0.062963 -0.069221 1.631340 5 6 0 -1.194024 1.471112 -0.372633 6 6 0 -0.472370 2.073603 0.597793 7 6 0 0.172909 1.278509 1.629470 8 1 0 -1.580994 2.030410 -1.225436 9 1 0 -0.291334 3.146034 0.597206 10 1 0 0.787440 1.805258 2.359018 11 6 0 -1.154836 -2.073928 0.946993 12 1 0 -1.856156 -2.639136 0.350065 13 1 0 -0.690639 -2.664818 1.723343 14 6 0 -2.434128 -0.473748 -1.177462 15 1 0 -2.746083 -1.508119 -1.176829 16 1 0 -2.919050 0.112773 -1.944440 17 8 0 0.958071 0.777779 -1.331393 18 8 0 1.883224 -1.544281 -0.600704 19 16 0 1.641748 -0.153713 -0.508540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487770 0.000000 3 H 2.189283 3.496378 0.000000 4 C 1.475789 2.524060 1.090924 0.000000 5 C 2.527414 1.476949 3.912329 2.822862 0.000000 6 C 2.881666 2.475424 3.441988 2.438544 1.351113 7 C 2.472765 2.874617 2.136280 1.352209 2.431875 8 H 3.497771 2.191640 4.995106 3.907968 1.090795 9 H 3.968058 3.473781 4.308448 3.396002 2.135603 10 H 3.471979 3.962885 2.497512 2.137301 3.391131 11 C 1.343285 2.489420 2.641947 2.443402 3.782890 12 H 2.140437 2.775537 3.722338 3.453859 4.225500 13 H 2.137582 3.489516 2.443939 2.704349 4.663950 14 C 2.488363 1.342860 4.660330 3.780009 2.442967 15 H 2.775395 2.140817 4.932898 4.224568 3.454191 16 H 3.487861 2.135806 5.612056 4.659584 2.700255 17 O 3.174495 2.788857 3.987387 3.208802 2.455901 18 O 3.164380 3.773690 3.342358 3.235919 4.314403 19 S 2.880252 3.185767 3.100304 2.660598 3.271105 6 7 8 9 10 6 C 0.000000 7 C 1.453588 0.000000 8 H 2.134262 3.433951 0.000000 9 H 1.087604 2.183745 2.495969 0.000000 10 H 2.181983 1.089658 4.302149 2.462807 0.000000 11 C 4.217786 3.669811 4.663330 5.302452 4.562273 12 H 4.917941 4.593683 4.935847 5.998162 5.547714 13 H 4.875156 4.037865 5.615443 5.932422 4.750829 14 C 3.672740 4.212589 2.645931 4.565505 5.298968 15 H 4.598672 4.915396 3.725719 5.552849 5.997205 16 H 4.036588 4.867441 2.446363 4.750319 5.926409 17 O 2.728934 3.103856 2.833225 3.299870 3.834575 18 O 4.480436 3.983340 5.016923 5.306859 4.602185 19 S 3.264108 2.963078 3.958585 3.980931 3.576353 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 H 1.080439 1.801383 0.000000 14 C 2.951351 2.712249 4.031775 0.000000 15 H 2.713453 2.098232 3.738154 1.080389 0.000000 16 H 4.031687 3.737312 5.112089 1.080469 1.801787 17 O 4.217541 4.735239 4.888878 3.618982 4.355454 18 O 3.450463 4.010690 3.644389 4.485334 4.665159 19 S 3.691433 4.376055 4.089863 4.142782 4.640483 16 17 18 19 16 H 0.000000 17 O 3.981222 0.000000 18 O 5.254835 2.604185 0.000000 19 S 4.788914 1.418512 1.414385 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): 1.2536802 1.0159155 0.8826893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1525106867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000204 0.000031 0.000092 Rot= 1.000000 -0.000067 0.000031 -0.000075 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) = -0.360297746329E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001584890 0.000542806 0.001240707 2 6 -0.001818824 0.000594931 0.001318731 3 1 -0.000327531 0.000065685 0.000256782 4 6 -0.002598878 0.000642742 0.002217791 5 6 -0.003478292 0.001017713 0.002480471 6 6 -0.000658610 0.000358889 0.000546777 7 6 -0.000244555 0.000277254 0.000419120 8 1 -0.000499668 0.000109209 0.000390241 9 1 0.000013526 0.000010900 0.000006402 10 1 0.000059912 0.000011237 -0.000041763 11 6 0.000187296 -0.000028864 -0.000578900 12 1 0.000132574 -0.000017223 -0.000140059 13 1 0.000040899 -0.000026856 -0.000085202 14 6 0.000477183 -0.000369508 -0.000330235 15 1 0.000220811 -0.000048785 -0.000141183 16 1 0.000036384 -0.000057357 -0.000044075 17 8 0.004787076 -0.000386359 -0.003522034 18 8 0.001422548 -0.000943951 0.000537890 19 16 0.003833038 -0.001752464 -0.004531463 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787076 RMS 0.001455971 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258090 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66074 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885445 -0.772958 0.746461 2 6 0 -1.541397 0.037455 -0.314803 3 1 0 0.574647 -0.681363 2.374625 4 6 0 0.050591 -0.066232 1.641756 5 6 0 -1.210586 1.475759 -0.360745 6 6 0 -0.475737 2.075426 0.600570 7 6 0 0.171616 1.279836 1.631619 8 1 0 -1.610074 2.037897 -1.205926 9 1 0 -0.290827 3.147299 0.597960 10 1 0 0.790944 1.806369 2.357176 11 6 0 -1.154003 -2.074236 0.944414 12 1 0 -1.849478 -2.640816 0.341920 13 1 0 -0.688150 -2.666548 1.718684 14 6 0 -2.432096 -0.475395 -1.179214 15 1 0 -2.734585 -1.512553 -1.185044 16 1 0 -2.916984 0.109812 -1.947183 17 8 0 0.975381 0.776323 -1.344113 18 8 0 1.888383 -1.547736 -0.598771 19 16 0 1.648683 -0.156830 -0.516717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487724 0.000000 3 H 2.188876 3.496766 0.000000 4 C 1.475526 2.524540 1.090926 0.000000 5 C 2.527518 1.476572 3.914395 2.824591 0.000000 6 C 2.881395 2.475251 3.442451 2.438809 1.350456 7 C 2.472822 2.875150 2.135602 1.351536 2.432773 8 H 3.498257 2.191023 4.998773 3.910813 1.090835 9 H 3.967876 3.473931 4.308625 3.396006 2.135209 10 H 3.472407 3.963375 2.497179 2.136956 3.391536 11 C 1.343366 2.488963 2.640801 2.443238 3.782737 12 H 2.140539 2.774768 3.721254 3.453740 4.224703 13 H 2.137716 3.489231 2.442514 2.704312 4.664298 14 C 2.487749 1.342969 4.659689 3.780082 2.443149 15 H 2.774353 2.140921 4.930836 4.223725 3.454280 16 H 3.487428 2.135916 5.612083 4.660255 2.700813 17 O 3.198975 2.817725 4.014281 3.237367 2.496932 18 O 3.178687 3.789044 3.364162 3.254580 4.336102 19 S 2.897764 3.202362 3.128666 2.687212 3.296223 6 7 8 9 10 6 C 0.000000 7 C 1.454336 0.000000 8 H 2.133438 3.435220 0.000000 9 H 1.087709 2.183970 2.495033 0.000000 10 H 2.182324 1.089604 4.302811 2.462349 0.000000 11 C 4.218764 3.671419 4.662788 5.303728 4.564845 12 H 4.919046 4.595613 4.933913 5.999769 5.550724 13 H 4.876641 4.039892 5.615611 5.934199 4.754196 14 C 3.674460 4.214372 2.644441 4.568073 5.300989 15 H 4.600479 4.917015 3.724333 5.555653 5.999327 16 H 4.039105 4.869931 2.444378 4.754028 5.929126 17 O 2.752309 3.123227 2.880146 3.316091 3.846369 18 O 4.489408 3.989623 5.046246 5.312671 4.603478 19 S 3.277874 2.976757 3.988901 3.990172 3.584568 11 12 13 14 15 11 C 0.000000 12 H 1.080601 0.000000 13 H 1.080439 1.801339 0.000000 14 C 2.949510 2.709676 4.029927 0.000000 15 H 2.710778 2.094758 3.735136 1.080385 0.000000 16 H 4.029826 3.734370 5.110231 1.080445 1.801720 17 O 4.230521 4.743350 4.899125 3.633852 4.362121 18 O 3.451772 4.006411 3.641546 4.489250 4.660127 19 S 3.696809 4.375451 4.093470 4.146461 4.636559 16 17 18 19 16 H 0.000000 17 O 3.994800 0.000000 18 O 5.259014 2.605831 0.000000 19 S 4.791935 1.417284 1.413792 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): 1.2504471 1.0081179 0.8774473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6747140436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000210 0.000042 0.000101 Rot= 1.000000 -0.000068 0.000031 -0.000074 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) = -0.442469346473E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-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 6 -0.001474419 0.000480615 0.001146905 2 6 -0.001691049 0.000531885 0.001215341 3 1 -0.000290705 0.000061745 0.000225041 4 6 -0.002318010 0.000586973 0.001948986 5 6 -0.003127903 0.000900547 0.002258558 6 6 -0.000706306 0.000326238 0.000558847 7 6 -0.000306026 0.000253137 0.000401997 8 1 -0.000442600 0.000093374 0.000357318 9 1 -0.000004080 0.000011497 0.000014357 10 1 0.000044285 0.000009173 -0.000033570 11 6 0.000154317 -0.000002992 -0.000482680 12 1 0.000116279 -0.000012108 -0.000119308 13 1 0.000039723 -0.000021545 -0.000076344 14 6 0.000420538 -0.000275156 -0.000280090 15 1 0.000196283 -0.000034556 -0.000124819 16 1 0.000036651 -0.000045683 -0.000040166 17 8 0.004446778 -0.000379835 -0.003284636 18 8 0.001321992 -0.000862612 0.000493028 19 16 0.003584253 -0.001620697 -0.004178765 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446778 RMS 0.001339842 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465225 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.96584 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893083 -0.770168 0.752385 2 6 0 -1.549940 0.040364 -0.308161 3 1 0 0.557488 -0.678040 2.388539 4 6 0 0.038552 -0.063269 1.651738 5 6 0 -1.226870 1.480239 -0.348937 6 6 0 -0.479668 2.077248 0.603697 7 6 0 0.169865 1.281175 1.633881 8 1 0 -1.638375 2.045088 -1.186551 9 1 0 -0.291409 3.148627 0.599289 10 1 0 0.793750 1.807423 2.355653 11 6 0 -1.153291 -2.074433 0.942111 12 1 0 -1.843166 -2.642302 0.334370 13 1 0 -0.685571 -2.668098 1.714217 14 6 0 -2.430199 -0.476712 -1.180850 15 1 0 -2.723522 -1.516443 -1.193013 16 1 0 -2.914810 0.107304 -1.949870 17 8 0 0.992976 0.774759 -1.357112 18 8 0 1.893616 -1.551193 -0.596847 19 16 0 1.655785 -0.159977 -0.524945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487677 0.000000 3 H 2.188525 3.497077 0.000000 4 C 1.475292 2.524926 1.090924 0.000000 5 C 2.527580 1.476238 3.916105 2.826024 0.000000 6 C 2.881111 2.475049 3.442814 2.439007 1.349904 7 C 2.472832 2.875564 2.135014 1.350959 2.433528 8 H 3.498657 2.190504 5.001851 3.913200 1.090866 9 H 3.967671 3.473999 4.308762 3.395998 2.134886 10 H 3.472729 3.963747 2.496884 2.136658 3.391867 11 C 1.343432 2.488549 2.639854 2.443121 3.782580 12 H 2.140626 2.774081 3.720359 3.453655 4.223988 13 H 2.137830 3.488970 2.441360 2.704329 4.664580 14 C 2.487216 1.343060 4.659115 3.780109 2.443305 15 H 2.773447 2.141005 4.929043 4.222958 3.454350 16 H 3.487051 2.136015 5.612077 4.660796 2.701311 17 O 3.223972 2.847113 4.041061 3.265944 2.538077 18 O 3.193136 3.804533 3.385286 3.272815 4.357577 19 S 2.915585 3.219287 3.156427 2.713438 3.321294 6 7 8 9 10 6 C 0.000000 7 C 1.454959 0.000000 8 H 2.132750 3.436296 0.000000 9 H 1.087802 2.184155 2.494261 0.000000 10 H 2.182602 1.089553 4.303362 2.461954 0.000000 11 C 4.219567 3.672790 4.662291 5.304783 4.567042 12 H 4.919941 4.597248 4.932217 6.001083 5.553284 13 H 4.877906 4.041656 5.615729 5.935716 4.757113 14 C 3.675853 4.215829 2.643198 4.570165 5.302639 15 H 4.601920 4.918300 3.723182 5.557913 6.001026 16 H 4.041201 4.872008 2.442734 4.757110 5.931387 17 O 2.776676 3.143247 2.926915 3.333527 3.858848 18 O 4.498819 3.996219 5.075032 5.319153 4.605134 19 S 3.292289 2.990887 4.018896 4.000291 3.593273 11 12 13 14 15 11 C 0.000000 12 H 1.080626 0.000000 13 H 1.080439 1.801296 0.000000 14 C 2.947909 2.707449 4.028314 0.000000 15 H 2.708456 2.091766 3.732497 1.080382 0.000000 16 H 4.028210 3.731823 5.108610 1.080423 1.801659 17 O 4.243911 4.751959 4.909566 3.649024 4.369083 18 O 3.453377 4.002653 3.638778 4.493434 4.655597 19 S 3.702472 4.375274 4.097129 4.150398 4.632995 16 17 18 19 16 H 0.000000 17 O 4.008447 0.000000 18 O 5.263293 2.607529 0.000000 19 S 4.795018 1.416174 1.413229 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): 1.2473623 1.0002058 0.8721198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1963999444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000220 0.000054 0.000114 Rot= 1.000000 -0.000068 0.000030 -0.000073 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) = -0.517584810075E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355751 0.000422440 0.001046316 2 6 -0.001557289 0.000472764 0.001108272 3 1 -0.000254918 0.000056764 0.000195186 4 6 -0.002055636 0.000529480 0.001703175 5 6 -0.002810190 0.000794708 0.002047830 6 6 -0.000752813 0.000298642 0.000572531 7 6 -0.000364081 0.000232079 0.000391902 8 1 -0.000390519 0.000079468 0.000324600 9 1 -0.000020113 0.000012370 0.000022366 10 1 0.000029697 0.000007883 -0.000025529 11 6 0.000115458 0.000021194 -0.000387495 12 1 0.000099899 -0.000007804 -0.000099472 13 1 0.000036607 -0.000016096 -0.000066293 14 6 0.000357030 -0.000190738 -0.000228242 15 1 0.000172580 -0.000022221 -0.000109389 16 1 0.000034124 -0.000034664 -0.000034644 17 8 0.004137813 -0.000380799 -0.003066348 18 8 0.001222500 -0.000785080 0.000444571 19 16 0.003355603 -0.001490390 -0.003839336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137813 RMS 0.001231638 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616498 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27094 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900732 -0.767461 0.758274 2 6 0 -1.558510 0.043203 -0.301534 3 1 0 0.541102 -0.674712 2.401701 4 6 0 0.026890 -0.060355 1.661263 5 6 0 -1.242879 1.484559 -0.337238 6 6 0 -0.484235 2.079082 0.607214 7 6 0 0.167603 1.282525 1.636302 8 1 0 -1.665826 2.051970 -1.167415 9 1 0 -0.293178 3.150043 0.601290 10 1 0 0.795775 1.808447 2.354514 11 6 0 -1.152759 -2.074503 0.940138 12 1 0 -1.837331 -2.643580 0.327515 13 1 0 -0.683029 -2.669415 1.710061 14 6 0 -2.428507 -0.477689 -1.182325 15 1 0 -2.712988 -1.519779 -1.200682 16 1 0 -2.912687 0.105292 -1.952375 17 8 0 1.010909 0.773051 -1.370421 18 8 0 1.898909 -1.554645 -0.594960 19 16 0 1.663078 -0.163142 -0.533205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487630 0.000000 3 H 2.188228 3.497322 0.000000 4 C 1.475083 2.525231 1.090917 0.000000 5 C 2.527609 1.475942 3.917503 2.827203 0.000000 6 C 2.880815 2.474812 3.443092 2.439151 1.349440 7 C 2.472795 2.875864 2.134506 1.350463 2.434160 8 H 3.498978 2.190071 5.004391 3.915179 1.090887 9 H 3.967444 3.473992 4.308859 3.395975 2.134621 10 H 3.472956 3.964005 2.496631 2.136399 3.392129 11 C 1.343484 2.488184 2.639081 2.443027 3.782424 12 H 2.140698 2.773489 3.719628 3.453585 4.223363 13 H 2.137924 3.488736 2.440431 2.704359 4.664800 14 C 2.486763 1.343136 4.658610 3.780097 2.443420 15 H 2.772681 2.141074 4.927516 4.222272 3.454388 16 H 3.486729 2.136101 5.612045 4.661216 2.701723 17 O 3.249445 2.876997 4.067634 3.294536 2.579394 18 O 3.207631 3.820074 3.405569 3.290578 4.378814 19 S 2.933640 3.236492 3.183428 2.739228 3.346328 6 7 8 9 10 6 C 0.000000 7 C 1.455478 0.000000 8 H 2.132183 3.437199 0.000000 9 H 1.087886 2.184306 2.493641 0.000000 10 H 2.182825 1.089505 4.303809 2.461603 0.000000 11 C 4.220193 3.673913 4.661845 5.305618 4.568867 12 H 4.920633 4.598585 4.930762 6.002119 5.555404 13 H 4.878935 4.043123 5.615802 5.936956 4.759562 14 C 3.676917 4.216965 2.642173 4.571800 5.303927 15 H 4.603002 4.919267 3.722237 5.559661 6.002326 16 H 4.042861 4.873671 2.441389 4.759575 5.933188 17 O 2.802181 3.164034 2.973509 3.352370 3.872140 18 O 4.508722 4.003184 5.103207 5.326383 4.607244 19 S 3.307428 3.005521 4.048524 4.011385 3.602541 11 12 13 14 15 11 C 0.000000 12 H 1.080645 0.000000 13 H 1.080439 1.801254 0.000000 14 C 2.946557 2.705585 4.026941 0.000000 15 H 2.706500 2.089280 3.730258 1.080379 0.000000 16 H 4.026846 3.729689 5.107231 1.080404 1.801604 17 O 4.257782 4.761178 4.920301 3.664602 4.376447 18 O 3.455352 3.999528 3.636239 4.497929 4.651635 19 S 3.708501 4.375645 4.100959 4.154680 4.629897 16 17 18 19 16 H 0.000000 17 O 4.022335 0.000000 18 O 5.267772 2.609225 0.000000 19 S 4.798305 1.415172 1.412697 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): 1.2444267 0.9921679 0.8666993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7170335942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000235 0.000067 0.000130 Rot= 1.000000 -0.000068 0.000029 -0.000072 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) = -0.586170616225E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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 6 -0.001234417 0.000369637 0.000943864 2 6 -0.001422216 0.000418346 0.001001652 3 1 -0.000220805 0.000051066 0.000167543 4 6 -0.001812880 0.000472320 0.001479873 5 6 -0.002521212 0.000698878 0.001848764 6 6 -0.000794983 0.000276186 0.000587253 7 6 -0.000417178 0.000215140 0.000387732 8 1 -0.000343332 0.000067367 0.000292558 9 1 -0.000034485 0.000013504 0.000030215 10 1 0.000016282 0.000007309 -0.000017623 11 6 0.000072169 0.000042460 -0.000296998 12 1 0.000083730 -0.000004256 -0.000081057 13 1 0.000032030 -0.000010969 -0.000055817 14 6 0.000289689 -0.000118272 -0.000176729 15 1 0.000149982 -0.000011912 -0.000094883 16 1 0.000029592 -0.000024814 -0.000028292 17 8 0.003855445 -0.000385912 -0.002863972 18 8 0.001126394 -0.000712257 0.000394794 19 16 0.003146197 -0.001363821 -0.003518878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855445 RMS 0.001131633 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688413 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.57603 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908330 -0.764849 0.764071 2 6 0 -1.567049 0.045961 -0.294977 3 1 0 0.525629 -0.671432 2.414010 4 6 0 0.015651 -0.057510 1.670305 5 6 0 -1.258596 1.488717 -0.325687 6 6 0 -0.489497 2.080943 0.611162 7 6 0 0.164787 1.283896 1.638930 8 1 0 -1.692352 2.058529 -1.148629 9 1 0 -0.296219 3.151576 0.604055 10 1 0 0.796939 1.809473 2.353827 11 6 0 -1.152469 -2.074433 0.938538 12 1 0 -1.832082 -2.644636 0.321431 13 1 0 -0.680648 -2.670465 1.706314 14 6 0 -2.427083 -0.478325 -1.183596 15 1 0 -2.703080 -1.522567 -1.207985 16 1 0 -2.910761 0.103790 -1.954594 17 8 0 1.029213 0.771169 -1.384059 18 8 0 1.904248 -1.558087 -0.593136 19 16 0 1.670581 -0.166313 -0.541487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487584 0.000000 3 H 2.187982 3.497508 0.000000 4 C 1.474900 2.525466 1.090905 0.000000 5 C 2.527611 1.475680 3.918628 2.828164 0.000000 6 C 2.880509 2.474541 3.443299 2.439250 1.349048 7 C 2.472713 2.876062 2.134072 1.350036 2.434685 8 H 3.499224 2.189715 5.006448 3.916795 1.090900 9 H 3.967198 3.473918 4.308916 3.395937 2.134406 10 H 3.473096 3.964161 2.496421 2.136174 3.392330 11 C 1.343523 2.487872 2.638456 2.442942 3.782270 12 H 2.140759 2.772998 3.719036 3.453520 4.222826 13 H 2.137998 3.488530 2.439688 2.704378 4.664959 14 C 2.486386 1.343198 4.658173 3.780052 2.443486 15 H 2.772052 2.141128 4.926241 4.221664 3.454390 16 H 3.486460 2.136174 5.611992 4.661524 2.702039 17 O 3.275346 2.907336 4.093901 3.323125 2.620896 18 O 3.222085 3.835592 3.424862 3.307824 4.399787 19 S 2.951866 3.253932 3.209521 2.764536 3.371316 6 7 8 9 10 6 C 0.000000 7 C 1.455912 0.000000 8 H 2.131719 3.437951 0.000000 9 H 1.087962 2.184427 2.493158 0.000000 10 H 2.183001 1.089461 4.304160 2.461287 0.000000 11 C 4.220646 3.674790 4.661449 5.306243 4.570335 12 H 4.921136 4.599636 4.929540 6.002901 5.557110 13 H 4.879731 4.044289 5.615837 5.937922 4.761553 14 C 3.677669 4.217804 2.641340 4.573014 5.304875 15 H 4.603751 4.919941 3.721470 5.560942 6.003259 16 H 4.044102 4.874942 2.440309 4.761462 5.934550 17 O 2.828939 3.185685 3.019874 3.372789 3.886363 18 O 4.519169 4.010575 5.130693 5.334440 4.609901 19 S 3.323357 3.020719 4.077727 4.023550 3.612454 11 12 13 14 15 11 C 0.000000 12 H 1.080660 0.000000 13 H 1.080440 1.801213 0.000000 14 C 2.945447 2.704079 4.025804 0.000000 15 H 2.704905 2.087293 3.728410 1.080375 0.000000 16 H 4.025725 3.727960 5.106089 1.080388 1.801553 17 O 4.272195 4.771104 4.931418 3.680680 4.384318 18 O 3.457768 3.997147 3.634081 4.502773 4.648309 19 S 3.714971 4.376684 4.105079 4.159388 4.627371 16 17 18 19 16 H 0.000000 17 O 4.036621 0.000000 18 O 5.272544 2.610877 0.000000 19 S 4.801930 1.414268 1.412198 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): 1.2416377 0.9839991 0.8611794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2362415096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000255 0.000080 0.000150 Rot= 1.000000 -0.000068 0.000027 -0.000070 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) = -0.648763554614E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114684 0.000322836 0.000843377 2 6 -0.001289382 0.000369081 0.000898591 3 1 -0.000188892 0.000044974 0.000142340 4 6 -0.001590548 0.000417108 0.001278747 5 6 -0.002257921 0.000612190 0.001661677 6 6 -0.000830109 0.000258397 0.000601738 7 6 -0.000463983 0.000202441 0.000388033 8 1 -0.000300836 0.000056896 0.000261552 9 1 -0.000047048 0.000014789 0.000037637 10 1 0.000004169 0.000007344 -0.000009934 11 6 0.000026324 0.000060069 -0.000213788 12 1 0.000068082 -0.000001393 -0.000064390 13 1 0.000026469 -0.000006461 -0.000045518 14 6 0.000221462 -0.000058471 -0.000127325 15 1 0.000128702 -0.000003642 -0.000081322 16 1 0.000023804 -0.000016411 -0.000021728 17 8 0.003594750 -0.000392530 -0.002674107 18 8 0.001035339 -0.000644520 0.000345492 19 16 0.002954302 -0.001242699 -0.003221070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594750 RMS 0.001039757 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667587 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.88111 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915820 -0.762338 0.769728 2 6 0 -1.575499 0.048630 -0.288537 3 1 0 0.511188 -0.668246 2.425380 4 6 0 0.004876 -0.054751 1.678845 5 6 0 -1.273990 1.492712 -0.314329 6 6 0 -0.495493 2.082848 0.615574 7 6 0 0.161380 1.285300 1.641812 8 1 0 -1.717868 2.064747 -1.130307 9 1 0 -0.300597 3.153251 0.607661 10 1 0 0.797172 1.810533 2.353663 11 6 0 -1.152482 -2.074217 0.937340 12 1 0 -1.827525 -2.645461 0.316176 13 1 0 -0.678552 -2.671234 1.703051 14 6 0 -2.425987 -0.478634 -1.184626 15 1 0 -2.693888 -1.524825 -1.214852 16 1 0 -2.909161 0.102787 -1.956444 17 8 0 1.047898 0.769094 -1.398023 18 8 0 1.909624 -1.561510 -0.591397 19 16 0 1.678312 -0.169478 -0.549783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 H 2.187782 3.497645 0.000000 4 C 1.474738 2.525642 1.090891 0.000000 5 C 2.527591 1.475448 3.919516 2.828936 0.000000 6 C 2.880194 2.474242 3.443446 2.439312 1.348717 7 C 2.472592 2.876169 2.133703 1.349667 2.435116 8 H 3.499404 2.189424 5.008079 3.918094 1.090905 9 H 3.966939 3.473791 4.308937 3.395884 2.134233 10 H 3.473162 3.964227 2.496253 2.135977 3.392477 11 C 1.343551 2.487608 2.637957 2.442857 3.782118 12 H 2.140810 2.772601 3.718561 3.453453 4.222370 13 H 2.138053 3.488352 2.439098 2.704375 4.665063 14 C 2.486080 1.343247 4.657800 3.779979 2.443505 15 H 2.771546 2.141171 4.925193 4.221128 3.454357 16 H 3.486240 2.136235 5.611922 4.661733 2.702262 17 O 3.301609 2.938068 4.119760 3.351676 2.662552 18 O 3.236429 3.851021 3.443035 3.324513 4.420456 19 S 2.970204 3.271561 3.234586 2.789324 3.396233 6 7 8 9 10 6 C 0.000000 7 C 1.456272 0.000000 8 H 2.131345 3.438569 0.000000 9 H 1.088031 2.184521 2.492796 0.000000 10 H 2.183138 1.089419 4.304428 2.460998 0.000000 11 C 4.220942 3.675441 4.661100 5.306677 4.571477 12 H 4.921468 4.600427 4.928529 6.003460 5.558441 13 H 4.880308 4.045169 5.615836 5.938633 4.763118 14 C 3.678140 4.218374 2.640676 4.573857 5.305519 15 H 4.604205 4.920354 3.720859 5.561815 6.003866 16 H 4.044961 4.875860 2.439461 4.762833 5.935514 17 O 2.857023 3.208268 3.065918 3.394910 3.901616 18 O 4.530200 4.018446 5.157409 5.343388 4.613199 19 S 3.340128 3.036536 4.106435 4.036866 3.623099 11 12 13 14 15 11 C 0.000000 12 H 1.080670 0.000000 13 H 1.080441 1.801173 0.000000 14 C 2.944561 2.702907 4.024886 0.000000 15 H 2.703644 2.085775 3.726928 1.080371 0.000000 16 H 4.024829 3.726608 5.105165 1.080375 1.801506 17 O 4.287192 4.781812 4.942990 3.697330 4.392788 18 O 3.460693 3.995613 3.632442 4.508000 4.645682 19 S 3.721956 4.378501 4.109605 4.164598 4.625518 16 17 18 19 16 H 0.000000 17 O 4.051434 0.000000 18 O 5.277682 2.612457 0.000000 19 S 4.806010 1.413453 1.411733 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): 1.2389906 0.9757006 0.8555565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7538851166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000279 0.000093 0.000171 Rot= 1.000000 -0.000067 0.000024 -0.000068 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) = -0.705892658380E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 6 -0.000999765 0.000282109 0.000747723 2 6 -0.001161501 0.000325058 0.000801274 3 1 -0.000159636 0.000038814 0.000119721 4 6 -0.001389231 0.000365159 0.001099538 5 6 -0.002017982 0.000534078 0.001486922 6 6 -0.000856039 0.000244402 0.000614267 7 6 -0.000503387 0.000193379 0.000391177 8 1 -0.000262800 0.000047945 0.000231893 9 1 -0.000057651 0.000016058 0.000044341 10 1 -0.000006539 0.000007836 -0.000002595 11 6 -0.000019971 0.000073733 -0.000139529 12 1 0.000053275 0.000000860 -0.000049662 13 1 0.000020370 -0.000002719 -0.000035813 14 6 0.000155053 -0.000011036 -0.000081483 15 1 0.000108928 0.000002685 -0.000068779 16 1 0.000017409 -0.000009542 -0.000015393 17 8 0.003351132 -0.000398622 -0.002493716 18 8 0.000950414 -0.000581865 0.000297963 19 16 0.002777920 -0.001128330 -0.002947848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351132 RMS 0.000955683 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550945 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18619 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923156 -0.759934 0.775208 2 6 0 -1.583815 0.051203 -0.282255 3 1 0 0.497864 -0.665198 2.435753 4 6 0 -0.005405 -0.052091 1.686870 5 6 0 -1.289023 1.496540 -0.303210 6 6 0 -0.502238 2.084811 0.620472 7 6 0 0.157359 1.286752 1.644988 8 1 0 -1.742296 2.070612 -1.112564 9 1 0 -0.306340 3.155092 0.612159 10 1 0 0.796420 1.811659 2.354086 11 6 0 -1.152852 -2.073853 0.936562 12 1 0 -1.823752 -2.646044 0.311782 13 1 0 -0.676848 -2.671721 1.700323 14 6 0 -2.425267 -0.478639 -1.185383 15 1 0 -2.685489 -1.526584 -1.221217 16 1 0 -2.907991 0.102251 -1.957866 17 8 0 1.066948 0.766814 -1.412290 18 8 0 1.915030 -1.564907 -0.589765 19 16 0 1.686283 -0.172626 -0.558088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487495 0.000000 3 H 2.187620 3.497740 0.000000 4 C 1.474597 2.525768 1.090874 0.000000 5 C 2.527552 1.475242 3.920203 2.829549 0.000000 6 C 2.879876 2.473921 3.443544 2.439343 1.348437 7 C 2.472439 2.876201 2.133392 1.349350 2.435469 8 H 3.499524 2.189188 5.009344 3.919119 1.090904 9 H 3.966670 3.473621 4.308927 3.395819 2.134095 10 H 3.473167 3.964217 2.496122 2.135805 3.392579 11 C 1.343569 2.487389 2.637565 2.442769 3.781967 12 H 2.140852 2.772290 3.718186 3.453382 4.221984 13 H 2.138092 3.488198 2.438635 2.704345 4.665115 14 C 2.485837 1.343285 4.657481 3.779883 2.443483 15 H 2.771152 2.141202 4.924343 4.220658 3.454292 16 H 3.486062 2.136287 5.611837 4.661859 2.702404 17 O 3.328156 2.969111 4.145112 3.380139 2.704286 18 O 3.250605 3.866301 3.460000 3.340621 4.440780 19 S 2.988609 3.289334 3.258535 2.813569 3.421041 6 7 8 9 10 6 C 0.000000 7 C 1.456571 0.000000 8 H 2.131047 3.439073 0.000000 9 H 1.088093 2.184593 2.492536 0.000000 10 H 2.183241 1.089379 4.304626 2.460732 0.000000 11 C 4.221101 3.675892 4.660789 5.306946 4.572334 12 H 4.921654 4.600991 4.927702 6.003827 5.559445 13 H 4.880693 4.045797 5.615803 5.939118 4.764307 14 C 3.678373 4.218716 2.640158 4.574386 5.305900 15 H 4.604408 4.920546 3.720382 5.562347 6.004195 16 H 4.045494 4.876471 2.438817 4.763765 5.936133 17 O 2.886448 3.231817 3.111524 3.418799 3.917968 18 O 4.541838 4.026846 5.183276 5.353269 4.617222 19 S 3.357774 3.053021 4.134576 4.051385 3.634556 11 12 13 14 15 11 C 0.000000 12 H 1.080675 0.000000 13 H 1.080444 1.801136 0.000000 14 C 2.943874 2.702031 4.024162 0.000000 15 H 2.702682 2.084675 3.725772 1.080365 0.000000 16 H 4.024134 3.725588 5.104437 1.080364 1.801462 17 O 4.302790 4.793347 4.955069 3.714594 4.401928 18 O 3.464187 3.995013 3.631442 4.513637 4.643810 19 S 3.729521 4.381189 4.114643 4.170370 4.624428 16 17 18 19 16 H 0.000000 17 O 4.066871 0.000000 18 O 5.283242 2.613946 0.000000 19 S 4.810644 1.412722 1.411303 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): 1.2364787 0.9672806 0.8498301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2700872825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000306 0.000106 0.000194 Rot= 1.000000 -0.000067 0.000021 -0.000065 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) = -0.758064505413E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000892017 0.000247145 0.000658941 2 6 -0.001040593 0.000286188 0.000711145 3 1 -0.000133392 0.000032892 0.000099744 4 6 -0.001209307 0.000317503 0.000941910 5 6 -0.001799626 0.000464157 0.001324881 6 6 -0.000871311 0.000233089 0.000623085 7 6 -0.000534620 0.000186920 0.000395551 8 1 -0.000228955 0.000040367 0.000203890 9 1 -0.000066155 0.000017121 0.000050054 10 1 -0.000015773 0.000008617 0.000004228 11 6 -0.000064591 0.000083519 -0.000075100 12 1 0.000039641 0.000002577 -0.000036935 13 1 0.000014133 0.000000229 -0.000026980 14 6 0.000092758 0.000025009 -0.000040349 15 1 0.000090810 0.000007250 -0.000057325 16 1 0.000010961 -0.000004154 -0.000009600 17 8 0.003120677 -0.000402718 -0.002320487 18 8 0.000872224 -0.000524147 0.000253056 19 16 0.002615135 -0.001021564 -0.002699707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120677 RMS 0.000878910 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348282 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.49126 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930306 -0.757637 0.780487 2 6 0 -1.591953 0.053677 -0.276165 3 1 0 0.485701 -0.662317 2.445107 4 6 0 -0.015179 -0.049536 1.694385 5 6 0 -1.303657 1.500198 -0.292375 6 6 0 -0.509721 2.086842 0.625861 7 6 0 0.152716 1.288265 1.648491 8 1 0 -1.765567 2.076114 -1.095504 9 1 0 -0.313434 3.157110 0.617570 10 1 0 0.794653 1.812878 2.355147 11 6 0 -1.153622 -2.073344 0.936209 12 1 0 -1.820826 -2.646385 0.308255 13 1 0 -0.675630 -2.671938 1.698163 14 6 0 -2.424958 -0.478371 -1.185847 15 1 0 -2.677946 -1.527883 -1.227024 16 1 0 -2.907329 0.102137 -1.958825 17 8 0 1.086323 0.764324 -1.426818 18 8 0 1.920462 -1.568270 -0.588257 19 16 0 1.694503 -0.175746 -0.566403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487454 0.000000 3 H 2.187492 3.497801 0.000000 4 C 1.474474 2.525853 1.090855 0.000000 5 C 2.527497 1.475060 3.920724 2.830029 0.000000 6 C 2.879559 2.473588 3.443602 2.439350 1.348200 7 C 2.472263 2.876174 2.133130 1.349076 2.435754 8 H 3.499592 2.188998 5.010303 3.919914 1.090897 9 H 3.966398 3.473423 4.308889 3.395742 2.133986 10 H 3.473124 3.964149 2.496024 2.135655 3.392646 11 C 1.343579 2.487208 2.637261 2.442679 3.781816 12 H 2.140887 2.772050 3.717892 3.453308 4.221655 13 H 2.138116 3.488064 2.438276 2.704293 4.665124 14 C 2.485647 1.343314 4.657209 3.779771 2.443429 15 H 2.770852 2.141225 4.923658 4.220244 3.454203 16 H 3.485923 2.136330 5.611743 4.661918 2.702480 17 O 3.354900 3.000364 4.169874 3.408457 2.745993 18 O 3.264577 3.881388 3.475714 3.356145 4.460716 19 S 3.007047 3.307214 3.281333 2.837270 3.445699 6 7 8 9 10 6 C 0.000000 7 C 1.456819 0.000000 8 H 2.130813 3.439481 0.000000 9 H 1.088150 2.184645 2.492362 0.000000 10 H 2.183318 1.089342 4.304766 2.460485 0.000000 11 C 4.221146 3.676177 4.660508 5.307079 4.572951 12 H 4.921718 4.601366 4.927026 6.004036 5.560173 13 H 4.880916 4.046212 5.615740 5.939416 4.765180 14 C 3.678415 4.218871 2.639763 4.574665 5.306068 15 H 4.604413 4.920561 3.720017 5.562608 6.004297 16 H 4.045761 4.876833 2.438345 4.764343 5.936469 17 O 2.917173 3.256326 3.156556 3.444454 3.935454 18 O 4.554088 4.035810 5.208229 5.364096 4.622038 19 S 3.376300 3.070210 4.162080 4.067128 3.646891 11 12 13 14 15 11 C 0.000000 12 H 1.080677 0.000000 13 H 1.080446 1.801102 0.000000 14 C 2.943358 2.701408 4.023605 0.000000 15 H 2.701975 2.083934 3.724895 1.080359 0.000000 16 H 4.023609 3.724851 5.103874 1.080354 1.801421 17 O 4.318982 4.805718 4.967684 3.732486 4.411786 18 O 3.468297 3.995409 3.631183 4.519698 4.642737 19 S 3.737718 4.384817 4.120287 4.176751 4.624176 16 17 18 19 16 H 0.000000 17 O 4.082987 0.000000 18 O 5.289261 2.615333 0.000000 19 S 4.815902 1.412065 1.410907 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): 1.2340938 0.9587528 0.8440039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7852105586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000336 0.000118 0.000218 Rot= 1.000000 -0.000065 0.000019 -0.000063 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) = -0.805751638291E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793072 0.000217378 0.000578333 2 6 -0.000928156 0.000252153 0.000629013 3 1 -0.000110431 0.000027475 0.000082417 4 6 -0.001050812 0.000274885 0.000805311 5 6 -0.001601444 0.000402110 0.001175936 6 6 -0.000875170 0.000223304 0.000626610 7 6 -0.000557262 0.000181863 0.000399685 8 1 -0.000199011 0.000034028 0.000177827 9 1 -0.000072499 0.000017812 0.000054545 10 1 -0.000023511 0.000009505 0.000010388 11 6 -0.000105617 0.000089784 -0.000020741 12 1 0.000027456 0.000003846 -0.000026186 13 1 0.000008098 0.000002428 -0.000019172 14 6 0.000036433 0.000051105 -0.000004642 15 1 0.000074480 0.000010290 -0.000047041 16 1 0.000004885 -0.000000107 -0.000004538 17 8 0.002900391 -0.000403843 -0.002153009 18 8 0.000800944 -0.000471059 0.000211212 19 16 0.002464299 -0.000922957 -0.002475948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900391 RMS 0.000808824 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081655 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.79633 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937251 -0.755443 0.785550 2 6 0 -1.599885 0.056051 -0.270287 3 1 0 0.474691 -0.659623 2.453459 4 6 0 -0.024454 -0.047091 1.701408 5 6 0 -1.317853 1.503687 -0.281865 6 6 0 -0.517904 2.088947 0.631729 7 6 0 0.147458 1.289849 1.652343 8 1 0 -1.787633 2.081250 -1.079212 9 1 0 -0.321818 3.159307 0.623878 10 1 0 0.791862 1.814212 2.356882 11 6 0 -1.154821 -2.072698 0.936277 12 1 0 -1.818782 -2.646487 0.305576 13 1 0 -0.674967 -2.671903 1.696581 14 6 0 -2.425080 -0.477862 -1.186007 15 1 0 -2.671296 -1.528768 -1.232232 16 1 0 -2.907222 0.102391 -1.959308 17 8 0 1.105962 0.761627 -1.441550 18 8 0 1.925920 -1.571591 -0.586891 19 16 0 1.702978 -0.178832 -0.574734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487414 0.000000 3 H 2.187391 3.497835 0.000000 4 C 1.474366 2.525906 1.090836 0.000000 5 C 2.527430 1.474898 3.921112 2.830400 0.000000 6 C 2.879248 2.473254 3.443629 2.439337 1.347999 7 C 2.472073 2.876104 2.132911 1.348840 2.435985 8 H 3.499617 2.188845 5.011014 3.920521 1.090887 9 H 3.966127 3.473210 4.308831 3.395657 2.133901 10 H 3.473044 3.964038 2.495954 2.135524 3.392684 11 C 1.343583 2.487056 2.637031 2.442588 3.781663 12 H 2.140915 2.771866 3.717666 3.453233 4.221369 13 H 2.138128 3.487948 2.438001 2.704225 4.665094 14 C 2.485503 1.343336 4.656975 3.779647 2.443350 15 H 2.770630 2.141240 4.923105 4.219879 3.454097 16 H 3.485816 2.136368 5.611640 4.661924 2.702506 17 O 3.381745 3.031716 4.193990 3.436576 2.787544 18 O 3.278329 3.896249 3.490198 3.371109 4.480228 19 S 3.025502 3.325170 3.302999 2.860454 3.470168 6 7 8 9 10 6 C 0.000000 7 C 1.457023 0.000000 8 H 2.130632 3.439809 0.000000 9 H 1.088201 2.184681 2.492255 0.000000 10 H 2.183373 1.089306 4.304863 2.460257 0.000000 11 C 4.221102 3.676330 4.660250 5.307105 4.573375 12 H 4.921686 4.601589 4.926470 6.004120 5.560678 13 H 4.881012 4.046458 5.615650 5.939564 4.765796 14 C 3.678314 4.218884 2.639470 4.574756 5.306070 15 H 4.604271 4.920442 3.719745 5.562664 6.004224 16 H 4.045827 4.877002 2.438018 4.764651 5.936585 17 O 2.949103 3.281756 3.200873 3.471803 3.954071 18 O 4.566930 4.045360 5.232218 5.375843 4.627694 19 S 3.395687 3.088128 4.188894 4.084072 3.660154 11 12 13 14 15 11 C 0.000000 12 H 1.080676 0.000000 13 H 1.080449 1.801070 0.000000 14 C 2.942982 2.700990 4.023186 0.000000 15 H 2.701478 2.083490 3.724250 1.080352 0.000000 16 H 4.023223 3.724342 5.103449 1.080346 1.801382 17 O 4.335735 4.818902 4.980834 3.750986 4.422374 18 O 3.473056 3.996835 3.631742 4.526189 4.642487 19 S 3.746585 4.389425 4.126609 4.183771 4.624813 16 17 18 19 16 H 0.000000 17 O 4.099794 0.000000 18 O 5.295753 2.616617 0.000000 19 S 4.821833 1.411476 1.410542 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): 1.2318269 0.9501348 0.8380847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2997926711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000366 0.000128 0.000242 Rot= 1.000000 -0.000064 0.000016 -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) = -0.849384614617E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703941 0.000192116 0.000506654 2 6 -0.000825205 0.000222538 0.000555225 3 1 -0.000090865 0.000022749 0.000067668 4 6 -0.000913408 0.000237717 0.000688891 5 6 -0.001422203 0.000347619 0.001040317 6 6 -0.000867600 0.000213997 0.000623724 7 6 -0.000571292 0.000177097 0.000402378 8 1 -0.000172656 0.000028761 0.000153949 9 1 -0.000076701 0.000018024 0.000057669 10 1 -0.000029767 0.000010348 0.000015745 11 6 -0.000141506 0.000093028 0.000023770 12 1 0.000016936 0.000004744 -0.000017319 13 1 0.000002530 0.000003984 -0.000012450 14 6 -0.000012603 0.000068860 0.000025251 15 1 0.000060006 0.000012091 -0.000037963 16 1 -0.000000516 0.000002796 -0.000000295 17 8 0.002688294 -0.000401461 -0.001990770 18 8 0.000736431 -0.000422289 0.000172575 19 16 0.002324067 -0.000832719 -0.002275020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688294 RMS 0.000744778 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780893 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.10141 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943985 -0.753347 0.790400 2 6 0 -1.607591 0.058327 -0.264635 3 1 0 0.464773 -0.657122 2.460871 4 6 0 -0.033261 -0.044752 1.707979 5 6 0 -1.331587 1.507007 -0.271708 6 6 0 -0.526728 2.091124 0.638048 7 6 0 0.141604 1.291511 1.656556 8 1 0 -1.808470 2.086027 -1.063749 9 1 0 -0.331390 3.161674 0.631033 10 1 0 0.788063 1.815672 2.359307 11 6 0 -1.156463 -2.071925 0.936748 12 1 0 -1.817616 -2.646362 0.303698 13 1 0 -0.674902 -2.671643 1.695572 14 6 0 -2.425638 -0.477149 -1.185862 15 1 0 -2.665552 -1.529286 -1.236822 16 1 0 -2.907684 0.102954 -1.959325 17 8 0 1.125787 0.758734 -1.456422 18 8 0 1.931408 -1.574862 -0.585684 19 16 0 1.711713 -0.181876 -0.583089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487376 0.000000 3 H 2.187311 3.497848 0.000000 4 C 1.474272 2.525935 1.090816 0.000000 5 C 2.527352 1.474755 3.921396 2.830683 0.000000 6 C 2.878945 2.472926 3.443633 2.439309 1.347830 7 C 2.471876 2.876004 2.132728 1.348636 2.436172 8 H 3.499606 2.188721 5.011530 3.920977 1.090876 9 H 3.965861 3.472991 4.308756 3.395565 2.133836 10 H 3.472941 3.963898 2.495904 2.135410 3.392703 11 C 1.343582 2.486928 2.636858 2.442501 3.781506 12 H 2.140938 2.771725 3.717495 3.453159 4.221112 13 H 2.138130 3.487844 2.437793 2.704148 4.665034 14 C 2.485396 1.343352 4.656772 3.779518 2.443256 15 H 2.770470 2.141249 4.922655 4.219556 3.453981 16 H 3.485735 2.136400 5.611533 4.661893 2.702498 17 O 3.408601 3.063051 4.217437 3.464451 2.828807 18 O 3.291866 3.910869 3.503535 3.385565 4.499292 19 S 3.043975 3.343186 3.323614 2.883181 3.494418 6 7 8 9 10 6 C 0.000000 7 C 1.457191 0.000000 8 H 2.130493 3.440073 0.000000 9 H 1.088248 2.184704 2.492201 0.000000 10 H 2.183411 1.089272 4.304926 2.460046 0.000000 11 C 4.220990 3.676384 4.660006 5.307048 4.573649 12 H 4.921580 4.601696 4.926002 6.004106 5.561010 13 H 4.881009 4.046577 5.615536 5.939598 4.766215 14 C 3.678115 4.218795 2.639257 4.574715 5.305952 15 H 4.604028 4.920229 3.719547 5.562580 6.004027 16 H 4.045753 4.877030 2.437807 4.764767 5.936542 17 O 2.982093 3.308036 3.244344 3.500708 3.973785 18 O 4.580328 4.055505 5.255220 5.388452 4.634213 19 S 3.415893 3.106786 4.214986 4.102156 3.674373 11 12 13 14 15 11 C 0.000000 12 H 1.080673 0.000000 13 H 1.080452 1.801041 0.000000 14 C 2.942718 2.700734 4.022877 0.000000 15 H 2.701151 2.083280 3.723789 1.080346 0.000000 16 H 4.022948 3.724011 5.103134 1.080339 1.801346 17 O 4.352994 4.832839 4.994501 3.770044 4.433680 18 O 3.478479 3.999287 3.633168 4.533105 4.643070 19 S 3.756145 4.395026 4.133663 4.191443 4.626374 16 17 18 19 16 H 0.000000 17 O 4.117262 0.000000 18 O 5.302713 2.617801 0.000000 19 S 4.828456 1.410946 1.410207 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): 1.2296684 0.9414459 0.8320816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8144564536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000396 0.000137 0.000266 Rot= 1.000000 -0.000062 0.000014 -0.000057 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) = -0.889348264104E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625096 0.000170660 0.000444138 2 6 -0.000732283 0.000196857 0.000489758 3 1 -0.000074670 0.000018816 0.000055393 4 6 -0.000796282 0.000206062 0.000591436 5 6 -0.001260750 0.000300240 0.000918013 6 6 -0.000849247 0.000204390 0.000613889 7 6 -0.000577060 0.000171760 0.000402758 8 1 -0.000149563 0.000024411 0.000132420 9 1 -0.000078855 0.000017722 0.000059368 10 1 -0.000034614 0.000011021 0.000020221 11 6 -0.000171194 0.000093821 0.000059025 12 1 0.000008194 0.000005345 -0.000010195 13 1 -0.000002389 0.000005010 -0.000006809 14 6 -0.000053616 0.000079926 0.000049347 15 1 0.000047421 0.000012931 -0.000030095 16 1 -0.000005046 0.000004757 0.000003102 17 8 0.002483393 -0.000395435 -0.001834044 18 8 0.000678317 -0.000377556 0.000137072 19 16 0.002193341 -0.000750738 -0.002094797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483393 RMS 0.000686138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474623 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40648 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950521 -0.751339 0.795050 2 6 0 -1.615066 0.060511 -0.259208 3 1 0 0.455834 -0.654804 2.467442 4 6 0 -0.041652 -0.042511 1.714155 5 6 0 -1.344839 1.510164 -0.261925 6 6 0 -0.536115 2.093364 0.644773 7 6 0 0.135187 1.293250 1.661131 8 1 0 -1.828080 2.090456 -1.049149 9 1 0 -0.342008 3.164189 0.638950 10 1 0 0.783295 1.817263 2.362422 11 6 0 -1.158543 -2.071038 0.937599 12 1 0 -1.817293 -2.646029 0.302558 13 1 0 -0.675454 -2.671182 1.695117 14 6 0 -2.426621 -0.476267 -1.185423 15 1 0 -2.660704 -1.529487 -1.240791 16 1 0 -2.908701 0.103771 -1.958905 17 8 0 1.145716 0.755657 -1.471367 18 8 0 1.936932 -1.578075 -0.584650 19 16 0 1.720714 -0.184872 -0.591480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487340 0.000000 3 H 2.187247 3.497845 0.000000 4 C 1.474189 2.525947 1.090796 0.000000 5 C 2.527267 1.474626 3.921601 2.830899 0.000000 6 C 2.878654 2.472611 3.443619 2.439269 1.347686 7 C 2.471680 2.875888 2.132573 1.348459 2.436323 8 H 3.499568 2.188619 5.011899 3.921316 1.090863 9 H 3.965603 3.472776 4.308671 3.395468 2.133786 10 H 3.472821 3.963742 2.495871 2.135310 3.392707 11 C 1.343577 2.486818 2.636732 2.442418 3.781346 12 H 2.140957 2.771613 3.717366 3.453088 4.220876 13 H 2.138126 3.487751 2.437638 2.704067 4.664949 14 C 2.485319 1.343364 4.656592 3.779388 2.443155 15 H 2.770359 2.141252 4.922284 4.219270 3.453862 16 H 3.485677 2.136430 5.611424 4.661838 2.702470 17 O 3.435388 3.094264 4.240231 3.492058 2.869651 18 O 3.305216 3.925247 3.515871 3.399597 4.517897 19 S 3.062490 3.361257 3.343316 2.905539 3.518433 6 7 8 9 10 6 C 0.000000 7 C 1.457330 0.000000 8 H 2.130388 3.440286 0.000000 9 H 1.088291 2.184715 2.492186 0.000000 10 H 2.183436 1.089240 4.304966 2.459852 0.000000 11 C 4.220830 3.676367 4.659772 5.306932 4.573810 12 H 4.921420 4.601719 4.925598 6.004020 5.561212 13 H 4.880936 4.046606 5.615402 5.939548 4.766486 14 C 3.677857 4.218639 2.639107 4.574589 5.305756 15 H 4.603725 4.919960 3.719405 5.562407 6.003750 16 H 4.045588 4.876963 2.437686 4.764758 5.936392 17 O 3.015968 3.335074 3.286856 3.530976 3.994533 18 O 4.594225 4.066242 5.277233 5.401836 4.641598 19 S 3.436853 3.126180 4.240344 4.121285 3.689558 11 12 13 14 15 11 C 0.000000 12 H 1.080668 0.000000 13 H 1.080454 1.801014 0.000000 14 C 2.942540 2.700600 4.022655 0.000000 15 H 2.700954 2.083251 3.723472 1.080340 0.000000 16 H 4.022758 3.723813 5.102904 1.080333 1.801311 17 O 4.370690 4.847442 5.008643 3.789590 4.445659 18 O 3.484569 4.002733 3.635490 4.540430 4.644475 19 S 3.766408 4.401601 4.141484 4.199770 4.628869 16 17 18 19 16 H 0.000000 17 O 4.135329 0.000000 18 O 5.310117 2.618891 0.000000 19 S 4.835768 1.410468 1.409897 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): 1.2276082 0.9327054 0.8260053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3298161740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000425 0.000144 0.000288 Rot= 1.000000 -0.000060 0.000012 -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) = -0.925982208753E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556486 0.000152338 0.000390614 2 6 -0.000649502 0.000174605 0.000432305 3 1 -0.000061676 0.000015681 0.000045439 4 6 -0.000698203 0.000179648 0.000511434 5 6 -0.001115908 0.000259427 0.000808702 6 6 -0.000821312 0.000194012 0.000597176 7 6 -0.000575254 0.000165353 0.000400353 8 1 -0.000129401 0.000020829 0.000113299 9 1 -0.000079133 0.000016948 0.000059685 10 1 -0.000038153 0.000011451 0.000023777 11 6 -0.000194192 0.000092702 0.000085853 12 1 0.000001244 0.000005707 -0.000004648 13 1 -0.000006549 0.000005624 -0.000002197 14 6 -0.000086389 0.000085823 0.000067957 15 1 0.000036677 0.000013074 -0.000023387 16 1 -0.000008611 0.000005980 0.000005685 17 8 0.002285564 -0.000385963 -0.001683611 18 8 0.000626076 -0.000336574 0.000104533 19 16 0.002071208 -0.000676665 -0.001932970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285564 RMS 0.000632337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185861 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.71157 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956883 -0.749408 0.799525 2 6 0 -1.622314 0.062610 -0.253996 3 1 0 0.447720 -0.652650 2.473309 4 6 0 -0.049702 -0.040358 1.720009 5 6 0 -1.357604 1.513165 -0.252522 6 6 0 -0.545972 2.095656 0.651848 7 6 0 0.128245 1.295064 1.666062 8 1 0 -1.846486 2.094556 -1.035422 9 1 0 -0.353506 3.166824 0.647522 10 1 0 0.777613 1.818982 2.366209 11 6 0 -1.161044 -2.070053 0.938800 12 1 0 -1.817742 -2.645514 0.302071 13 1 0 -0.676619 -2.670549 1.695186 14 6 0 -2.428007 -0.475246 -1.184706 15 1 0 -2.656720 -1.529418 -1.244154 16 1 0 -2.910234 0.104789 -1.958089 17 8 0 1.165661 0.752410 -1.486322 18 8 0 1.942501 -1.581223 -0.583806 19 16 0 1.729987 -0.187818 -0.599922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487306 0.000000 3 H 2.187195 3.497832 0.000000 4 C 1.474116 2.525946 1.090776 0.000000 5 C 2.527176 1.474511 3.921748 2.831063 0.000000 6 C 2.878376 2.472315 3.443592 2.439222 1.347564 7 C 2.471488 2.875765 2.132440 1.348305 2.436448 8 H 3.499509 2.188536 5.012157 3.921567 1.090850 9 H 3.965355 3.472571 4.308578 3.395370 2.133748 10 H 3.472694 3.963580 2.495850 2.135221 3.392703 11 C 1.343571 2.486721 2.636640 2.442342 3.781182 12 H 2.140971 2.771522 3.717270 3.453021 4.220653 13 H 2.138116 3.487665 2.437525 2.703988 4.664844 14 C 2.485265 1.343373 4.656431 3.779263 2.443053 15 H 2.770286 2.141252 4.921971 4.219017 3.453743 16 H 3.485637 2.136457 5.611315 4.661771 2.702432 17 O 3.462044 3.125261 4.262430 3.519395 2.909961 18 O 3.318426 3.939400 3.527403 3.413313 4.536043 19 S 3.081089 3.379393 3.362295 2.927647 3.542209 6 7 8 9 10 6 C 0.000000 7 C 1.457445 0.000000 8 H 2.130310 3.440460 0.000000 9 H 1.088330 2.184718 2.492197 0.000000 10 H 2.183451 1.089209 4.304989 2.459674 0.000000 11 C 4.220638 3.676301 4.659544 5.306773 4.573891 12 H 4.921223 4.601683 4.925239 6.003881 5.561318 13 H 4.880813 4.046572 5.615251 5.939438 4.766650 14 C 3.677570 4.218447 2.639003 4.574416 5.305514 15 H 4.603394 4.919663 3.719306 5.562186 6.003428 16 H 4.045375 4.876841 2.437632 4.764674 5.936179 17 O 3.050535 3.362771 3.328318 3.562380 4.016236 18 O 4.608555 4.077556 5.298278 5.415881 4.649834 19 S 3.458492 3.146299 4.264980 4.141338 3.705698 11 12 13 14 15 11 C 0.000000 12 H 1.080662 0.000000 13 H 1.080456 1.800988 0.000000 14 C 2.942427 2.700554 4.022498 0.000000 15 H 2.700855 2.083355 3.723265 1.080334 0.000000 16 H 4.022631 3.723711 5.102740 1.080326 1.801278 17 O 4.388744 4.862606 5.023211 3.809536 4.458248 18 O 3.491315 4.007110 3.638713 4.548144 4.646674 19 S 3.777371 4.409109 4.150088 4.208741 4.632291 16 17 18 19 16 H 0.000000 17 O 4.153902 0.000000 18 O 5.317926 2.619897 0.000000 19 S 4.843747 1.410034 1.409610 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): 1.2256364 0.9239307 0.8198666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8464028266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000452 0.000149 0.000308 Rot= 1.000000 -0.000057 0.000010 -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) = -0.959584976874E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497677 0.000136580 0.000345583 2 6 -0.000576569 0.000155304 0.000382382 3 1 -0.000051590 0.000013273 0.000037622 4 6 -0.000617517 0.000157945 0.000447073 5 6 -0.000986462 0.000224498 0.000711742 6 6 -0.000785315 0.000182692 0.000574226 7 6 -0.000566874 0.000157738 0.000395065 8 1 -0.000111839 0.000017881 0.000096545 9 1 -0.000077771 0.000015802 0.000058739 10 1 -0.000040524 0.000011605 0.000026443 11 6 -0.000210499 0.000090135 0.000105251 12 1 -0.000004000 0.000005879 -0.000000496 13 1 -0.000009916 0.000005926 0.000001471 14 6 -0.000111191 0.000087885 0.000081613 15 1 0.000027671 0.000012738 -0.000017758 16 1 -0.000011213 0.000006649 0.000007526 17 8 0.002095303 -0.000373460 -0.001540532 18 8 0.000579115 -0.000299081 0.000074763 19 16 0.001956868 -0.000609989 -0.001787257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095303 RMS 0.000582893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928003 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01665 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963107 -0.747544 0.803861 2 6 0 -1.629351 0.064630 -0.248981 3 1 0 0.440243 -0.650634 2.478630 4 6 0 -0.057501 -0.038277 1.725623 5 6 0 -1.369883 1.516018 -0.243499 6 6 0 -0.556200 2.097983 0.659210 7 6 0 0.120820 1.296944 1.671337 8 1 0 -1.863730 2.098352 -1.022556 9 1 0 -0.365701 3.169544 0.656624 10 1 0 0.771083 1.820818 2.370641 11 6 0 -1.163940 -2.068985 0.940316 12 1 0 -1.818873 -2.644845 0.302143 13 1 0 -0.678376 -2.669771 1.695742 14 6 0 -2.429764 -0.474116 -1.183732 15 1 0 -2.653550 -1.529120 -1.246939 16 1 0 -2.912225 0.105960 -1.956928 17 8 0 1.185539 0.749011 -1.501233 18 8 0 1.948125 -1.584303 -0.583169 19 16 0 1.739537 -0.190709 -0.608430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487274 0.000000 3 H 2.187152 3.497811 0.000000 4 C 1.474051 2.525938 1.090756 0.000000 5 C 2.527082 1.474409 3.921852 2.831187 0.000000 6 C 2.878111 2.472041 3.443557 2.439169 1.347460 7 C 2.471304 2.875642 2.132326 1.348169 2.436552 8 H 3.499435 2.188465 5.012336 3.921751 1.090838 9 H 3.965117 3.472380 4.308481 3.395270 2.133718 10 H 3.472563 3.963420 2.495835 2.135142 3.392693 11 C 1.343562 2.486634 2.636575 2.442271 3.781015 12 H 2.140982 2.771445 3.717200 3.452959 4.220438 13 H 2.138102 3.487585 2.437444 2.703912 4.664726 14 C 2.485231 1.343379 4.656285 3.779145 2.442953 15 H 2.770242 2.141248 4.921702 4.218793 3.453630 16 H 3.485612 2.136483 5.611208 4.661699 2.702391 17 O 3.488526 3.155965 4.284131 3.546486 2.949640 18 O 3.331560 3.953353 3.538369 3.426843 4.553740 19 S 3.099826 3.397618 3.380775 2.949642 3.565752 6 7 8 9 10 6 C 0.000000 7 C 1.457539 0.000000 8 H 2.130251 3.440603 0.000000 9 H 1.088365 2.184714 2.492225 0.000000 10 H 2.183460 1.089179 4.305002 2.459510 0.000000 11 C 4.220425 3.676204 4.659321 5.306585 4.573916 12 H 4.921001 4.601608 4.924912 6.003705 5.561357 13 H 4.880656 4.046497 5.615088 5.939287 4.766740 14 C 3.677278 4.218241 2.638933 4.574224 5.305253 15 H 4.603060 4.919360 3.719237 5.561947 6.003089 16 H 4.045144 4.876691 2.437626 4.764555 5.935937 17 O 3.085594 3.391025 3.368664 3.594672 4.038805 18 O 4.623243 4.089428 5.318388 5.430463 4.658891 19 S 3.480723 3.167127 4.288920 4.162174 3.722769 11 12 13 14 15 11 C 0.000000 12 H 1.080656 0.000000 13 H 1.080456 1.800965 0.000000 14 C 2.942362 2.700569 4.022391 0.000000 15 H 2.700829 2.083550 3.723140 1.080328 0.000000 16 H 4.022551 3.723674 5.102624 1.080320 1.801246 17 O 4.407075 4.878208 5.038144 3.829786 4.471370 18 O 3.498696 4.012332 3.642827 4.556216 4.649629 19 S 3.789025 4.417489 4.159479 4.218337 4.636621 16 17 18 19 16 H 0.000000 17 O 4.172870 0.000000 18 O 5.326088 2.620827 0.000000 19 S 4.852355 1.409640 1.409344 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): 1.2237425 0.9151367 0.8136761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3646244032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000476 0.000153 0.000326 Rot= 1.000000 -0.000055 0.000010 -0.000048 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) = -0.990420412722E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 6 -0.000447883 0.000122921 0.000308282 2 6 -0.000512851 0.000138510 0.000339344 3 1 -0.000044045 0.000011470 0.000031729 4 6 -0.000552299 0.000140248 0.000396393 5 6 -0.000871083 0.000194720 0.000626224 6 6 -0.000743053 0.000170520 0.000546073 7 6 -0.000553082 0.000149044 0.000387131 8 1 -0.000096570 0.000015446 0.000082027 9 1 -0.000075037 0.000014418 0.000056719 10 1 -0.000041891 0.000011499 0.000028297 11 6 -0.000220544 0.000086491 0.000118299 12 1 -0.000007703 0.000005894 0.000002456 13 1 -0.000012510 0.000005998 0.000004302 14 6 -0.000128694 0.000087216 0.000091008 15 1 0.000020249 0.000012105 -0.000013096 16 1 -0.000012911 0.000006912 0.000008712 17 8 0.001913490 -0.000358482 -0.001405918 18 8 0.000536834 -0.000264865 0.000047600 19 16 0.001849582 -0.000550065 -0.001655583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913490 RMS 0.000537421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705762 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.32175 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969237 -0.745735 0.808099 2 6 0 -1.636196 0.066581 -0.244140 3 1 0 0.433195 -0.648723 2.483581 4 6 0 -0.065147 -0.036253 1.731091 5 6 0 -1.381684 1.518732 -0.234848 6 6 0 -0.566699 2.100328 0.666792 7 6 0 0.112956 1.298881 1.676941 8 1 0 -1.879859 2.101868 -1.010526 9 1 0 -0.378401 3.172313 0.666123 10 1 0 0.763773 1.822757 2.375683 11 6 0 -1.167194 -2.067850 0.942112 12 1 0 -1.820577 -2.644052 0.302673 13 1 0 -0.680690 -2.668873 1.696744 14 6 0 -2.431854 -0.472902 -1.182526 15 1 0 -2.651138 -1.528633 -1.249179 16 1 0 -2.914601 0.107247 -1.955481 17 8 0 1.205273 0.745475 -1.516057 18 8 0 1.953815 -1.587307 -0.582754 19 16 0 1.749372 -0.193544 -0.617021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487245 0.000000 3 H 2.187114 3.497785 0.000000 4 C 1.473994 2.525926 1.090736 0.000000 5 C 2.526987 1.474316 3.921926 2.831283 0.000000 6 C 2.877860 2.471791 3.443514 2.439112 1.347371 7 C 2.471130 2.875526 2.132224 1.348049 2.436641 8 H 3.499352 2.188404 5.012459 3.921887 1.090826 9 H 3.964889 3.472204 4.308382 3.395170 2.133694 10 H 3.472434 3.963266 2.495824 2.135071 3.392681 11 C 1.343553 2.486554 2.636530 2.442208 3.780848 12 H 2.140990 2.771376 3.717147 3.452901 4.220228 13 H 2.138085 3.487510 2.437388 2.703842 4.664598 14 C 2.485211 1.343385 4.656153 3.779038 2.442859 15 H 2.770219 2.141242 4.921468 4.218596 3.453523 16 H 3.485598 2.136507 5.611105 4.661629 2.702352 17 O 3.514812 3.186317 4.305461 3.573379 2.988607 18 O 3.344690 3.967138 3.549033 3.440328 4.571004 19 S 3.118769 3.415960 3.399006 2.971675 3.589075 6 7 8 9 10 6 C 0.000000 7 C 1.457618 0.000000 8 H 2.130208 3.440723 0.000000 9 H 1.088397 2.184704 2.492264 0.000000 10 H 2.183463 1.089151 4.305009 2.459361 0.000000 11 C 4.220201 3.676089 4.659102 5.306380 4.573902 12 H 4.920765 4.601508 4.924607 6.003504 5.561350 13 H 4.880479 4.046398 5.614916 5.939108 4.766778 14 C 3.676995 4.218036 2.638886 4.574031 5.304991 15 H 4.602737 4.919068 3.719189 5.561709 6.002754 16 H 4.044914 4.876534 2.437652 4.764425 5.935688 17 O 3.120952 3.419745 3.407844 3.627599 4.062155 18 O 4.638212 4.101837 5.337607 5.445448 4.668735 19 S 3.503457 3.188644 4.312201 4.183643 3.740742 11 12 13 14 15 11 C 0.000000 12 H 1.080648 0.000000 13 H 1.080456 1.800942 0.000000 14 C 2.942331 2.700624 4.022321 0.000000 15 H 2.700852 2.083803 3.723073 1.080323 0.000000 16 H 4.022502 3.723680 5.102543 1.080313 1.801216 17 O 4.425606 4.894123 5.053387 3.850244 4.484941 18 O 3.506684 4.018299 3.647810 4.564616 4.653295 19 S 3.801352 4.426665 4.169649 4.228533 4.641829 16 17 18 19 16 H 0.000000 17 O 4.192110 0.000000 18 O 5.334545 2.621687 0.000000 19 S 4.861543 1.409279 1.409095 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): 1.2219161 0.9063359 0.8074436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8847569443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000498 0.000156 0.000342 Rot= 1.000000 -0.000052 0.000009 -0.000045 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) = -0.101872489166E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406083 0.000110976 0.000277804 2 6 -0.000457468 0.000123805 0.000302455 3 1 -0.000038633 0.000010131 0.000027522 4 6 -0.000500445 0.000125793 0.000357340 5 6 -0.000768421 0.000169376 0.000551077 6 6 -0.000696325 0.000157731 0.000514028 7 6 -0.000535156 0.000139595 0.000377018 8 1 -0.000083285 0.000013431 0.000069531 9 1 -0.000071230 0.000012929 0.000053853 10 1 -0.000042438 0.000011172 0.000029449 11 6 -0.000225060 0.000082062 0.000126104 12 1 -0.000010074 0.000005782 0.000004404 13 1 -0.000014412 0.000005905 0.000006420 14 6 -0.000139833 0.000084691 0.000096881 15 1 0.000014217 0.000011293 -0.000009269 16 1 -0.000013817 0.000006901 0.000009352 17 8 0.001741174 -0.000341656 -0.001280685 18 8 0.000498668 -0.000233637 0.000022939 19 16 0.001748620 -0.000496282 -0.001536224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748620 RMS 0.000495619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518470 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.62685 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975319 -0.743971 0.812282 2 6 0 -1.642873 0.068469 -0.239444 3 1 0 0.426362 -0.646884 2.488345 4 6 0 -0.072745 -0.034273 1.736507 5 6 0 -1.393012 1.521317 -0.226557 6 6 0 -0.577370 2.102672 0.674528 7 6 0 0.104691 1.300862 1.682862 8 1 0 -1.894918 2.105126 -0.999302 9 1 0 -0.391418 3.175094 0.675884 10 1 0 0.755751 1.824781 2.381302 11 6 0 -1.170767 -2.066664 0.944153 12 1 0 -1.822737 -2.643168 0.303557 13 1 0 -0.683522 -2.667879 1.698151 14 6 0 -2.434237 -0.471622 -1.181111 15 1 0 -2.649423 -1.527988 -1.250911 16 1 0 -2.917285 0.108614 -1.953802 17 8 0 1.224794 0.741815 -1.530766 18 8 0 1.959581 -1.590232 -0.582579 19 16 0 1.759497 -0.196318 -0.625710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487217 0.000000 3 H 2.187081 3.497756 0.000000 4 C 1.473942 2.525913 1.090716 0.000000 5 C 2.526892 1.474233 3.921978 2.831357 0.000000 6 C 2.877624 2.471563 3.443467 2.439053 1.347294 7 C 2.470966 2.875418 2.132133 1.347941 2.436718 8 H 3.499265 2.188351 5.012542 3.921988 1.090815 9 H 3.964672 3.472043 4.308283 3.395072 2.133675 10 H 3.472307 3.963122 2.495814 2.135005 3.392669 11 C 1.343542 2.486479 2.636499 2.442149 3.780683 12 H 2.140996 2.771313 3.717108 3.452847 4.220026 13 H 2.138067 3.487439 2.437349 2.703776 4.664466 14 C 2.485203 1.343389 4.656034 3.778944 2.442771 15 H 2.770211 2.141234 4.921263 4.218426 3.453423 16 H 3.485592 2.136530 5.611009 4.661567 2.702316 17 O 3.540895 3.216274 4.326574 3.600138 3.026796 18 O 3.357891 3.980792 3.559669 3.453913 4.587850 19 S 3.137988 3.434449 3.417250 2.993900 3.612189 6 7 8 9 10 6 C 0.000000 7 C 1.457684 0.000000 8 H 2.130175 3.440825 0.000000 9 H 1.088425 2.184691 2.492307 0.000000 10 H 2.183463 1.089123 4.305011 2.459226 0.000000 11 C 4.219974 3.675965 4.658889 5.306165 4.573863 12 H 4.920524 4.601394 4.924322 6.003289 5.561312 13 H 4.880290 4.046285 5.614740 5.938914 4.766781 14 C 3.676730 4.217842 2.638854 4.573848 5.304741 15 H 4.602435 4.918796 3.719153 5.561485 6.002436 16 H 4.044699 4.876383 2.437697 4.764300 5.935448 17 O 3.156430 3.448850 3.445819 3.660914 4.086207 18 O 4.653383 4.114761 5.355976 5.460701 4.679328 19 S 3.526602 3.210831 4.334855 4.205592 3.759584 11 12 13 14 15 11 C 0.000000 12 H 1.080641 0.000000 13 H 1.080454 1.800920 0.000000 14 C 2.942323 2.700701 4.022276 0.000000 15 H 2.700907 2.084084 3.723048 1.080318 0.000000 16 H 4.022474 3.723709 5.102487 1.080305 1.801186 17 O 4.444265 4.910224 5.068885 3.870813 4.498876 18 O 3.515249 4.024903 3.653635 4.573309 4.657623 19 S 3.814329 4.436554 4.180584 4.239300 4.647881 16 17 18 19 16 H 0.000000 17 O 4.211498 0.000000 18 O 5.343233 2.622482 0.000000 19 S 4.871253 1.408946 1.408860 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): 1.2201466 0.8975388 0.8011785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4069690006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 0.000010 -0.000042 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) = -0.104471399678E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371134 0.000100444 0.000253132 2 6 -0.000409389 0.000110852 0.000270954 3 1 -0.000034944 0.000009121 0.000024737 4 6 -0.000459788 0.000113851 0.000327896 5 6 -0.000677087 0.000147744 0.000485115 6 6 -0.000646884 0.000144658 0.000479477 7 6 -0.000514397 0.000129775 0.000365360 8 1 -0.000071708 0.000011756 0.000058820 9 1 -0.000066640 0.000011452 0.000050374 10 1 -0.000042348 0.000010674 0.000030040 11 6 -0.000224975 0.000077094 0.000129741 12 1 -0.000011350 0.000005565 0.000005541 13 1 -0.000015709 0.000005694 0.000007945 14 6 -0.000145698 0.000080978 0.000099987 15 1 0.000009371 0.000010392 -0.000006150 16 1 -0.000014073 0.000006708 0.000009560 17 8 0.001579349 -0.000323582 -0.001165510 18 8 0.000464110 -0.000205198 0.000000729 19 16 0.001653293 -0.000447980 -0.001427749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653293 RMS 0.000457247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361337 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.93195 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981399 -0.742244 0.816456 2 6 0 -1.649401 0.070303 -0.234866 3 1 0 0.419530 -0.645085 2.493104 4 6 0 -0.080397 -0.032321 1.741967 5 6 0 -1.403871 1.523779 -0.218616 6 6 0 -0.588117 2.104998 0.682356 7 6 0 0.096060 1.302876 1.689087 8 1 0 -1.908944 2.108148 -0.988855 9 1 0 -0.404570 3.177856 0.685779 10 1 0 0.747075 1.826875 2.387468 11 6 0 -1.174619 -2.065444 0.946405 12 1 0 -1.825236 -2.642223 0.304697 13 1 0 -0.686828 -2.666812 1.699924 14 6 0 -2.436870 -0.470294 -1.179509 15 1 0 -2.648347 -1.527212 -1.252166 16 1 0 -2.920194 0.110035 -1.951947 17 8 0 1.244043 0.738048 -1.545341 18 8 0 1.965431 -1.593071 -0.582658 19 16 0 1.769914 -0.199029 -0.634511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487192 0.000000 3 H 2.187051 3.497725 0.000000 4 C 1.473895 2.525901 1.090695 0.000000 5 C 2.526800 1.474158 3.922014 2.831416 0.000000 6 C 2.877402 2.471357 3.443416 2.438992 1.347227 7 C 2.470814 2.875321 2.132049 1.347845 2.436785 8 H 3.499175 2.188304 5.012597 3.922063 1.090804 9 H 3.964466 3.471898 4.308183 3.394975 2.133659 10 H 3.472186 3.962989 2.495802 2.134945 3.392656 11 C 1.343532 2.486410 2.636477 2.442096 3.780523 12 H 2.141000 2.771253 3.717077 3.452796 4.219832 13 H 2.138048 3.487372 2.437323 2.703715 4.664333 14 C 2.485203 1.343392 4.655928 3.778864 2.442689 15 H 2.770215 2.141225 4.921084 4.218282 3.453331 16 H 3.485594 2.136553 5.610922 4.661514 2.702285 17 O 3.566784 3.245805 4.347634 3.626845 3.064151 18 O 3.371237 3.994344 3.570546 3.467742 4.604289 19 S 3.157549 3.453111 3.435764 3.016470 3.635100 6 7 8 9 10 6 C 0.000000 7 C 1.457739 0.000000 8 H 2.130151 3.440912 0.000000 9 H 1.088451 2.184675 2.492351 0.000000 10 H 2.183460 1.089097 4.305010 2.459102 0.000000 11 C 4.219750 3.675838 4.658684 5.305949 4.573808 12 H 4.920284 4.601275 4.924055 6.003069 5.561255 13 H 4.880098 4.046166 5.614566 5.938712 4.766762 14 C 3.676488 4.217667 2.638829 4.573679 5.304510 15 H 4.602160 4.918551 3.719125 5.561279 6.002144 16 H 4.044504 4.876247 2.437751 4.764188 5.935228 17 O 3.191864 3.478278 3.482553 3.694385 4.110901 18 O 4.668680 4.128181 5.373528 5.476091 4.690636 19 S 3.550069 3.233669 4.356905 4.227871 3.779265 11 12 13 14 15 11 C 0.000000 12 H 1.080633 0.000000 13 H 1.080451 1.800899 0.000000 14 C 2.942328 2.700785 4.022248 0.000000 15 H 2.700979 2.084367 3.723048 1.080313 0.000000 16 H 4.022460 3.723748 5.102447 1.080298 1.801158 17 O 4.462991 4.926394 5.084593 3.891407 4.513099 18 O 3.524356 4.032032 3.660270 4.582261 4.662567 19 S 3.827933 4.447068 4.192269 4.250605 4.654740 16 17 18 19 16 H 0.000000 17 O 4.230910 0.000000 18 O 5.352089 2.623218 0.000000 19 S 4.881421 1.408640 1.408640 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): 1.2184231 0.8887547 0.7948900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9313636871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000531 0.000157 0.000370 Rot= 1.000000 -0.000047 0.000011 -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) = -0.106858774673E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341863 0.000091075 0.000233272 2 6 -0.000367552 0.000099370 0.000244053 3 1 -0.000032590 0.000008327 0.000023102 4 6 -0.000428253 0.000103791 0.000306157 5 6 -0.000595715 0.000129194 0.000427163 6 6 -0.000596335 0.000131627 0.000443759 7 6 -0.000491990 0.000119945 0.000352828 8 1 -0.000061577 0.000010355 0.000049642 9 1 -0.000061550 0.000010077 0.000046513 10 1 -0.000041806 0.000010065 0.000030209 11 6 -0.000221260 0.000071775 0.000130193 12 1 -0.000011757 0.000005276 0.000006054 13 1 -0.000016517 0.000005403 0.000008997 14 6 -0.000147412 0.000076562 0.000101025 15 1 0.000005501 0.000009456 -0.000003612 16 1 -0.000013823 0.000006407 0.000009443 17 8 0.001428839 -0.000304822 -0.001060720 18 8 0.000432730 -0.000179344 -0.000019062 19 16 0.001562931 -0.000404541 -0.001329018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562931 RMS 0.000422102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230656 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.23705 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987518 -0.740548 0.820664 2 6 0 -1.655798 0.072085 -0.230383 3 1 0 0.412501 -0.643299 2.498030 4 6 0 -0.088199 -0.030386 1.747560 5 6 0 -1.414258 1.526124 -0.211019 6 6 0 -0.598852 2.107288 0.690218 7 6 0 0.087092 1.304912 1.695610 8 1 0 -1.921958 2.110951 -0.979165 9 1 0 -0.417690 3.180566 0.695687 10 1 0 0.737791 1.829019 2.394163 11 6 0 -1.178709 -2.064205 0.948838 12 1 0 -1.827961 -2.641249 0.305999 13 1 0 -0.690566 -2.665693 1.702028 14 6 0 -2.439718 -0.468932 -1.177739 15 1 0 -2.647862 -1.526326 -1.252973 16 1 0 -2.923253 0.111488 -1.949963 17 8 0 1.262971 0.734187 -1.559774 18 8 0 1.971374 -1.595817 -0.583002 19 16 0 1.780619 -0.201672 -0.643436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487168 0.000000 3 H 2.187023 3.497695 0.000000 4 C 1.473852 2.525891 1.090673 0.000000 5 C 2.526712 1.474091 3.922038 2.831463 0.000000 6 C 2.877194 2.471172 3.443363 2.438932 1.347170 7 C 2.470673 2.875235 2.131970 1.347756 2.436846 8 H 3.499087 2.188262 5.012632 3.922121 1.090795 9 H 3.964272 3.471767 4.308085 3.394881 2.133645 10 H 3.472070 3.962869 2.495788 2.134888 3.392644 11 C 1.343522 2.486345 2.636460 2.442045 3.780372 12 H 2.141002 2.771196 3.717052 3.452748 4.219650 13 H 2.138029 3.487308 2.437305 2.703657 4.664204 14 C 2.485210 1.343396 4.655838 3.778800 2.442614 15 H 2.770227 2.141215 4.920933 4.218164 3.453245 16 H 3.485600 2.136575 5.610847 4.661474 2.702257 17 O 3.592496 3.274885 4.368815 3.653586 3.100622 18 O 3.384791 4.007820 3.581918 3.481944 4.620323 19 S 3.177508 3.471962 3.454792 3.039520 3.657800 6 7 8 9 10 6 C 0.000000 7 C 1.457786 0.000000 8 H 2.130132 3.440989 0.000000 9 H 1.088473 2.184657 2.492394 0.000000 10 H 2.183456 1.089071 4.305008 2.458991 0.000000 11 C 4.219535 3.675713 4.658492 5.305738 4.573744 12 H 4.920054 4.601155 4.923808 6.002853 5.561188 13 H 4.879910 4.046047 5.614397 5.938512 4.766728 14 C 3.676270 4.217513 2.638808 4.573528 5.304303 15 H 4.601911 4.918335 3.719099 5.561095 6.001883 16 H 4.044331 4.876130 2.437805 4.764090 5.935031 17 O 3.227112 3.507983 3.518005 3.727801 4.136193 18 O 4.684030 4.142080 5.390280 5.491494 4.702632 19 S 3.573767 3.257141 4.378358 4.250335 3.799764 11 12 13 14 15 11 C 0.000000 12 H 1.080625 0.000000 13 H 1.080447 1.800878 0.000000 14 C 2.942340 2.700867 4.022231 0.000000 15 H 2.701054 2.084630 3.723062 1.080309 0.000000 16 H 4.022452 3.723787 5.102417 1.080289 1.801131 17 O 4.481733 4.942523 5.100475 3.911949 4.527545 18 O 3.533970 4.039579 3.667687 4.591439 4.668086 19 S 3.842133 4.458117 4.204683 4.262411 4.662369 16 17 18 19 16 H 0.000000 17 O 4.250232 0.000000 18 O 5.361049 2.623898 0.000000 19 S 4.891982 1.408356 1.408432 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): 1.2167348 0.8799927 0.7885874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4580254127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000543 0.000157 0.000381 Rot= 1.000000 -0.000044 0.000013 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109053399116E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317178 0.000082676 0.000217282 2 6 -0.000330935 0.000089107 0.000221022 3 1 -0.000031233 0.000007668 0.000022350 4 6 -0.000403914 0.000095106 0.000290405 5 6 -0.000523015 0.000113197 0.000376123 6 6 -0.000546047 0.000118924 0.000408053 7 6 -0.000468981 0.000110410 0.000340021 8 1 -0.000052666 0.000009171 0.000041758 9 1 -0.000056212 0.000008856 0.000042479 10 1 -0.000040974 0.000009393 0.000030082 11 6 -0.000214843 0.000066281 0.000128335 12 1 -0.000011507 0.000004943 0.000006110 13 1 -0.000016948 0.000005060 0.000009682 14 6 -0.000146023 0.000071796 0.000100598 15 1 0.000002405 0.000008520 -0.000001534 16 1 -0.000013203 0.000006044 0.000009098 17 8 0.001290205 -0.000285857 -0.000966303 18 8 0.000404165 -0.000155877 -0.000036436 19 16 0.001476903 -0.000365418 -0.001239126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476903 RMS 0.000389997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124537 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.54216 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993711 -0.738879 0.824942 2 6 0 -1.662074 0.073820 -0.225971 3 1 0 0.405092 -0.641502 2.503280 4 6 0 -0.096239 -0.028461 1.753369 5 6 0 -1.424159 1.528353 -0.203762 6 6 0 -0.609493 2.109528 0.698062 7 6 0 0.077806 1.306958 1.702430 8 1 0 -1.933963 2.113548 -0.970221 9 1 0 -0.430627 3.183199 0.705505 10 1 0 0.727933 1.831201 2.401376 11 6 0 -1.183001 -2.062962 0.951426 12 1 0 -1.830805 -2.640271 0.307380 13 1 0 -0.694702 -2.664540 1.704435 14 6 0 -2.442743 -0.467548 -1.175813 15 1 0 -2.647927 -1.525350 -1.253349 16 1 0 -2.926390 0.112955 -1.947894 17 8 0 1.281535 0.730246 -1.574067 18 8 0 1.977413 -1.598465 -0.583622 19 16 0 1.791600 -0.204242 -0.652496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487147 0.000000 3 H 2.186996 3.497667 0.000000 4 C 1.473813 2.525884 1.090651 0.000000 5 C 2.526630 1.474030 3.922054 2.831502 0.000000 6 C 2.877002 2.471006 3.443307 2.438873 1.347119 7 C 2.470542 2.875160 2.131894 1.347676 2.436900 8 H 3.499003 2.188224 5.012653 3.922165 1.090785 9 H 3.964092 3.471649 4.307988 3.394789 2.133632 10 H 3.471960 3.962761 2.495770 2.134834 3.392633 11 C 1.343512 2.486285 2.636444 2.441998 3.780233 12 H 2.141002 2.771141 3.717028 3.452703 4.219485 13 H 2.138010 3.487247 2.437290 2.703602 4.664084 14 C 2.485223 1.343399 4.655765 3.778754 2.442544 15 H 2.770246 2.141204 4.920811 4.218073 3.453165 16 H 3.485611 2.136596 5.610787 4.661448 2.702230 17 O 3.618054 3.303497 4.390286 3.680452 3.136159 18 O 3.398606 4.021234 3.594015 3.496637 4.635944 19 S 3.197908 3.491004 3.474554 3.063171 3.680266 6 7 8 9 10 6 C 0.000000 7 C 1.457825 0.000000 8 H 2.130118 3.441056 0.000000 9 H 1.088493 2.184638 2.492434 0.000000 10 H 2.183450 1.089046 4.305006 2.458890 0.000000 11 C 4.219333 3.675595 4.658316 5.305539 4.573677 12 H 4.919840 4.601041 4.923587 6.002650 5.561117 13 H 4.879731 4.045932 5.614239 5.938320 4.766686 14 C 3.676076 4.217383 2.638785 4.573393 5.304122 15 H 4.601690 4.918152 3.719071 5.560932 6.001656 16 H 4.044180 4.876033 2.437853 4.764006 5.934862 17 O 3.262051 3.537936 3.552124 3.760974 4.162058 18 O 4.699362 4.156443 5.406234 5.506797 4.715296 19 S 3.597609 3.281233 4.399196 4.272846 3.821066 11 12 13 14 15 11 C 0.000000 12 H 1.080617 0.000000 13 H 1.080442 1.800856 0.000000 14 C 2.942353 2.700936 4.022219 0.000000 15 H 2.701123 2.084853 3.723080 1.080304 0.000000 16 H 4.022446 3.723818 5.102393 1.080281 1.801105 17 O 4.500451 4.958517 5.116508 3.932374 4.542163 18 O 3.544058 4.047441 3.675856 4.600809 4.674147 19 S 3.856897 4.469611 4.217805 4.274676 4.670733 16 17 18 19 16 H 0.000000 17 O 4.269359 0.000000 18 O 5.370054 2.624523 0.000000 19 S 4.902867 1.408094 1.408235 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): 1.2150711 0.8712627 0.7822809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9870631495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000552 0.000155 0.000391 Rot= 1.000000 -0.000041 0.000016 -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) = -0.111072998434E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296063 0.000075084 0.000204302 2 6 -0.000298626 0.000079877 0.000201197 3 1 -0.000030599 0.000007092 0.000022230 4 6 -0.000385059 0.000087414 0.000279101 5 6 -0.000457853 0.000099311 0.000331032 6 6 -0.000497123 0.000106765 0.000373312 7 6 -0.000446225 0.000101387 0.000327466 8 1 -0.000044772 0.000008157 0.000034964 9 1 -0.000050821 0.000007804 0.000038433 10 1 -0.000039989 0.000008698 0.000029760 11 6 -0.000206568 0.000060772 0.000124900 12 1 -0.000010782 0.000004599 0.000005867 13 1 -0.000017095 0.000004688 0.000010091 14 6 -0.000142462 0.000066915 0.000099210 15 1 -0.000000075 0.000007605 0.000000172 16 1 -0.000012338 0.000005653 0.000008617 17 8 0.001163726 -0.000267118 -0.000881976 18 8 0.000378115 -0.000134592 -0.000051452 19 16 0.001394608 -0.000330111 -0.001157226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394608 RMS 0.000360743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048422 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.84726 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000004 -0.737235 0.829322 2 6 0 -1.668233 0.075506 -0.221616 3 1 0 0.397146 -0.639677 2.508994 4 6 0 -0.104590 -0.026540 1.759465 5 6 0 -1.433555 1.530469 -0.196848 6 6 0 -0.619968 2.111704 0.705844 7 6 0 0.068219 1.309004 1.709549 8 1 0 -1.944944 2.115948 -0.962022 9 1 0 -0.443246 3.185733 0.715140 10 1 0 0.717519 1.833405 2.409106 11 6 0 -1.187458 -2.061728 0.954145 12 1 0 -1.833675 -2.639315 0.308767 13 1 0 -0.699200 -2.663370 1.707121 14 6 0 -2.445915 -0.466152 -1.173744 15 1 0 -2.648510 -1.524298 -1.253307 16 1 0 -2.929542 0.114422 -1.945771 17 8 0 1.299707 0.726239 -1.588229 18 8 0 1.983552 -1.601004 -0.584523 19 16 0 1.802839 -0.206734 -0.661695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487128 0.000000 3 H 2.186971 3.497643 0.000000 4 C 1.473777 2.525881 1.090628 0.000000 5 C 2.526554 1.473976 3.922064 2.831535 0.000000 6 C 2.876826 2.470859 3.443249 2.438815 1.347075 7 C 2.470424 2.875096 2.131821 1.347602 2.436949 8 H 3.498926 2.188189 5.012664 3.922199 1.090777 9 H 3.963925 3.471544 4.307892 3.394702 2.133620 10 H 3.471858 3.962666 2.495746 2.134781 3.392623 11 C 1.343503 2.486228 2.636428 2.441952 3.780110 12 H 2.141002 2.771088 3.717003 3.452659 4.219341 13 H 2.137992 3.487190 2.437275 2.703548 4.663975 14 C 2.485240 1.343403 4.655713 3.778727 2.442477 15 H 2.770268 2.141193 4.920720 4.218010 3.453089 16 H 3.485625 2.136616 5.610745 4.661438 2.702203 17 O 3.643484 3.331629 4.412207 3.707530 3.170717 18 O 3.412720 4.034590 3.607032 3.511915 4.651133 19 S 3.218772 3.510223 3.495236 3.087518 3.702459 6 7 8 9 10 6 C 0.000000 7 C 1.457859 0.000000 8 H 2.130107 3.441115 0.000000 9 H 1.088511 2.184619 2.492471 0.000000 10 H 2.183443 1.089022 4.305003 2.458798 0.000000 11 C 4.219150 3.675485 4.658160 5.305358 4.573610 12 H 4.919647 4.600935 4.923394 6.002467 5.561046 13 H 4.879566 4.045824 5.614097 5.938144 4.766641 14 C 3.675905 4.217277 2.638757 4.573274 5.303970 15 H 4.601496 4.918001 3.719038 5.560789 6.001466 16 H 4.044049 4.875958 2.437889 4.763935 5.934722 17 O 3.296580 3.568125 3.584855 3.793746 4.188490 18 O 4.714612 4.171260 5.421375 5.521895 4.728617 19 S 3.621507 3.305928 4.419380 4.295277 3.843163 11 12 13 14 15 11 C 0.000000 12 H 1.080609 0.000000 13 H 1.080436 1.800835 0.000000 14 C 2.942361 2.700983 4.022208 0.000000 15 H 2.701176 2.085017 3.723094 1.080300 0.000000 16 H 4.022437 3.723833 5.102370 1.080272 1.801079 17 O 4.519116 4.974296 5.132680 3.952629 4.556918 18 O 3.554584 4.055524 3.684754 4.610341 4.680722 19 S 3.872185 4.481459 4.231613 4.287354 4.679796 16 17 18 19 16 H 0.000000 17 O 4.288205 0.000000 18 O 5.379050 2.625096 0.000000 19 S 4.914003 1.407851 1.408049 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): 1.2134219 0.8625753 0.7759810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5186408716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000559 0.000152 0.000400 Rot= 1.000000 -0.000038 0.000019 -0.000029 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) = -0.112934250394E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277675 0.000068180 0.000193617 2 6 -0.000269850 0.000071546 0.000184003 3 1 -0.000030462 0.000006580 0.000022508 4 6 -0.000370253 0.000080466 0.000270978 5 6 -0.000399241 0.000087186 0.000291061 6 6 -0.000450391 0.000095283 0.000340252 7 6 -0.000424306 0.000092989 0.000315474 8 1 -0.000037728 0.000007269 0.000029096 9 1 -0.000045549 0.000006918 0.000034516 10 1 -0.000038965 0.000008008 0.000029320 11 6 -0.000197110 0.000055366 0.000120469 12 1 -0.000009726 0.000004274 0.000005446 13 1 -0.000017045 0.000004307 0.000010293 14 6 -0.000137486 0.000062078 0.000097234 15 1 -0.000002084 0.000006729 0.000001592 16 1 -0.000011331 0.000005249 0.000008072 17 8 0.001049360 -0.000248936 -0.000807189 18 8 0.000354327 -0.000115334 -0.000064185 19 16 0.001315514 -0.000298158 -0.001082558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315514 RMS 0.000334132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006693 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.15236 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006413 -0.735619 0.833829 2 6 0 -1.674270 0.077144 -0.217305 3 1 0 0.388534 -0.637812 2.515285 4 6 0 -0.113311 -0.024619 1.765908 5 6 0 -1.442419 1.532471 -0.190285 6 6 0 -0.630214 2.113805 0.713530 7 6 0 0.058340 1.311041 1.716974 8 1 0 -1.954871 2.118155 -0.954578 9 1 0 -0.455435 3.188152 0.724519 10 1 0 0.706559 1.835621 2.417363 11 6 0 -1.192048 -2.060516 0.956977 12 1 0 -1.836486 -2.638400 0.310099 13 1 0 -0.704034 -2.662198 1.710067 14 6 0 -2.449208 -0.464752 -1.171539 15 1 0 -2.649593 -1.523182 -1.252853 16 1 0 -2.932658 0.115877 -1.943623 17 8 0 1.317465 0.722180 -1.602274 18 8 0 1.989789 -1.603425 -0.585706 19 16 0 1.814305 -0.209140 -0.671035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487111 0.000000 3 H 2.186947 3.497623 0.000000 4 C 1.473745 2.525882 1.090605 0.000000 5 C 2.526487 1.473927 3.922068 2.831562 0.000000 6 C 2.876667 2.470727 3.443191 2.438759 1.347036 7 C 2.470316 2.875043 2.131750 1.347534 2.436995 8 H 3.498856 2.188157 5.012669 3.922227 1.090769 9 H 3.963774 3.471449 4.307798 3.394619 2.133608 10 H 3.471762 3.962583 2.495717 2.134731 3.392614 11 C 1.343494 2.486175 2.636408 2.441908 3.780006 12 H 2.141002 2.771037 3.716976 3.452616 4.219222 13 H 2.137974 3.487136 2.437256 2.703496 4.663882 14 C 2.485261 1.343407 4.655684 3.778719 2.442413 15 H 2.770295 2.141181 4.920666 4.217977 3.453018 16 H 3.485642 2.136636 5.610724 4.661446 2.702175 17 O 3.668813 3.359269 4.434725 3.734901 3.204254 18 O 3.427156 4.047884 3.621128 3.527853 4.665860 19 S 3.240100 3.529588 3.516990 3.112627 3.724323 6 7 8 9 10 6 C 0.000000 7 C 1.457887 0.000000 8 H 2.130099 3.441168 0.000000 9 H 1.088527 2.184600 2.492503 0.000000 10 H 2.183436 1.088998 4.304999 2.458717 0.000000 11 C 4.218990 3.675386 4.658028 5.305200 4.573546 12 H 4.919481 4.600842 4.923234 6.002312 5.560980 13 H 4.879420 4.045725 5.613974 5.937988 4.766594 14 C 3.675755 4.217196 2.638721 4.573169 5.303847 15 H 4.601328 4.917884 3.718997 5.560665 6.001316 16 H 4.043937 4.875906 2.437908 4.763874 5.934612 17 O 3.330619 3.598550 3.616135 3.825985 4.215500 18 O 4.729718 4.186519 5.435675 5.536698 4.742588 19 S 3.645376 3.331208 4.438850 4.317509 3.866051 11 12 13 14 15 11 C 0.000000 12 H 1.080602 0.000000 13 H 1.080428 1.800812 0.000000 14 C 2.942361 2.701004 4.022195 0.000000 15 H 2.701205 2.085107 3.723097 1.080296 0.000000 16 H 4.022423 3.723828 5.102344 1.080263 1.801056 17 O 4.537710 4.989798 5.148988 3.972677 4.571793 18 O 3.565514 4.063745 3.694355 4.620008 4.687791 19 S 3.887952 4.493574 4.246077 4.300394 4.689521 16 17 18 19 16 H 0.000000 17 O 4.306701 0.000000 18 O 5.387989 2.625618 0.000000 19 S 4.925320 1.407627 1.407873 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): 1.2117784 0.8539425 0.7696996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0529934855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000564 0.000149 0.000409 Rot= 1.000000 -0.000035 0.000023 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114652700746E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261346 0.000061867 0.000184647 2 6 -0.000243977 0.000064007 0.000168959 3 1 -0.000030654 0.000006128 0.000022987 4 6 -0.000358307 0.000074087 0.000264975 5 6 -0.000346370 0.000076551 0.000255549 6 6 -0.000406408 0.000084551 0.000309358 7 6 -0.000403608 0.000085281 0.000304206 8 1 -0.000031394 0.000006464 0.000024025 9 1 -0.000040506 0.000006168 0.000030818 10 1 -0.000037973 0.000007338 0.000028798 11 6 -0.000186986 0.000050170 0.000115463 12 1 -0.000008446 0.000003996 0.000004952 13 1 -0.000016866 0.000003931 0.000010344 14 6 -0.000131684 0.000057387 0.000094941 15 1 -0.000003731 0.000005908 0.000002785 16 1 -0.000010251 0.000004843 0.000007509 17 8 0.000946814 -0.000231593 -0.000741217 18 8 0.000332600 -0.000097940 -0.000074766 19 16 0.001239092 -0.000269143 -0.001014334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239092 RMS 0.000309940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011246 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45745 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012948 -0.734031 0.838478 2 6 0 -1.680177 0.078731 -0.213032 3 1 0 0.379152 -0.635900 2.522245 4 6 0 -0.122449 -0.022699 1.772745 5 6 0 -1.450719 1.534355 -0.184080 6 6 0 -0.640175 2.115820 0.721090 7 6 0 0.048177 1.313062 1.724712 8 1 0 -1.963705 2.120172 -0.947903 9 1 0 -0.467100 3.190441 0.733585 10 1 0 0.695055 1.837841 2.426156 11 6 0 -1.196740 -2.059336 0.959904 12 1 0 -1.839168 -2.637543 0.311329 13 1 0 -0.709177 -2.661035 1.713261 14 6 0 -2.452598 -0.463357 -1.169201 15 1 0 -2.651159 -1.522012 -1.251986 16 1 0 -2.935694 0.117310 -1.941467 17 8 0 1.334801 0.718084 -1.616224 18 8 0 1.996125 -1.605719 -0.587168 19 16 0 1.825961 -0.211456 -0.680513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487095 0.000000 3 H 2.186925 3.497610 0.000000 4 C 1.473715 2.525889 1.090582 0.000000 5 C 2.526429 1.473883 3.922069 2.831587 0.000000 6 C 2.876524 2.470611 3.443131 2.438705 1.347002 7 C 2.470220 2.875001 2.131679 1.347471 2.437036 8 H 3.498796 2.188128 5.012668 3.922250 1.090762 9 H 3.963639 3.471365 4.307706 3.394541 2.133597 10 H 3.471674 3.962513 2.495680 2.134682 3.392607 11 C 1.343487 2.486125 2.636383 2.441864 3.779923 12 H 2.141001 2.770989 3.716943 3.452575 4.219130 13 H 2.137959 3.487085 2.437230 2.703443 4.663806 14 C 2.485284 1.343411 4.655680 3.778733 2.442351 15 H 2.770323 2.141170 4.920650 4.217974 3.452949 16 H 3.485661 2.136656 5.610726 4.661472 2.702143 17 O 3.694066 3.386416 4.457966 3.762638 3.236735 18 O 3.441922 4.061101 3.636427 3.544503 4.680093 19 S 3.261874 3.549049 3.539925 3.138536 3.745788 6 7 8 9 10 6 C 0.000000 7 C 1.457912 0.000000 8 H 2.130091 3.441216 0.000000 9 H 1.088541 2.184581 2.492530 0.000000 10 H 2.183429 1.088976 4.304997 2.458644 0.000000 11 C 4.218854 3.675298 4.657923 5.305068 4.573486 12 H 4.919345 4.600761 4.923112 6.002189 5.560921 13 H 4.879294 4.045636 5.613874 5.937856 4.766547 14 C 3.675627 4.217140 2.638675 4.573077 5.303756 15 H 4.601185 4.917803 3.718946 5.560559 6.001207 16 H 4.043842 4.875877 2.437906 4.763821 5.934534 17 O 3.364110 3.629222 3.645909 3.857590 4.243109 18 O 4.744626 4.202210 5.449096 5.551127 4.757207 19 S 3.669132 3.357048 4.457528 4.339435 3.889725 11 12 13 14 15 11 C 0.000000 12 H 1.080596 0.000000 13 H 1.080420 1.800790 0.000000 14 C 2.942349 2.700991 4.022176 0.000000 15 H 2.701205 2.085112 3.723084 1.080292 0.000000 16 H 4.022400 3.723798 5.102315 1.080254 1.801033 17 O 4.556226 5.004975 5.165439 3.992496 4.586783 18 O 3.576813 4.072030 3.704635 4.629783 4.695342 19 S 3.904145 4.505865 4.261164 4.313738 4.699866 16 17 18 19 16 H 0.000000 17 O 4.324794 0.000000 18 O 5.396832 2.626093 0.000000 19 S 4.936744 1.407421 1.407707 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): 1.2101331 0.8453774 0.7634484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5904226595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000567 0.000145 0.000417 Rot= 1.000000 -0.000032 0.000026 -0.000023 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) = -0.116242634143E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246526 0.000056075 0.000176908 2 6 -0.000220530 0.000057188 0.000155689 3 1 -0.000031050 0.000005744 0.000023499 4 6 -0.000348275 0.000068170 0.000260244 5 6 -0.000298590 0.000067180 0.000223956 6 6 -0.000365483 0.000074573 0.000280886 7 6 -0.000384301 0.000078276 0.000293676 8 1 -0.000025660 0.000005705 0.000019664 9 1 -0.000035771 0.000005520 0.000027400 10 1 -0.000037063 0.000006700 0.000028209 11 6 -0.000176581 0.000045262 0.000110186 12 1 -0.000007027 0.000003786 0.000004465 13 1 -0.000016599 0.000003573 0.000010275 14 6 -0.000125470 0.000052903 0.000092496 15 1 -0.000005089 0.000005157 0.000003790 16 1 -0.000009162 0.000004439 0.000006973 17 8 0.000855536 -0.000215278 -0.000683212 18 8 0.000312760 -0.000082290 -0.000083349 19 16 0.001164881 -0.000242683 -0.000951755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164881 RMS 0.000287924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067511 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76255 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019607 -0.732475 0.843282 2 6 0 -1.685941 0.080263 -0.208794 3 1 0 0.368926 -0.633938 2.529940 4 6 0 -0.132033 -0.020780 1.780008 5 6 0 -1.458423 1.536120 -0.178244 6 6 0 -0.649808 2.117743 0.728503 7 6 0 0.037735 1.315060 1.732770 8 1 0 -1.971408 2.122001 -0.942012 9 1 0 -0.478168 3.192590 0.742295 10 1 0 0.683002 1.840056 2.435501 11 6 0 -1.201507 -2.058198 0.962914 12 1 0 -1.841660 -2.636759 0.312418 13 1 0 -0.714606 -2.659894 1.716688 14 6 0 -2.456067 -0.461971 -1.166736 15 1 0 -2.653200 -1.520797 -1.250705 16 1 0 -2.938616 0.118714 -1.939316 17 8 0 1.351719 0.713961 -1.630102 18 8 0 2.002556 -1.607876 -0.588904 19 16 0 1.837756 -0.213675 -0.690122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487081 0.000000 3 H 2.186904 3.497603 0.000000 4 C 1.473687 2.525901 1.090559 0.000000 5 C 2.526381 1.473844 3.922068 2.831608 0.000000 6 C 2.876398 2.470510 3.443071 2.438654 1.346972 7 C 2.470134 2.874970 2.131610 1.347413 2.437075 8 H 3.498747 2.188102 5.012665 3.922270 1.090756 9 H 3.963520 3.471291 4.307616 3.394467 2.133585 10 H 3.471593 3.962456 2.495638 2.134634 3.392602 11 C 1.343481 2.486080 2.636351 2.441821 3.779864 12 H 2.141001 2.770943 3.716906 3.452534 4.219069 13 H 2.137944 3.487038 2.437194 2.703390 4.663750 14 C 2.485309 1.343416 4.655703 3.778768 2.442289 15 H 2.770354 2.141159 4.920675 4.218004 3.452883 16 H 3.485681 2.136675 5.610755 4.661517 2.702107 17 O 3.719274 3.413073 4.482038 3.790807 3.268140 18 O 3.457015 4.074225 3.653011 3.561894 4.693797 19 S 3.284054 3.568546 3.564110 3.165252 3.766776 6 7 8 9 10 6 C 0.000000 7 C 1.457932 0.000000 8 H 2.130085 3.441259 0.000000 9 H 1.088553 2.184563 2.492552 0.000000 10 H 2.183423 1.088954 4.304994 2.458579 0.000000 11 C 4.218744 3.675224 4.657848 5.304966 4.573431 12 H 4.919240 4.600696 4.923030 6.002101 5.560870 13 H 4.879192 4.045557 5.613800 5.937753 4.766502 14 C 3.675517 4.217111 2.638618 4.572997 5.303697 15 H 4.601066 4.917757 3.718885 5.560470 6.001141 16 H 4.043763 4.875872 2.437881 4.763775 5.934489 17 O 3.397018 3.660161 3.674128 3.888490 4.271346 18 O 4.759289 4.218323 5.461598 5.565120 4.772472 19 S 3.692693 3.383417 4.475328 4.360959 3.914178 11 12 13 14 15 11 C 0.000000 12 H 1.080590 0.000000 13 H 1.080410 1.800767 0.000000 14 C 2.942324 2.700943 4.022150 0.000000 15 H 2.701170 2.085023 3.723052 1.080288 0.000000 16 H 4.022367 3.723742 5.102279 1.080245 1.801012 17 O 4.574665 5.019799 5.182046 4.012077 4.601898 18 O 3.588447 4.080317 3.715571 4.639646 4.703364 19 S 3.920703 4.518244 4.276830 4.327324 4.710787 16 17 18 19 16 H 0.000000 17 O 4.342454 0.000000 18 O 5.405544 2.626520 0.000000 19 S 4.948202 1.407232 1.407552 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): 1.2084806 0.8368933 0.7572398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1312833284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000568 0.000140 0.000424 Rot= 1.000000 -0.000030 0.000030 -0.000020 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) = -0.117716948079E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-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 6 -0.000232823 0.000050753 0.000170043 2 6 -0.000199159 0.000051039 0.000143880 3 1 -0.000031559 0.000005440 0.000023919 4 6 -0.000339411 0.000062660 0.000256122 5 6 -0.000255396 0.000058913 0.000195860 6 6 -0.000327736 0.000065323 0.000254931 7 6 -0.000366382 0.000071951 0.000283748 8 1 -0.000020441 0.000004952 0.000015952 9 1 -0.000031380 0.000004934 0.000024295 10 1 -0.000036256 0.000006093 0.000027548 11 6 -0.000166131 0.000040686 0.000104822 12 1 -0.000005527 0.000003660 0.000004037 13 1 -0.000016281 0.000003240 0.000010112 14 6 -0.000119113 0.000048658 0.000089981 15 1 -0.000006214 0.000004495 0.000004645 16 1 -0.000008095 0.000004035 0.000006484 17 8 0.000774804 -0.000200135 -0.000632249 18 8 0.000294666 -0.000068265 -0.000090121 19 16 0.001092433 -0.000218431 -0.000894007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092433 RMS 0.000267827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003182890 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.06764 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026385 -0.730955 0.848244 2 6 0 -1.691547 0.081739 -0.204591 3 1 0 0.357807 -0.631926 2.538411 4 6 0 -0.142080 -0.018865 1.787717 5 6 0 -1.465505 1.537763 -0.172784 6 6 0 -0.659077 2.119566 0.735756 7 6 0 0.027021 1.317029 1.741152 8 1 0 -1.977941 2.123641 -0.936914 9 1 0 -0.488584 3.194593 0.750623 10 1 0 0.670398 1.842261 2.445406 11 6 0 -1.206321 -2.057109 0.965994 12 1 0 -1.843914 -2.636057 0.313340 13 1 0 -0.720297 -2.658781 1.720340 14 6 0 -2.459598 -0.460602 -1.164145 15 1 0 -2.655707 -1.519542 -1.249010 16 1 0 -2.941398 0.120085 -1.937179 17 8 0 1.368234 0.709824 -1.643936 18 8 0 2.009083 -1.609887 -0.590905 19 16 0 1.849637 -0.215793 -0.699847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487069 0.000000 3 H 2.186884 3.497604 0.000000 4 C 1.473661 2.525918 1.090538 0.000000 5 C 2.526342 1.473809 3.922065 2.831627 0.000000 6 C 2.876289 2.470422 3.443011 2.438605 1.346946 7 C 2.470059 2.874949 2.131541 1.347360 2.437110 8 H 3.498709 2.188077 5.012659 3.922287 1.090751 9 H 3.963418 3.471226 4.307530 3.394399 2.133574 10 H 3.471519 3.962412 2.495589 2.134588 3.392598 11 C 1.343476 2.486038 2.636312 2.441777 3.779828 12 H 2.141002 2.770899 3.716862 3.452495 4.219038 13 H 2.137932 3.486995 2.437148 2.703336 4.663714 14 C 2.485336 1.343421 4.655754 3.778824 2.442228 15 H 2.770385 2.141149 4.920741 4.218064 3.452819 16 H 3.485703 2.136694 5.610810 4.661582 2.702067 17 O 3.744463 3.439253 4.507026 3.819460 3.298461 18 O 3.472425 4.087236 3.670932 3.580041 4.706940 19 S 3.306582 3.588006 3.589574 3.192757 3.787205 6 7 8 9 10 6 C 0.000000 7 C 1.457949 0.000000 8 H 2.130080 3.441298 0.000000 9 H 1.088564 2.184546 2.492569 0.000000 10 H 2.183416 1.088934 4.304993 2.458522 0.000000 11 C 4.218661 3.675162 4.657803 5.304894 4.573382 12 H 4.919169 4.600645 4.922989 6.002050 5.560828 13 H 4.879113 4.045489 5.613753 5.937678 4.766459 14 C 3.675427 4.217107 2.638549 4.572928 5.303670 15 H 4.600971 4.917747 3.718811 5.560398 6.001117 16 H 4.043698 4.875891 2.437831 4.763735 5.934477 17 O 3.429328 3.691392 3.700763 3.918643 4.300245 18 O 4.773670 4.234844 5.473145 5.578626 4.788381 19 S 3.715979 3.410272 4.492161 4.381994 3.939392 11 12 13 14 15 11 C 0.000000 12 H 1.080584 0.000000 13 H 1.080400 1.800744 0.000000 14 C 2.942283 2.700858 4.022115 0.000000 15 H 2.701100 2.084838 3.722998 1.080285 0.000000 16 H 4.022323 3.723657 5.102237 1.080236 1.800992 17 O 4.593036 5.034256 5.198827 4.031426 4.617158 18 O 3.600384 4.088553 3.727136 4.649578 4.711851 19 S 3.937557 4.530623 4.293024 4.341085 4.722232 16 17 18 19 16 H 0.000000 17 O 4.359669 0.000000 18 O 5.414104 2.626903 0.000000 19 S 4.959620 1.407060 1.407406 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): 1.2068178 0.8285036 0.7510852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6759572604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000567 0.000135 0.000432 Rot= 1.000000 -0.000027 0.000035 -0.000016 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) = -0.119087064540E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219922 0.000045871 0.000163769 2 6 -0.000179583 0.000045510 0.000133282 3 1 -0.000032115 0.000005228 0.000024150 4 6 -0.000331142 0.000057496 0.000252083 5 6 -0.000216385 0.000051603 0.000170917 6 6 -0.000293133 0.000056745 0.000231441 7 6 -0.000349744 0.000066273 0.000274240 8 1 -0.000015676 0.000004177 0.000012847 9 1 -0.000027352 0.000004380 0.000021516 10 1 -0.000035553 0.000005520 0.000026794 11 6 -0.000155790 0.000036473 0.000099480 12 1 -0.000003989 0.000003622 0.000003705 13 1 -0.000015926 0.000002938 0.000009866 14 6 -0.000112794 0.000044673 0.000087450 15 1 -0.000007137 0.000003941 0.000005359 16 1 -0.000007073 0.000003633 0.000006053 17 8 0.000703737 -0.000186220 -0.000587417 18 8 0.000278182 -0.000055785 -0.000095278 19 16 0.001021395 -0.000196078 -0.000840257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021395 RMS 0.000249395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364096 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.37273 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033271 -0.729473 0.853362 2 6 0 -1.696980 0.083155 -0.200424 3 1 0 0.345771 -0.629865 2.547678 4 6 0 -0.152594 -0.016957 1.795879 5 6 0 -1.471939 1.539283 -0.167702 6 6 0 -0.667956 2.121285 0.742838 7 6 0 0.016040 1.318966 1.749860 8 1 0 -1.983278 2.125095 -0.932612 9 1 0 -0.498311 3.196445 0.758553 10 1 0 0.657243 1.844452 2.455876 11 6 0 -1.211157 -2.056075 0.969135 12 1 0 -1.845888 -2.635443 0.314076 13 1 0 -0.726227 -2.657703 1.724203 14 6 0 -2.463177 -0.459251 -1.161430 15 1 0 -2.658671 -1.518254 -1.246902 16 1 0 -2.944023 0.121417 -1.935059 17 8 0 1.384372 0.705679 -1.657756 18 8 0 2.015707 -1.611745 -0.593159 19 16 0 1.861542 -0.217806 -0.709672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487058 0.000000 3 H 2.186866 3.497613 0.000000 4 C 1.473638 2.525940 1.090517 0.000000 5 C 2.526313 1.473778 3.922061 2.831643 0.000000 6 C 2.876195 2.470346 3.442952 2.438559 1.346923 7 C 2.469993 2.874939 2.131473 1.347310 2.437143 8 H 3.498683 2.188055 5.012654 3.922302 1.090748 9 H 3.963333 3.471169 4.307446 3.394336 2.133562 10 H 3.471452 3.962380 2.495534 2.134543 3.392596 11 C 1.343472 2.486000 2.636266 2.441733 3.779815 12 H 2.141003 2.770859 3.716812 3.452456 4.219038 13 H 2.137921 3.486955 2.437092 2.703281 4.663698 14 C 2.485365 1.343426 4.655832 3.778900 2.442168 15 H 2.770417 2.141140 4.920848 4.218155 3.452758 16 H 3.485726 2.136712 5.610891 4.661665 2.702022 17 O 3.769666 3.464980 4.532996 3.848645 3.327713 18 O 3.488136 4.100118 3.690208 3.598942 4.719498 19 S 3.329388 3.607352 3.616308 3.221004 3.806992 6 7 8 9 10 6 C 0.000000 7 C 1.457964 0.000000 8 H 2.130076 3.441333 0.000000 9 H 1.088574 2.184530 2.492581 0.000000 10 H 2.183411 1.088914 4.304992 2.458473 0.000000 11 C 4.218603 3.675111 4.657788 5.304852 4.573338 12 H 4.919129 4.600609 4.922990 6.002036 5.560794 13 H 4.879057 4.045431 5.613733 5.937632 4.766417 14 C 3.675354 4.217129 2.638467 4.572871 5.303675 15 H 4.600898 4.917772 3.718727 5.560341 6.001137 16 H 4.043648 4.875933 2.437757 4.763701 5.934499 17 O 3.461047 3.722943 3.725808 3.948033 4.329838 18 O 4.787739 4.251761 5.483710 5.591609 4.804928 19 S 3.738916 3.437563 4.507941 4.402465 3.965342 11 12 13 14 15 11 C 0.000000 12 H 1.080580 0.000000 13 H 1.080390 1.800721 0.000000 14 C 2.942227 2.700736 4.022072 0.000000 15 H 2.700994 2.084558 3.722922 1.080283 0.000000 16 H 4.022268 3.723545 5.102188 1.080228 1.800974 17 O 4.611356 5.048346 5.215804 4.050560 4.632589 18 O 3.612594 4.096699 3.739304 4.659567 4.720798 19 S 3.954630 4.542914 4.309686 4.354948 4.734143 16 17 18 19 16 H 0.000000 17 O 4.376444 0.000000 18 O 5.422496 2.627242 0.000000 19 S 4.970925 1.406904 1.407270 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): 1.2051437 0.8202209 0.7449953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2248257200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000565 0.000130 0.000439 Rot= 1.000000 -0.000024 0.000039 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120362901596E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207613 0.000041388 0.000157878 2 6 -0.000161618 0.000040566 0.000123692 3 1 -0.000032666 0.000005113 0.000024128 4 6 -0.000323053 0.000052656 0.000247757 5 6 -0.000181229 0.000045137 0.000148836 6 6 -0.000261552 0.000048787 0.000210293 7 6 -0.000334176 0.000061196 0.000264915 8 1 -0.000011317 0.000003360 0.000010315 9 1 -0.000023682 0.000003829 0.000019054 10 1 -0.000034937 0.000004976 0.000025927 11 6 -0.000145635 0.000032631 0.000094207 12 1 -0.000002443 0.000003677 0.000003485 13 1 -0.000015545 0.000002667 0.000009541 14 6 -0.000106584 0.000040954 0.000084895 15 1 -0.000007880 0.000003510 0.000005954 16 1 -0.000006110 0.000003229 0.000005684 17 8 0.000641400 -0.000173544 -0.000547796 18 8 0.000263193 -0.000044768 -0.000099009 19 16 0.000951446 -0.000175366 -0.000789755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951446 RMS 0.000232382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633547 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.67783 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040251 -0.728034 0.858634 2 6 0 -1.702228 0.084510 -0.196294 3 1 0 0.332809 -0.627759 2.557740 4 6 0 -0.163572 -0.015058 1.804490 5 6 0 -1.477713 1.540677 -0.162998 6 6 0 -0.676427 2.122899 0.749748 7 6 0 0.004803 1.320866 1.758889 8 1 0 -1.987405 2.126364 -0.929099 9 1 0 -0.507325 3.198144 0.766083 10 1 0 0.643538 1.846626 2.466906 11 6 0 -1.215991 -2.055098 0.972326 12 1 0 -1.847551 -2.634921 0.314615 13 1 0 -0.732369 -2.656665 1.728266 14 6 0 -2.466790 -0.457923 -1.158594 15 1 0 -2.662081 -1.516935 -1.244387 16 1 0 -2.946477 0.122710 -1.932959 17 8 0 1.400171 0.701532 -1.671595 18 8 0 2.022431 -1.613442 -0.595656 19 16 0 1.873404 -0.219711 -0.719573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487049 0.000000 3 H 2.186850 3.497629 0.000000 4 C 1.473616 2.525968 1.090497 0.000000 5 C 2.526293 1.473750 3.922056 2.831658 0.000000 6 C 2.876116 2.470281 3.442893 2.438516 1.346903 7 C 2.469937 2.874938 2.131406 1.347265 2.437175 8 H 3.498667 2.188034 5.012648 3.922316 1.090745 9 H 3.963262 3.471120 4.307365 3.394278 2.133551 10 H 3.471392 3.962361 2.495473 2.134500 3.392596 11 C 1.343469 2.485965 2.636213 2.441689 3.779823 12 H 2.141006 2.770822 3.716757 3.452419 4.219066 13 H 2.137913 3.486918 2.437025 2.703226 4.663700 14 C 2.485393 1.343432 4.655936 3.778996 2.442107 15 H 2.770450 2.141131 4.920993 4.218273 3.452698 16 H 3.485749 2.136731 5.610998 4.661766 2.701973 17 O 3.794915 3.490288 4.559995 3.878397 3.355927 18 O 3.504130 4.112860 3.710836 3.618583 4.731456 19 S 3.352389 3.626501 3.644272 3.249931 3.826059 6 7 8 9 10 6 C 0.000000 7 C 1.457976 0.000000 8 H 2.130071 3.441366 0.000000 9 H 1.088584 2.184516 2.492588 0.000000 10 H 2.183407 1.088896 4.304993 2.458432 0.000000 11 C 4.218569 3.675072 4.657802 5.304837 4.573300 12 H 4.919118 4.600586 4.923029 6.002056 5.560768 13 H 4.879022 4.045382 5.613739 5.937611 4.766376 14 C 3.675297 4.217175 2.638373 4.572823 5.303710 15 H 4.600846 4.917830 3.718631 5.560300 6.001196 16 H 4.043612 4.875999 2.437659 4.763673 5.934552 17 O 3.492198 3.754844 3.749282 3.976668 4.360152 18 O 4.801478 4.269060 5.493279 5.604049 4.822106 19 S 3.761431 3.465231 4.522589 4.422305 3.991988 11 12 13 14 15 11 C 0.000000 12 H 1.080576 0.000000 13 H 1.080379 1.800697 0.000000 14 C 2.942157 2.700579 4.022020 0.000000 15 H 2.700854 2.084188 3.722826 1.080280 0.000000 16 H 4.022202 3.723406 5.102133 1.080219 1.800957 17 O 4.629647 5.062080 5.232999 4.069508 4.648225 18 O 3.625052 4.104725 3.752047 4.669607 4.730203 19 S 3.971842 4.555029 4.326744 4.368841 4.746456 16 17 18 19 16 H 0.000000 17 O 4.392800 0.000000 18 O 5.430713 2.627539 0.000000 19 S 4.982049 1.406764 1.407143 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): 1.2034600 0.8120568 0.7389794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7782418799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000562 0.000125 0.000446 Rot= 1.000000 -0.000022 0.000043 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121552915356E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195730 0.000037276 0.000152188 2 6 -0.000145102 0.000036167 0.000114952 3 1 -0.000033175 0.000005095 0.000023816 4 6 -0.000314809 0.000048111 0.000242876 5 6 -0.000149650 0.000039413 0.000129362 6 6 -0.000232802 0.000041383 0.000191303 7 6 -0.000319470 0.000056678 0.000255546 8 1 -0.000007330 0.000002484 0.000008319 9 1 -0.000020355 0.000003265 0.000016896 10 1 -0.000034393 0.000004459 0.000024927 11 6 -0.000135700 0.000029158 0.000089015 12 1 -0.000000916 0.000003819 0.000003390 13 1 -0.000015142 0.000002432 0.000009148 14 6 -0.000100529 0.000037509 0.000082302 15 1 -0.000008458 0.000003208 0.000006437 16 1 -0.000005216 0.000002828 0.000005379 17 8 0.000586837 -0.000162098 -0.000512514 18 8 0.000249589 -0.000035141 -0.000101493 19 16 0.000882351 -0.000156045 -0.000741849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882351 RMS 0.000216567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031860 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.98292 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047309 -0.726638 0.864049 2 6 0 -1.707279 0.085803 -0.192203 3 1 0 0.318932 -0.625611 2.568581 4 6 0 -0.175000 -0.013171 1.813538 5 6 0 -1.482817 1.541947 -0.158665 6 6 0 -0.684480 2.124404 0.756486 7 6 0 -0.006682 1.322728 1.768231 8 1 0 -1.990319 2.127449 -0.926358 9 1 0 -0.515618 3.199690 0.773219 10 1 0 0.629293 1.848781 2.478486 11 6 0 -1.220801 -2.054182 0.975559 12 1 0 -1.848877 -2.634493 0.314953 13 1 0 -0.738698 -2.655671 1.732515 14 6 0 -2.470428 -0.456616 -1.155641 15 1 0 -2.665922 -1.515586 -1.241473 16 1 0 -2.948754 0.123963 -1.930875 17 8 0 1.415677 0.697387 -1.685486 18 8 0 2.029265 -1.614976 -0.598385 19 16 0 1.885156 -0.221507 -0.729527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487041 0.000000 3 H 2.186836 3.497653 0.000000 4 C 1.473597 2.525999 1.090479 0.000000 5 C 2.526281 1.473725 3.922051 2.831671 0.000000 6 C 2.876049 2.470227 3.442835 2.438475 1.346885 7 C 2.469890 2.874946 2.131340 1.347223 2.437204 8 H 3.498662 2.188015 5.012642 3.922329 1.090744 9 H 3.963206 3.471079 4.307288 3.394225 2.133540 10 H 3.471338 3.962353 2.495407 2.134458 3.392598 11 C 1.343468 2.485934 2.636155 2.441646 3.779850 12 H 2.141010 2.770788 3.716698 3.452383 4.219120 13 H 2.137906 3.486885 2.436952 2.703170 4.663719 14 C 2.485423 1.343439 4.656063 3.779107 2.442047 15 H 2.770482 2.141124 4.921172 4.218416 3.452640 16 H 3.485773 2.136749 5.611127 4.661882 2.701922 17 O 3.820246 3.515221 4.588056 3.908748 3.383154 18 O 3.520393 4.125457 3.732794 3.638947 4.742809 19 S 3.375499 3.645373 3.673401 3.279455 3.844332 6 7 8 9 10 6 C 0.000000 7 C 1.457986 0.000000 8 H 2.130068 3.441396 0.000000 9 H 1.088593 2.184503 2.492590 0.000000 10 H 2.183404 1.088879 4.304996 2.458397 0.000000 11 C 4.218557 3.675043 4.657841 5.304847 4.573266 12 H 4.919134 4.600576 4.923103 6.002106 5.560750 13 H 4.879005 4.045341 5.613768 5.937615 4.766336 14 C 3.675256 4.217243 2.638270 4.572785 5.303773 15 H 4.600814 4.917917 3.718526 5.560272 6.001292 16 H 4.043589 4.876086 2.437541 4.763651 5.934634 17 O 3.522821 3.787125 3.771228 4.004578 4.391215 18 O 4.814879 4.286731 5.501851 5.615936 4.839904 19 S 3.783459 3.493208 4.536038 4.441457 4.019282 11 12 13 14 15 11 C 0.000000 12 H 1.080574 0.000000 13 H 1.080368 1.800674 0.000000 14 C 2.942073 2.700392 4.021961 0.000000 15 H 2.700684 2.083742 3.722713 1.080279 0.000000 16 H 4.022126 3.723245 5.102072 1.080211 1.800941 17 O 4.647936 5.075479 5.250434 4.088309 4.664102 18 O 3.637736 4.112613 3.765336 4.679697 4.740066 19 S 3.989108 4.566885 4.344124 4.382688 4.759101 16 17 18 19 16 H 0.000000 17 O 4.408774 0.000000 18 O 5.438760 2.627794 0.000000 19 S 4.992922 1.406639 1.407027 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): 1.2017700 0.8040211 0.7330453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3365141024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000557 0.000119 0.000452 Rot= 1.000000 -0.000020 0.000047 -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) = -0.122664210799E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184168 0.000033518 0.000146605 2 6 -0.000129911 0.000032276 0.000106914 3 1 -0.000033610 0.000005173 0.000023199 4 6 -0.000306204 0.000043835 0.000237253 5 6 -0.000121403 0.000034343 0.000112265 6 6 -0.000206665 0.000034493 0.000174253 7 6 -0.000305408 0.000052666 0.000245964 8 1 -0.000003692 0.000001545 0.000006826 9 1 -0.000017353 0.000002677 0.000015019 10 1 -0.000033887 0.000003963 0.000023777 11 6 -0.000125999 0.000026038 0.000083900 12 1 0.000000578 0.000004042 0.000003412 13 1 -0.000014712 0.000002228 0.000008687 14 6 -0.000094639 0.000034328 0.000079659 15 1 -0.000008884 0.000003041 0.000006815 16 1 -0.000004391 0.000002428 0.000005129 17 8 0.000539083 -0.000151829 -0.000480791 18 8 0.000237241 -0.000026855 -0.000102900 19 16 0.000814025 -0.000137910 -0.000695988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814025 RMS 0.000201758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660757 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.28801 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054430 -0.725289 0.869600 2 6 0 -1.712125 0.087033 -0.188152 3 1 0 0.304160 -0.623425 2.580173 4 6 0 -0.186862 -0.011299 1.823004 5 6 0 -1.487251 1.543094 -0.154692 6 6 0 -0.692112 2.125802 0.763055 7 6 0 -0.018401 1.324550 1.777875 8 1 0 -1.992031 2.128353 -0.924362 9 1 0 -0.523188 3.201084 0.779971 10 1 0 0.614520 1.850916 2.490597 11 6 0 -1.225564 -2.053328 0.978824 12 1 0 -1.849845 -2.634158 0.315089 13 1 0 -0.745185 -2.654723 1.736934 14 6 0 -2.474080 -0.455332 -1.152574 15 1 0 -2.670180 -1.514208 -1.238174 16 1 0 -2.950851 0.125178 -1.928807 17 8 0 1.430942 0.693242 -1.699461 18 8 0 2.036221 -1.616344 -0.601334 19 16 0 1.896728 -0.223192 -0.739505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487034 0.000000 3 H 2.186825 3.497682 0.000000 4 C 1.473579 2.526033 1.090462 0.000000 5 C 2.526275 1.473703 3.922046 2.831683 0.000000 6 C 2.875995 2.470182 3.442779 2.438436 1.346869 7 C 2.469850 2.874962 2.131276 1.347185 2.437231 8 H 3.498666 2.187998 5.012638 3.922341 1.090744 9 H 3.963162 3.471044 4.307215 3.394177 2.133529 10 H 3.471290 3.962355 2.495338 2.134417 3.392602 11 C 1.343468 2.485905 2.636095 2.441603 3.779893 12 H 2.141016 2.770758 3.716637 3.452348 4.219194 13 H 2.137900 3.486855 2.436873 2.703114 4.663751 14 C 2.485451 1.343445 4.656208 3.779232 2.441988 15 H 2.770514 2.141118 4.921378 4.218579 3.452585 16 H 3.485798 2.136768 5.611275 4.662011 2.701868 17 O 3.845695 3.539832 4.617197 3.939724 3.409458 18 O 3.536912 4.137912 3.756049 3.660011 4.753566 19 S 3.398624 3.663884 3.703609 3.309486 3.861746 6 7 8 9 10 6 C 0.000000 7 C 1.457995 0.000000 8 H 2.130064 3.441423 0.000000 9 H 1.088601 2.184491 2.492590 0.000000 10 H 2.183403 1.088863 4.305000 2.458368 0.000000 11 C 4.218561 3.675022 4.657901 5.304877 4.573236 12 H 4.919171 4.600576 4.923206 6.002181 5.560739 13 H 4.879004 4.045307 5.613816 5.937638 4.766297 14 C 3.675228 4.217329 2.638158 4.572755 5.303859 15 H 4.600798 4.918030 3.718415 5.560257 6.001420 16 H 4.043578 4.876191 2.437407 4.763635 5.934743 17 O 3.552966 3.819817 3.791710 4.031808 4.423046 18 O 4.827941 4.304761 5.509439 5.627273 4.858309 19 S 3.804938 3.521424 4.548229 4.459874 4.047165 11 12 13 14 15 11 C 0.000000 12 H 1.080572 0.000000 13 H 1.080356 1.800650 0.000000 14 C 2.941979 2.700182 4.021897 0.000000 15 H 2.700490 2.083233 3.722585 1.080278 0.000000 16 H 4.022042 3.723066 5.102006 1.080204 1.800927 17 O 4.666249 5.088572 5.268131 4.107007 4.680258 18 O 3.650629 4.120350 3.779146 4.689843 4.750390 19 S 4.006340 4.578399 4.361742 4.396416 4.772005 16 17 18 19 16 H 0.000000 17 O 4.424410 0.000000 18 O 5.446648 2.628010 0.000000 19 S 5.003481 1.406529 1.406920 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): 1.2000793 0.7961218 0.7271993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8999004555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000552 0.000113 0.000458 Rot= 1.000000 -0.000017 0.000051 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123702708748E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172861 0.000030075 0.000141033 2 6 -0.000115945 0.000028855 0.000099476 3 1 -0.000033949 0.000005332 0.000022278 4 6 -0.000297107 0.000039815 0.000230821 5 6 -0.000096248 0.000029859 0.000097326 6 6 -0.000182932 0.000028066 0.000158941 7 6 -0.000291795 0.000049113 0.000236021 8 1 -0.000000384 0.000000547 0.000005790 9 1 -0.000014649 0.000002061 0.000013399 10 1 -0.000033401 0.000003491 0.000022473 11 6 -0.000116526 0.000023260 0.000078846 12 1 0.000002025 0.000004337 0.000003546 13 1 -0.000014259 0.000002057 0.000008167 14 6 -0.000088917 0.000031408 0.000076945 15 1 -0.000009164 0.000003002 0.000007097 16 1 -0.000003635 0.000002033 0.000004930 17 8 0.000497242 -0.000142663 -0.000451915 18 8 0.000226036 -0.000019829 -0.000103378 19 16 0.000746469 -0.000120819 -0.000651795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746469 RMS 0.000187805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553310 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.59311 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061595 -0.723985 0.875274 2 6 0 -1.716761 0.088203 -0.184141 3 1 0 0.288520 -0.621203 2.592478 4 6 0 -0.199137 -0.009442 1.832864 5 6 0 -1.491022 1.544118 -0.151065 6 6 0 -0.699321 2.127093 0.769461 7 6 0 -0.030342 1.326332 1.787803 8 1 0 -1.992561 2.129079 -0.923077 9 1 0 -0.530045 3.202328 0.786357 10 1 0 0.599235 1.853032 2.503214 11 6 0 -1.230259 -2.052535 0.982114 12 1 0 -1.850439 -2.633913 0.315024 13 1 0 -0.751801 -2.653822 1.741507 14 6 0 -2.477739 -0.454068 -1.149397 15 1 0 -2.674835 -1.512798 -1.234503 16 1 0 -2.952768 0.126359 -1.926750 17 8 0 1.446022 0.689096 -1.713552 18 8 0 2.043315 -1.617546 -0.604494 19 16 0 1.908051 -0.224768 -0.749480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487028 0.000000 3 H 2.186816 3.497716 0.000000 4 C 1.473562 2.526070 1.090447 0.000000 5 C 2.526276 1.473683 3.922041 2.831693 0.000000 6 C 2.875950 2.470145 3.442724 2.438399 1.346855 7 C 2.469817 2.874985 2.131213 1.347150 2.437257 8 H 3.498677 2.187983 5.012635 3.922353 1.090745 9 H 3.963129 3.471015 4.307146 3.394134 2.133518 10 H 3.471248 3.962365 2.495265 2.134379 3.392609 11 C 1.343468 2.485879 2.636034 2.441561 3.779948 12 H 2.141023 2.770731 3.716577 3.452316 4.219284 13 H 2.137897 3.486828 2.436793 2.703060 4.663794 14 C 2.485480 1.343452 4.656366 3.779365 2.441930 15 H 2.770546 2.141114 4.921605 4.218755 3.452533 16 H 3.485823 2.136786 5.611436 4.662148 2.701814 17 O 3.871300 3.564179 4.647428 3.971344 3.434917 18 O 3.553679 4.150234 3.780560 3.681754 4.763743 19 S 3.421673 3.681959 3.734799 3.339927 3.878241 6 7 8 9 10 6 C 0.000000 7 C 1.458002 0.000000 8 H 2.130062 3.441450 0.000000 9 H 1.088610 2.184481 2.492586 0.000000 10 H 2.183404 1.088849 4.305006 2.458346 0.000000 11 C 4.218579 3.675008 4.657978 5.304924 4.573210 12 H 4.919224 4.600584 4.923331 6.002275 5.560733 13 H 4.879014 4.045278 5.613879 5.937675 4.766259 14 C 3.675212 4.217430 2.638042 4.572733 5.303964 15 H 4.600797 4.918164 3.718299 5.560253 6.001572 16 H 4.043577 4.876311 2.437261 4.763625 5.934871 17 O 3.582693 3.852948 3.810808 4.058414 4.455660 18 O 4.840674 4.323142 5.516066 5.638070 4.877308 19 S 3.825810 3.549801 4.559113 4.477510 4.075569 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 H 1.080345 1.800626 0.000000 14 C 2.941877 2.699955 4.021828 0.000000 15 H 2.700278 2.082681 3.722449 1.080277 0.000000 16 H 4.021953 3.722873 5.101938 1.080198 1.800914 17 O 4.684617 5.101389 5.286110 4.125651 4.696732 18 O 3.663718 4.127934 3.793450 4.700056 4.761178 19 S 4.023449 4.589488 4.379512 4.409951 4.785093 16 17 18 19 16 H 0.000000 17 O 4.439762 0.000000 18 O 5.454394 2.628186 0.000000 19 S 5.013663 1.406433 1.406822 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): 1.1983944 0.7883657 0.7214461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4686089959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000546 0.000108 0.000464 Rot= 1.000000 -0.000015 0.000054 -0.000002 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) = -0.124673350788E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161769 0.000026922 0.000135428 2 6 -0.000103119 0.000025866 0.000092559 3 1 -0.000034181 0.000005570 0.000021072 4 6 -0.000287467 0.000036032 0.000223553 5 6 -0.000073961 0.000025884 0.000084330 6 6 -0.000161376 0.000022074 0.000145163 7 6 -0.000278498 0.000045979 0.000225647 8 1 0.000002604 -0.000000502 0.000005172 9 1 -0.000012224 0.000001420 0.000012007 10 1 -0.000032913 0.000003037 0.000021021 11 6 -0.000107280 0.000020809 0.000073841 12 1 0.000003413 0.000004697 0.000003786 13 1 -0.000013778 0.000001911 0.000007587 14 6 -0.000083345 0.000028738 0.000074147 15 1 -0.000009315 0.000003085 0.000007291 16 1 -0.000002946 0.000001646 0.000004770 17 8 0.000460478 -0.000134552 -0.000425240 18 8 0.000215845 -0.000013979 -0.000103063 19 16 0.000679830 -0.000104636 -0.000609070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679830 RMS 0.000174596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749243 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.89820 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068791 -0.722728 0.881061 2 6 0 -1.721183 0.089312 -0.180171 3 1 0 0.272043 -0.618946 2.605454 4 6 0 -0.211804 -0.007601 1.843094 5 6 0 -1.494138 1.545021 -0.147766 6 6 0 -0.706110 2.128278 0.775712 7 6 0 -0.042491 1.328074 1.797999 8 1 0 -1.991936 2.129631 -0.922465 9 1 0 -0.536197 3.203425 0.792397 10 1 0 0.583457 1.855130 2.516307 11 6 0 -1.234865 -2.051803 0.985418 12 1 0 -1.850643 -2.633756 0.314762 13 1 0 -0.758515 -2.652969 1.746215 14 6 0 -2.481396 -0.452821 -1.146115 15 1 0 -2.679869 -1.511353 -1.230477 16 1 0 -2.954507 0.127511 -1.924701 17 8 0 1.460976 0.684943 -1.727790 18 8 0 2.050567 -1.618583 -0.607860 19 16 0 1.919058 -0.226235 -0.759421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487023 0.000000 3 H 2.186810 3.497754 0.000000 4 C 1.473547 2.526107 1.090433 0.000000 5 C 2.526281 1.473665 3.922037 2.831702 0.000000 6 C 2.875913 2.470115 3.442671 2.438365 1.346843 7 C 2.469789 2.875012 2.131151 1.347119 2.437282 8 H 3.498693 2.187969 5.012633 3.922365 1.090747 9 H 3.963104 3.470991 4.307081 3.394095 2.133508 10 H 3.471210 3.962381 2.495191 2.134343 3.392617 11 C 1.343470 2.485855 2.635975 2.441521 3.780010 12 H 2.141031 2.770707 3.716520 3.452287 4.219385 13 H 2.137894 3.486803 2.436717 2.703008 4.663843 14 C 2.485508 1.343459 4.656533 3.779503 2.441875 15 H 2.770577 2.141110 4.921843 4.218940 3.452484 16 H 3.485848 2.136805 5.611607 4.662291 2.701761 17 O 3.897097 3.588319 4.678749 4.003626 3.459611 18 O 3.570691 4.162441 3.806285 3.704154 4.773365 19 S 3.444551 3.699521 3.766864 3.370677 3.893762 6 7 8 9 10 6 C 0.000000 7 C 1.458008 0.000000 8 H 2.130060 3.441475 0.000000 9 H 1.088618 2.184473 2.492581 0.000000 10 H 2.183406 1.088836 4.305014 2.458331 0.000000 11 C 4.218606 3.674999 4.658064 5.304980 4.573187 12 H 4.919288 4.600598 4.923469 6.002381 5.560731 13 H 4.879031 4.045254 5.613950 5.937722 4.766223 14 C 3.675205 4.217541 2.637924 4.572719 5.304082 15 H 4.600808 4.918311 3.718183 5.560259 6.001740 16 H 4.043586 4.876442 2.437110 4.763622 5.935015 17 O 3.612063 3.886543 3.828612 4.084457 4.489068 18 O 4.853092 4.341870 5.521767 5.648347 4.896887 19 S 3.846021 3.578261 4.568650 4.494328 4.104425 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 H 1.080334 1.800603 0.000000 14 C 2.941771 2.699721 4.021759 0.000000 15 H 2.700058 2.082106 3.722309 1.080278 0.000000 16 H 4.021861 3.722674 5.101870 1.080192 1.800902 17 O 4.703067 5.113961 5.304386 4.144291 4.713558 18 O 3.676993 4.135365 3.808223 4.710351 4.772438 19 S 4.040346 4.600073 4.397346 4.423220 4.798286 16 17 18 19 16 H 0.000000 17 O 4.454884 0.000000 18 O 5.462021 2.628325 0.000000 19 S 5.023410 1.406351 1.406733 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): 1.1967232 0.7807579 0.7157897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0428146145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000539 0.000103 0.000469 Rot= 1.000000 -0.000014 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580318973E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150893 0.000024034 0.000129788 2 6 -0.000091348 0.000023263 0.000086082 3 1 -0.000034300 0.000005872 0.000019604 4 6 -0.000277291 0.000032476 0.000215493 5 6 -0.000054318 0.000022374 0.000073088 6 6 -0.000141814 0.000016489 0.000132747 7 6 -0.000265426 0.000043220 0.000214827 8 1 0.000005284 -0.000001592 0.000004907 9 1 -0.000010051 0.000000757 0.000010819 10 1 -0.000032407 0.000002608 0.000019430 11 6 -0.000098261 0.000018667 0.000068878 12 1 0.000004740 0.000005112 0.000004115 13 1 -0.000013270 0.000001791 0.000006962 14 6 -0.000077933 0.000026307 0.000071268 15 1 -0.000009340 0.000003278 0.000007400 16 1 -0.000002321 0.000001269 0.000004646 17 8 0.000428038 -0.000127439 -0.000400229 18 8 0.000206534 -0.000009215 -0.000102081 19 16 0.000614376 -0.000089270 -0.000567746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614376 RMS 0.000162063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008284111 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.20330 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076000 -0.721517 0.886950 2 6 0 -1.725388 0.090364 -0.176240 3 1 0 0.254763 -0.616657 2.619057 4 6 0 -0.224840 -0.005775 1.853666 5 6 0 -1.496613 1.545807 -0.144776 6 6 0 -0.712485 2.129359 0.781814 7 6 0 -0.054832 1.329778 1.808443 8 1 0 -1.990187 2.130010 -0.922483 9 1 0 -0.541660 3.204376 0.798109 10 1 0 0.567207 1.857211 2.529843 11 6 0 -1.239361 -2.051130 0.988728 12 1 0 -1.850439 -2.633683 0.314306 13 1 0 -0.765296 -2.652163 1.751041 14 6 0 -2.485046 -0.451586 -1.142732 15 1 0 -2.685261 -1.509869 -1.226115 16 1 0 -2.956071 0.128637 -1.922655 17 8 0 1.475859 0.680779 -1.742199 18 8 0 2.057999 -1.619458 -0.611423 19 16 0 1.929683 -0.227594 -0.769302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487019 0.000000 3 H 2.186806 3.497793 0.000000 4 C 1.473533 2.526144 1.090421 0.000000 5 C 2.526288 1.473650 3.922033 2.831710 0.000000 6 C 2.875881 2.470089 3.442620 2.438332 1.346833 7 C 2.469766 2.875042 2.131092 1.347089 2.437307 8 H 3.498713 2.187957 5.012633 3.922376 1.090751 9 H 3.963085 3.470971 4.307021 3.394060 2.133499 10 H 3.471177 3.962401 2.495116 2.134308 3.392626 11 C 1.343471 2.485833 2.635923 2.441484 3.780075 12 H 2.141041 2.770687 3.716469 3.452260 4.219489 13 H 2.137893 3.486781 2.436649 2.702960 4.663893 14 C 2.485534 1.343465 4.656700 3.779640 2.441822 15 H 2.770607 2.141107 4.922084 4.219126 3.452439 16 H 3.485873 2.136823 5.611779 4.662434 2.701712 17 O 3.923117 3.612312 4.711154 4.036580 3.483621 18 O 3.587948 4.174552 3.833180 3.727196 4.782460 19 S 3.467169 3.716499 3.799698 3.401637 3.908259 6 7 8 9 10 6 C 0.000000 7 C 1.458014 0.000000 8 H 2.130059 3.441500 0.000000 9 H 1.088626 2.184466 2.492575 0.000000 10 H 2.183411 1.088824 4.305025 2.458321 0.000000 11 C 4.218637 3.674994 4.658154 5.305041 4.573166 12 H 4.919357 4.600617 4.923611 6.002491 5.560733 13 H 4.879052 4.045233 5.614025 5.937772 4.766189 14 C 3.675205 4.217657 2.637809 4.572710 5.304206 15 H 4.600826 4.918464 3.718070 5.560271 6.001916 16 H 4.043603 4.876579 2.436960 4.763624 5.935167 17 O 3.641136 3.920622 3.845215 4.109998 4.523272 18 O 4.865215 4.360941 5.526579 5.658125 4.917037 19 S 3.865520 3.606727 4.576806 4.510292 4.133657 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 H 1.080324 1.800579 0.000000 14 C 2.941665 2.699487 4.021692 0.000000 15 H 2.699837 2.081533 3.722171 1.080278 0.000000 16 H 4.021769 3.722476 5.101803 1.080187 1.800891 17 O 4.721622 5.126317 5.322970 4.162977 4.730772 18 O 3.690448 4.142645 3.823442 4.720749 4.784179 19 S 4.056944 4.610075 4.415153 4.436154 4.811509 16 17 18 19 16 H 0.000000 17 O 4.469835 0.000000 18 O 5.469558 2.628428 0.000000 19 S 5.032666 1.406282 1.406654 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): 1.1950742 0.7733029 0.7102330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6226770620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000532 0.000098 0.000473 Rot= 1.000000 -0.000012 0.000061 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427248549E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140239 0.000021389 0.000124113 2 6 -0.000080569 0.000021016 0.000080009 3 1 -0.000034308 0.000006233 0.000017902 4 6 -0.000266663 0.000029140 0.000206745 5 6 -0.000037105 0.000019270 0.000063401 6 6 -0.000124073 0.000011287 0.000121529 7 6 -0.000252536 0.000040811 0.000203589 8 1 0.000007677 -0.000002709 0.000004974 9 1 -0.000008108 0.000000078 0.000009809 10 1 -0.000031877 0.000002194 0.000017714 11 6 -0.000089477 0.000016820 0.000063957 12 1 0.000006004 0.000005580 0.000004525 13 1 -0.000012740 0.000001692 0.000006299 14 6 -0.000072671 0.000024097 0.000068307 15 1 -0.000009255 0.000003566 0.000007437 16 1 -0.000001759 0.000000902 0.000004551 17 8 0.000399259 -0.000121266 -0.000376398 18 8 0.000197979 -0.000005418 -0.000100528 19 16 0.000550462 -0.000074683 -0.000527935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550462 RMS 0.000150171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010188456 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.50839 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083210 -0.720350 0.892927 2 6 0 -1.729374 0.091361 -0.172349 3 1 0 0.236711 -0.614334 2.633241 4 6 0 -0.238224 -0.003964 1.864552 5 6 0 -1.498459 1.546477 -0.142078 6 6 0 -0.718450 2.130338 0.787774 7 6 0 -0.067353 1.331445 1.819114 8 1 0 -1.987347 2.130221 -0.923089 9 1 0 -0.546446 3.205184 0.803515 10 1 0 0.550506 1.859280 2.543789 11 6 0 -1.243724 -2.050513 0.992034 12 1 0 -1.849812 -2.633690 0.313658 13 1 0 -0.772112 -2.651404 1.755965 14 6 0 -2.488682 -0.450361 -1.139254 15 1 0 -2.690993 -1.508340 -1.221434 16 1 0 -2.957464 0.129744 -1.920609 17 8 0 1.490723 0.676598 -1.756800 18 8 0 2.065633 -1.620176 -0.615181 19 16 0 1.939863 -0.228849 -0.779094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487016 0.000000 3 H 2.186806 3.497832 0.000000 4 C 1.473521 2.526179 1.090411 0.000000 5 C 2.526297 1.473636 3.922029 2.831718 0.000000 6 C 2.875853 2.470067 3.442572 2.438301 1.346823 7 C 2.469747 2.875074 2.131036 1.347063 2.437330 8 H 3.498733 2.187947 5.012634 3.922387 1.090755 9 H 3.963070 3.470954 4.306965 3.394028 2.133490 10 H 3.471147 3.962424 2.495042 2.134276 3.392638 11 C 1.343473 2.485813 2.635879 2.441451 3.780138 12 H 2.141051 2.770669 3.716429 3.452238 4.219590 13 H 2.137893 3.486761 2.436594 2.702918 4.663942 14 C 2.485560 1.343471 4.656862 3.779772 2.441774 15 H 2.770635 2.141105 4.922318 4.219305 3.452398 16 H 3.485897 2.136842 5.611947 4.662574 2.701666 17 O 3.949386 3.636208 4.744629 4.070210 3.507025 18 O 3.605453 4.186591 3.861207 3.750864 4.791062 19 S 3.489441 3.732824 3.833191 3.432710 3.921688 6 7 8 9 10 6 C 0.000000 7 C 1.458019 0.000000 8 H 2.130059 3.441526 0.000000 9 H 1.088635 2.184461 2.492569 0.000000 10 H 2.183418 1.088813 4.305039 2.458316 0.000000 11 C 4.218667 3.674990 4.658241 5.305100 4.573149 12 H 4.919424 4.600636 4.923749 6.002597 5.560737 13 H 4.879071 4.045214 5.614095 5.937820 4.766157 14 C 3.675209 4.217772 2.637700 4.572705 5.304329 15 H 4.600850 4.918617 3.717963 5.560288 6.002090 16 H 4.043625 4.876716 2.436818 4.763632 5.935319 17 O 3.669967 3.955197 3.860707 4.135095 4.558268 18 O 4.877064 4.380353 5.530546 5.667429 4.937744 19 S 3.884258 3.635123 4.583549 4.525369 4.163190 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 H 1.080314 1.800556 0.000000 14 C 2.941563 2.699265 4.021628 0.000000 15 H 2.699626 2.080986 3.722043 1.080279 0.000000 16 H 4.021681 3.722285 5.101739 1.080183 1.800880 17 O 4.740298 5.138480 5.341866 4.181753 4.748401 18 O 3.704076 4.149779 3.839083 4.731269 4.796409 19 S 4.073154 4.619416 4.432844 4.448684 4.824685 16 17 18 19 16 H 0.000000 17 O 4.484668 0.000000 18 O 5.477031 2.628495 0.000000 19 S 5.041375 1.406226 1.406583 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): 1.1934564 0.7660044 0.7047785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2083622892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000523 0.000093 0.000477 Rot= 1.000000 -0.000011 0.000063 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127217414592E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129842 0.000018963 0.000118440 2 6 -0.000070710 0.000019087 0.000074285 3 1 -0.000034218 0.000006644 0.000016000 4 6 -0.000255671 0.000026015 0.000197417 5 6 -0.000022107 0.000016531 0.000055091 6 6 -0.000107996 0.000006447 0.000111386 7 6 -0.000239851 0.000038722 0.000192018 8 1 0.000009794 -0.000003842 0.000005317 9 1 -0.000006378 -0.000000612 0.000008960 10 1 -0.000031321 0.000001803 0.000015894 11 6 -0.000080951 0.000015262 0.000059093 12 1 0.000007205 0.000006094 0.000005007 13 1 -0.000012187 0.000001612 0.000005603 14 6 -0.000067572 0.000022090 0.000065291 15 1 -0.000009076 0.000003939 0.000007410 16 1 -0.000001253 0.000000550 0.000004477 17 8 0.000373545 -0.000115991 -0.000353344 18 8 0.000190037 -0.000002448 -0.000098503 19 16 0.000488551 -0.000060866 -0.000489841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489841 RMS 0.000138917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012501124 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.81349 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090403 -0.719226 0.898983 2 6 0 -1.733142 0.092305 -0.168497 3 1 0 0.217918 -0.611975 2.647961 4 6 0 -0.251936 -0.002164 1.875727 5 6 0 -1.499693 1.547034 -0.139653 6 6 0 -0.724009 2.131217 0.793597 7 6 0 -0.080039 1.333078 1.829991 8 1 0 -1.983450 2.130263 -0.924242 9 1 0 -0.550570 3.205851 0.808631 10 1 0 0.533376 1.861340 2.558109 11 6 0 -1.247932 -2.049951 0.995325 12 1 0 -1.848742 -2.633773 0.312820 13 1 0 -0.778928 -2.650690 1.760967 14 6 0 -2.492296 -0.449139 -1.135685 15 1 0 -2.697043 -1.506760 -1.216453 16 1 0 -2.958689 0.130837 -1.918560 17 8 0 1.505613 0.672395 -1.771603 18 8 0 2.073494 -1.620742 -0.619128 19 16 0 1.949539 -0.230002 -0.788772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487014 0.000000 3 H 2.186809 3.497868 0.000000 4 C 1.473510 2.526212 1.090403 0.000000 5 C 2.526305 1.473623 3.922027 2.831725 0.000000 6 C 2.875826 2.470048 3.442527 2.438273 1.346815 7 C 2.469730 2.875104 2.130982 1.347039 2.437353 8 H 3.498753 2.187939 5.012636 3.922398 1.090760 9 H 3.963056 3.470940 4.306913 3.394000 2.133483 10 H 3.471121 3.962445 2.494969 2.134246 3.392651 11 C 1.343475 2.485794 2.635849 2.441423 3.780193 12 H 2.141064 2.770655 3.716401 3.452221 4.219681 13 H 2.137893 3.486743 2.436559 2.702883 4.663984 14 C 2.485583 1.343476 4.657011 3.779894 2.441730 15 H 2.770663 2.141104 4.922534 4.219471 3.452362 16 H 3.485921 2.136860 5.612104 4.662704 2.701628 17 O 3.975920 3.660052 4.779154 4.104513 3.529889 18 O 3.623208 4.198580 3.890327 3.775145 4.799204 19 S 3.511283 3.748435 3.867241 3.463807 3.934007 6 7 8 9 10 6 C 0.000000 7 C 1.458024 0.000000 8 H 2.130062 3.441551 0.000000 9 H 1.088644 2.184457 2.492565 0.000000 10 H 2.183427 1.088804 4.305055 2.458318 0.000000 11 C 4.218691 3.674987 4.658317 5.305151 4.573133 12 H 4.919482 4.600655 4.923871 6.002690 5.560741 13 H 4.879084 4.045197 5.614154 5.937859 4.766129 14 C 3.675215 4.217881 2.637602 4.572703 5.304443 15 H 4.600874 4.918762 3.717868 5.560307 6.002252 16 H 4.043651 4.876848 2.436691 4.763645 5.935463 17 O 3.698599 3.990273 3.875172 4.159795 4.594044 18 O 4.888662 4.400107 5.533708 5.676285 4.959001 19 S 3.902193 3.663377 4.588857 4.539530 4.192951 11 12 13 14 15 11 C 0.000000 12 H 1.080571 0.000000 13 H 1.080305 1.800533 0.000000 14 C 2.941470 2.699065 4.021573 0.000000 15 H 2.699434 2.080492 3.721931 1.080281 0.000000 16 H 4.021598 3.722110 5.101683 1.080179 1.800871 17 O 4.759104 5.150462 5.361070 4.200656 4.766469 18 O 3.717869 4.156765 3.855120 4.741933 4.809138 19 S 4.088893 4.628019 4.450329 4.460748 4.837742 16 17 18 19 16 H 0.000000 17 O 4.499430 0.000000 18 O 5.484470 2.628529 0.000000 19 S 5.049488 1.406182 1.406522 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): 1.1918793 0.7588660 0.6994286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8000653078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000514 0.000089 0.000481 Rot= 1.000000 -0.000010 0.000066 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) = -0.127953880089E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119739 0.000016729 0.000112808 2 6 -0.000061723 0.000017446 0.000068890 3 1 -0.000034040 0.000007101 0.000013929 4 6 -0.000244455 0.000023104 0.000187659 5 6 -0.000009121 0.000014121 0.000047998 6 6 -0.000093458 0.000001952 0.000102215 7 6 -0.000227403 0.000036930 0.000180204 8 1 0.000011656 -0.000004983 0.000005893 9 1 -0.000004843 -0.000001310 0.000008249 10 1 -0.000030743 0.000001433 0.000013994 11 6 -0.000072703 0.000013975 0.000054299 12 1 0.000008347 0.000006653 0.000005555 13 1 -0.000011620 0.000001548 0.000004888 14 6 -0.000062644 0.000020272 0.000062236 15 1 -0.000008808 0.000004383 0.000007326 16 1 -0.000000800 0.000000211 0.000004420 17 8 0.000350385 -0.000111554 -0.000330742 18 8 0.000182589 -0.000000135 -0.000096081 19 16 0.000429127 -0.000047875 -0.000453739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453739 RMS 0.000128314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015258811 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.11858 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097568 -0.718143 0.905105 2 6 0 -1.736689 0.093201 -0.164686 3 1 0 0.198412 -0.609576 2.663175 4 6 0 -0.265958 -0.000374 1.887163 5 6 0 -1.500326 1.547479 -0.137485 6 6 0 -0.729169 2.131999 0.799290 7 6 0 -0.092877 1.334681 1.841053 8 1 0 -1.978527 2.130138 -0.925901 9 1 0 -0.554044 3.206380 0.813475 10 1 0 0.515837 1.863396 2.572766 11 6 0 -1.251961 -2.049440 0.998592 12 1 0 -1.847209 -2.633927 0.311793 13 1 0 -0.785710 -2.650019 1.766026 14 6 0 -2.495884 -0.447916 -1.132031 15 1 0 -2.703392 -1.505123 -1.211190 16 1 0 -2.959750 0.131922 -1.916504 17 8 0 1.520566 0.668165 -1.786612 18 8 0 2.081601 -1.621163 -0.623261 19 16 0 1.958658 -0.231058 -0.798316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487013 0.000000 3 H 2.186815 3.497900 0.000000 4 C 1.473501 2.526240 1.090395 0.000000 5 C 2.526311 1.473612 3.922026 2.831732 0.000000 6 C 2.875799 2.470029 3.442486 2.438246 1.346808 7 C 2.469714 2.875131 2.130932 1.347017 2.437377 8 H 3.498768 2.187933 5.012640 3.922410 1.090765 9 H 3.963041 3.470927 4.306867 3.393975 2.133477 10 H 3.471096 3.962462 2.494899 2.134219 3.392665 11 C 1.343477 2.485777 2.635835 2.441400 3.780236 12 H 2.141077 2.770644 3.716390 3.452209 4.219755 13 H 2.137893 3.486727 2.436551 2.702858 4.664014 14 C 2.485605 1.343481 4.657140 3.779999 2.441692 15 H 2.770689 2.141104 4.922720 4.219615 3.452331 16 H 3.485945 2.136877 5.612242 4.662821 2.701598 17 O 4.002726 3.683875 4.814698 4.139472 3.552267 18 O 3.641217 4.210543 3.920505 3.800029 4.806919 19 S 3.532621 3.763272 3.901750 3.494843 3.945181 6 7 8 9 10 6 C 0.000000 7 C 1.458030 0.000000 8 H 2.130066 3.441578 0.000000 9 H 1.088653 2.184456 2.492564 0.000000 10 H 2.183439 1.088796 4.305076 2.458325 0.000000 11 C 4.218704 3.674982 4.658374 5.305186 4.573119 12 H 4.919523 4.600670 4.923966 6.002761 5.560746 13 H 4.879085 4.045181 5.614196 5.937881 4.766106 14 C 3.675220 4.217976 2.637520 4.572703 5.304540 15 H 4.600896 4.918889 3.717787 5.560326 6.002390 16 H 4.043678 4.876969 2.436588 4.763664 5.935592 17 O 3.727064 4.025840 3.888681 4.184135 4.630576 18 O 4.900031 4.420204 5.536108 5.684717 4.980799 19 S 3.919285 3.691422 4.592706 4.552748 4.222874 11 12 13 14 15 11 C 0.000000 12 H 1.080573 0.000000 13 H 1.080297 1.800509 0.000000 14 C 2.941390 2.698897 4.021528 0.000000 15 H 2.699272 2.080078 3.721842 1.080283 0.000000 16 H 4.021525 3.721958 5.101635 1.080177 1.800862 17 O 4.778038 5.162269 5.380566 4.219714 4.784988 18 O 3.731817 4.163600 3.871525 4.752759 4.822373 19 S 4.104079 4.635811 4.467525 4.472285 4.850610 16 17 18 19 16 H 0.000000 17 O 4.514162 0.000000 18 O 5.491903 2.628530 0.000000 19 S 5.056958 1.406149 1.406468 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): 1.1903526 0.7518911 0.6941855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3980201276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000504 0.000085 0.000484 Rot= 1.000000 -0.000009 0.000068 0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128639598505E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109978 0.000014675 0.000107271 2 6 -0.000053548 0.000016066 0.000063807 3 1 -0.000033792 0.000007599 0.000011719 4 6 -0.000233155 0.000020396 0.000177610 5 6 0.000002049 0.000012001 0.000041968 6 6 -0.000080346 -0.000002216 0.000093929 7 6 -0.000215269 0.000035417 0.000168270 8 1 0.000013282 -0.000006123 0.000006663 9 1 -0.000003482 -0.000002010 0.000007661 10 1 -0.000030150 0.000001086 0.000012034 11 6 -0.000064769 0.000012957 0.000049602 12 1 0.000009433 0.000007254 0.000006160 13 1 -0.000011046 0.000001498 0.000004163 14 6 -0.000057902 0.000018621 0.000059166 15 1 -0.000008470 0.000004888 0.000007197 16 1 -0.000000396 -0.000000115 0.000004377 17 8 0.000329322 -0.000107887 -0.000308348 18 8 0.000175508 0.000001695 -0.000093341 19 16 0.000372707 -0.000035800 -0.000419908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419908 RMS 0.000118387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018508059 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.42367 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104689 -0.717097 0.911282 2 6 0 -1.740014 0.094049 -0.160916 3 1 0 0.178220 -0.607135 2.678838 4 6 0 -0.280272 0.001413 1.898835 5 6 0 -1.500371 1.547815 -0.135557 6 6 0 -0.733933 2.132685 0.804855 7 6 0 -0.105854 1.336258 1.852277 8 1 0 -1.972608 2.129847 -0.928030 9 1 0 -0.556879 3.206772 0.818061 10 1 0 0.497907 1.865454 2.587725 11 6 0 -1.255786 -2.048978 1.001822 12 1 0 -1.845188 -2.634148 0.310575 13 1 0 -0.792423 -2.649389 1.771124 14 6 0 -2.499437 -0.446688 -1.128298 15 1 0 -2.710020 -1.503422 -1.205663 16 1 0 -2.960648 0.133004 -1.914441 17 8 0 1.535608 0.663908 -1.801817 18 8 0 2.089973 -1.621446 -0.627574 19 16 0 1.967172 -0.232023 -0.807709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487012 0.000000 3 H 2.186825 3.497925 0.000000 4 C 1.473492 2.526262 1.090390 0.000000 5 C 2.526314 1.473603 3.922027 2.831740 0.000000 6 C 2.875768 2.470009 3.442448 2.438221 1.346802 7 C 2.469698 2.875153 2.130886 1.346997 2.437400 8 H 3.498777 2.187929 5.012646 3.922422 1.090771 9 H 3.963021 3.470914 4.306825 3.393952 2.133472 10 H 3.471073 3.962473 2.494834 2.134194 3.392680 11 C 1.343478 2.485759 2.635843 2.441385 3.780260 12 H 2.141091 2.770636 3.716401 3.452204 4.219803 13 H 2.137894 3.486712 2.436575 2.702843 4.664027 14 C 2.485625 1.343484 4.657239 3.780083 2.441661 15 H 2.770713 2.141103 4.922866 4.219729 3.452307 16 H 3.485968 2.136894 5.612354 4.662918 2.701578 17 O 4.029795 3.707693 4.851218 4.175062 3.574196 18 O 3.659479 4.222498 3.951706 3.825503 4.814235 19 S 3.553387 3.777286 3.936632 3.525745 3.955182 6 7 8 9 10 6 C 0.000000 7 C 1.458037 0.000000 8 H 2.130074 3.441607 0.000000 9 H 1.088662 2.184456 2.492566 0.000000 10 H 2.183454 1.088789 4.305100 2.458337 0.000000 11 C 4.218700 3.674974 4.658404 5.305199 4.573107 12 H 4.919542 4.600679 4.924025 6.002801 5.560749 13 H 4.879070 4.045163 5.614211 5.937881 4.766089 14 C 3.675221 4.218052 2.637458 4.572703 5.304612 15 H 4.600910 4.918990 3.717727 5.560341 6.002493 16 H 4.043705 4.877072 2.436516 4.763687 5.935697 17 O 3.755377 4.061878 3.901289 4.208137 4.667828 18 O 4.911190 4.440645 5.537782 5.692747 5.003128 19 S 3.935502 3.719202 4.595081 4.565005 4.252896 11 12 13 14 15 11 C 0.000000 12 H 1.080574 0.000000 13 H 1.080289 1.800486 0.000000 14 C 2.941328 2.698773 4.021497 0.000000 15 H 2.699151 2.079772 3.721785 1.080285 0.000000 16 H 4.021466 3.721838 5.101598 1.080176 1.800853 17 O 4.797084 5.173892 5.400331 4.238943 4.803964 18 O 3.745906 4.170273 3.888267 4.763766 4.836119 19 S 4.118638 4.642721 4.484351 4.483242 4.863224 16 17 18 19 16 H 0.000000 17 O 4.528892 0.000000 18 O 5.499354 2.628500 0.000000 19 S 5.063745 1.406127 1.406423 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): 1.1888863 0.7450827 0.6890513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0025086865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 0.000070 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129277470696E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100598 0.000012776 0.000101875 2 6 -0.000046134 0.000014918 0.000059013 3 1 -0.000033493 0.000008133 0.000009398 4 6 -0.000221901 0.000017885 0.000167412 5 6 0.000011586 0.000010141 0.000036859 6 6 -0.000068554 -0.000006079 0.000086466 7 6 -0.000203528 0.000034173 0.000156328 8 1 0.000014696 -0.000007257 0.000007597 9 1 -0.000002285 -0.000002712 0.000007186 10 1 -0.000029555 0.000000763 0.000010034 11 6 -0.000057182 0.000012197 0.000045032 12 1 0.000010465 0.000007898 0.000006823 13 1 -0.000010470 0.000001461 0.000003436 14 6 -0.000053359 0.000017123 0.000056115 15 1 -0.000008072 0.000005441 0.000007031 16 1 -0.000000037 -0.000000425 0.000004344 17 8 0.000309953 -0.000104895 -0.000286002 18 8 0.000168685 0.000003241 -0.000090344 19 16 0.000319785 -0.000024782 -0.000388602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388602 RMS 0.000109159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022291829 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.72876 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111753 -0.716087 0.917503 2 6 0 -1.743115 0.094854 -0.157189 3 1 0 0.157365 -0.604643 2.694911 4 6 0 -0.294863 0.003199 1.910719 5 6 0 -1.499841 1.548042 -0.133857 6 6 0 -0.738306 2.133278 0.810295 7 6 0 -0.118960 1.337813 1.863643 8 1 0 -1.965721 2.129387 -0.930594 9 1 0 -0.559088 3.207029 0.822403 10 1 0 0.479602 1.867524 2.602952 11 6 0 -1.259381 -2.048559 1.005005 12 1 0 -1.842657 -2.634430 0.309167 13 1 0 -0.799032 -2.648796 1.776242 14 6 0 -2.502951 -0.445450 -1.124492 15 1 0 -2.716908 -1.501650 -1.199888 16 1 0 -2.961387 0.134089 -1.912370 17 8 0 1.550751 0.659625 -1.817198 18 8 0 2.098623 -1.621600 -0.632060 19 16 0 1.975047 -0.232907 -0.816939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487012 0.000000 3 H 2.186838 3.497941 0.000000 4 C 1.473486 2.526277 1.090385 0.000000 5 C 2.526311 1.473595 3.922029 2.831749 0.000000 6 C 2.875732 2.469987 3.442414 2.438198 1.346797 7 C 2.469681 2.875167 2.130844 1.346979 2.437424 8 H 3.498777 2.187929 5.012654 3.922435 1.090777 9 H 3.962994 3.470901 4.306789 3.393932 2.133469 10 H 3.471051 3.962475 2.494775 2.134172 3.392697 11 C 1.343478 2.485742 2.635877 2.441378 3.780260 12 H 2.141106 2.770630 3.716436 3.452205 4.219818 13 H 2.137894 3.486698 2.436639 2.702841 4.664018 14 C 2.485643 1.343486 4.657302 3.780138 2.441638 15 H 2.770736 2.141103 4.922959 4.219804 3.452289 16 H 3.485989 2.136911 5.612430 4.662991 2.701571 17 O 4.057104 3.731508 4.888663 4.211241 3.595696 18 O 3.677990 4.234462 3.983895 3.851555 4.821180 19 S 3.573525 3.790439 3.971807 3.556453 3.963991 6 7 8 9 10 6 C 0.000000 7 C 1.458045 0.000000 8 H 2.130084 3.441638 0.000000 9 H 1.088672 2.184459 2.492574 0.000000 10 H 2.183471 1.088783 4.305128 2.458355 0.000000 11 C 4.218672 3.674961 4.658400 5.305183 4.573096 12 H 4.919529 4.600678 4.924033 6.002800 5.560749 13 H 4.879034 4.045144 5.614192 5.937850 4.766078 14 C 3.675216 4.218103 2.637422 4.572702 5.304650 15 H 4.600914 4.919055 3.717692 5.560352 6.002550 16 H 4.043730 4.877152 2.436483 4.763716 5.935768 17 O 3.783537 4.098349 3.913034 4.231805 4.705752 18 O 4.922160 4.461427 5.538764 5.700398 5.025984 19 S 3.950823 3.746672 4.595976 4.576291 4.282968 11 12 13 14 15 11 C 0.000000 12 H 1.080576 0.000000 13 H 1.080283 1.800463 0.000000 14 C 2.941290 2.698704 4.021484 0.000000 15 H 2.699083 2.079604 3.721766 1.080288 0.000000 16 H 4.021424 3.721758 5.101576 1.080175 1.800845 17 O 4.816216 5.185310 5.420326 4.258348 4.823390 18 O 3.760115 4.176771 3.905311 4.774966 4.850376 19 S 4.132505 4.648687 4.500736 4.493576 4.875531 16 17 18 19 16 H 0.000000 17 O 4.543637 0.000000 18 O 5.506845 2.628441 0.000000 19 S 5.069816 1.406114 1.406385 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): 1.1874902 0.7384439 0.6840277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6138546539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000482 0.000078 0.000487 Rot= 1.000000 -0.000007 0.000072 0.000012 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) = -0.129870361705E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091639 0.000011013 0.000096673 2 6 -0.000039444 0.000013979 0.000054502 3 1 -0.000033155 0.000008702 0.000006990 4 6 -0.000210832 0.000015565 0.000157190 5 6 0.000019670 0.000008521 0.000032558 6 6 -0.000058000 -0.000009655 0.000079760 7 6 -0.000192247 0.000033179 0.000144489 8 1 0.000015914 -0.000008380 0.000008664 9 1 -0.000001239 -0.000003412 0.000006808 10 1 -0.000028967 0.000000461 0.000008013 11 6 -0.000049980 0.000011689 0.000040620 12 1 0.000011448 0.000008586 0.000007540 13 1 -0.000009900 0.000001434 0.000002715 14 6 -0.000049029 0.000015756 0.000053105 15 1 -0.000007623 0.000006037 0.000006834 16 1 0.000000283 -0.000000723 0.000004316 17 8 0.000291915 -0.000102453 -0.000263625 18 8 0.000162017 0.000004695 -0.000087152 19 16 0.000270807 -0.000014993 -0.000360002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360002 RMS 0.000100645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026659721 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.03386 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118747 -0.715107 0.923755 2 6 0 -1.745992 0.095619 -0.153507 3 1 0 0.135867 -0.602093 2.711354 4 6 0 -0.309719 0.004993 1.922791 5 6 0 -1.498748 1.548163 -0.132373 6 6 0 -0.742293 2.133782 0.815612 7 6 0 -0.132188 1.339354 1.875130 8 1 0 -1.957891 2.128758 -0.933563 9 1 0 -0.560681 3.207154 0.826512 10 1 0 0.460935 1.869613 2.618412 11 6 0 -1.262723 -2.048180 1.008132 12 1 0 -1.839588 -2.634769 0.307568 13 1 0 -0.805503 -2.648234 1.781362 14 6 0 -2.506418 -0.444197 -1.120621 15 1 0 -2.724036 -1.499802 -1.193883 16 1 0 -2.961968 0.135179 -1.910290 17 8 0 1.565996 0.655321 -1.832722 18 8 0 2.107560 -1.621633 -0.636712 19 16 0 1.982256 -0.233720 -0.826004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487013 0.000000 3 H 2.186856 3.497945 0.000000 4 C 1.473480 2.526283 1.090381 0.000000 5 C 2.526302 1.473588 3.922034 2.831760 0.000000 6 C 2.875688 2.469962 3.442385 2.438178 1.346792 7 C 2.469661 2.875171 2.130807 1.346963 2.437449 8 H 3.498766 2.187931 5.012663 3.922449 1.090783 9 H 3.962957 3.470886 4.306759 3.393913 2.133467 10 H 3.471028 3.962464 2.494722 2.134152 3.392714 11 C 1.343477 2.485724 2.635941 2.441380 3.780230 12 H 2.141121 2.770626 3.716501 3.452215 4.219791 13 H 2.137894 3.486684 2.436751 2.702853 4.663981 14 C 2.485658 1.343487 4.657320 3.780160 2.441624 15 H 2.770756 2.141102 4.922987 4.219833 3.452278 16 H 3.486010 2.136926 5.612464 4.663034 2.701579 17 O 4.084616 3.755303 4.926965 4.247954 3.616768 18 O 3.696743 4.246446 4.017036 3.878170 4.827776 19 S 3.592995 3.802703 4.007212 3.586921 3.971601 6 7 8 9 10 6 C 0.000000 7 C 1.458055 0.000000 8 H 2.130098 3.441672 0.000000 9 H 1.088682 2.184464 2.492589 0.000000 10 H 2.183491 1.088778 4.305160 2.458378 0.000000 11 C 4.218616 3.674940 4.658352 5.305128 4.573085 12 H 4.919476 4.600665 4.923981 6.002747 5.560743 13 H 4.878970 4.045121 5.614131 5.937781 4.766074 14 C 3.675201 4.218121 2.637416 4.572699 5.304646 15 H 4.600902 4.919077 3.717686 5.560353 6.002549 16 H 4.043750 4.877202 2.436498 4.763748 5.935796 17 O 3.811525 4.135202 3.923937 4.255130 4.744288 18 O 4.932955 4.482551 5.539083 5.707689 5.049357 19 S 3.965241 3.773799 4.595392 4.586605 4.313053 11 12 13 14 15 11 C 0.000000 12 H 1.080578 0.000000 13 H 1.080278 1.800440 0.000000 14 C 2.941280 2.698702 4.021492 0.000000 15 H 2.699078 2.079604 3.721793 1.080290 0.000000 16 H 4.021402 3.721726 5.101571 1.080176 1.800837 17 O 4.835393 5.196493 5.440504 4.277918 4.843247 18 O 3.774422 4.183071 3.922617 4.786367 4.865141 19 S 4.145625 4.653656 4.516617 4.503253 4.887482 16 17 18 19 16 H 0.000000 17 O 4.558402 0.000000 18 O 5.514391 2.628355 0.000000 19 S 5.075147 1.406111 1.406355 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): 1.1861743 0.7319768 0.6791160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2324089772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 0.000074 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421085575E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083138 0.000009370 0.000091709 2 6 -0.000033421 0.000013226 0.000050253 3 1 -0.000032794 0.000009300 0.000004518 4 6 -0.000200044 0.000013425 0.000147048 5 6 0.000026458 0.000007113 0.000028959 6 6 -0.000048603 -0.000012964 0.000073756 7 6 -0.000181496 0.000032420 0.000132851 8 1 0.000016958 -0.000009490 0.000009845 9 1 -0.000000330 -0.000004110 0.000006521 10 1 -0.000028397 0.000000181 0.000005985 11 6 -0.000043194 0.000011423 0.000036393 12 1 0.000012382 0.000009316 0.000008310 13 1 -0.000009344 0.000001417 0.000002008 14 6 -0.000044912 0.000014512 0.000050158 15 1 -0.000007135 0.000006663 0.000006618 16 1 0.000000563 -0.000001007 0.000004295 17 8 0.000274870 -0.000100381 -0.000241276 18 8 0.000155415 0.000006203 -0.000083821 19 16 0.000226162 -0.000006616 -0.000334129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334129 RMS 0.000092843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031740071 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.33895 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125661 -0.714155 0.930031 2 6 0 -1.748643 0.096345 -0.149873 3 1 0 0.113744 -0.599478 2.728128 4 6 0 -0.324827 0.006800 1.935029 5 6 0 -1.497103 1.548178 -0.131093 6 6 0 -0.745903 2.134199 0.820808 7 6 0 -0.145532 1.340887 1.886719 8 1 0 -1.949144 2.127957 -0.936907 9 1 0 -0.561673 3.207148 0.830401 10 1 0 0.441913 1.871733 2.634076 11 6 0 -1.265788 -2.047835 1.011193 12 1 0 -1.835957 -2.635158 0.305777 13 1 0 -0.811803 -2.647699 1.786469 14 6 0 -2.509830 -0.442925 -1.116690 15 1 0 -2.731385 -1.497870 -1.187663 16 1 0 -2.962392 0.136279 -1.908205 17 8 0 1.581330 0.651004 -1.848346 18 8 0 2.116787 -1.621555 -0.641520 19 16 0 1.988787 -0.234476 -0.834905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487014 0.000000 3 H 2.186877 3.497935 0.000000 4 C 1.473476 2.526279 1.090378 0.000000 5 C 2.526283 1.473582 3.922040 2.831773 0.000000 6 C 2.875634 2.469931 3.442361 2.438159 1.346788 7 C 2.469636 2.875162 2.130776 1.346948 2.437474 8 H 3.498740 2.187937 5.012673 3.922465 1.090789 9 H 3.962906 3.470869 4.306734 3.393896 2.133467 10 H 3.471005 3.962437 2.494678 2.134135 3.392732 11 C 1.343475 2.485706 2.636041 2.441394 3.780164 12 H 2.141137 2.770623 3.716600 3.452234 4.219714 13 H 2.137892 3.486670 2.436918 2.702883 4.663911 14 C 2.485670 1.343486 4.657283 3.780143 2.441621 15 H 2.770773 2.141101 4.922935 4.219805 3.452275 16 H 3.486029 2.136939 5.612444 4.663041 2.701603 17 O 4.112279 3.779044 4.966047 4.285132 3.637392 18 O 3.715725 4.258456 4.051093 3.905333 4.834040 19 S 3.611770 3.814066 4.042798 3.617121 3.978019 6 7 8 9 10 6 C 0.000000 7 C 1.458066 0.000000 8 H 2.130116 3.441709 0.000000 9 H 1.088693 2.184471 2.492611 0.000000 10 H 2.183514 1.088775 4.305197 2.458406 0.000000 11 C 4.218523 3.674909 4.658252 5.305027 4.573074 12 H 4.919375 4.600636 4.923854 6.002631 5.560731 13 H 4.878872 4.045093 5.614019 5.937665 4.766078 14 C 3.675175 4.218099 2.637447 4.572692 5.304590 15 H 4.600872 4.919045 3.717714 5.560344 6.002477 16 H 4.043763 4.877215 2.436570 4.763786 5.935773 17 O 3.839305 4.172374 3.934000 4.278086 4.783362 18 O 4.943591 4.504014 5.538763 5.714637 5.073243 19 S 3.978761 3.800569 4.593343 4.595962 4.343128 11 12 13 14 15 11 C 0.000000 12 H 1.080580 0.000000 13 H 1.080274 1.800416 0.000000 14 C 2.941304 2.698778 4.021524 0.000000 15 H 2.699149 2.079802 3.721876 1.080293 0.000000 16 H 4.021405 3.721751 5.101586 1.080178 1.800829 17 O 4.854563 5.207395 5.460806 4.297626 4.863504 18 O 3.788798 4.189146 3.940144 4.797973 4.880403 19 S 4.157958 4.657585 4.531948 4.512252 4.899044 16 17 18 19 16 H 0.000000 17 O 4.573175 0.000000 18 O 5.522004 2.628245 0.000000 19 S 5.079725 1.406115 1.406332 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): 1.1849481 0.7256827 0.6743166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8585298237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000457 0.000073 0.000488 Rot= 1.000000 -0.000005 0.000076 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932371570E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075101 0.000007829 0.000087003 2 6 -0.000028027 0.000012639 0.000046267 3 1 -0.000032420 0.000009924 0.000001997 4 6 -0.000189624 0.000011449 0.000137069 5 6 0.000032097 0.000005899 0.000025971 6 6 -0.000040287 -0.000016029 0.000068413 7 6 -0.000171318 0.000031887 0.000121483 8 1 0.000017848 -0.000010588 0.000011120 9 1 0.000000451 -0.000004803 0.000006313 10 1 -0.000027855 -0.000000081 0.000003959 11 6 -0.000036869 0.000011392 0.000032389 12 1 0.000013271 0.000010090 0.000009134 13 1 -0.000008808 0.000001408 0.000001322 14 6 -0.000041011 0.000013368 0.000047287 15 1 -0.000006617 0.000007314 0.000006386 16 1 0.000000811 -0.000001280 0.000004278 17 8 0.000258524 -0.000098495 -0.000219067 18 8 0.000148808 0.000007896 -0.000080414 19 16 0.000186127 0.000000180 -0.000310909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310909 RMS 0.000085733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037567055 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.64404 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132484 -0.713225 0.936319 2 6 0 -1.751068 0.097038 -0.146291 3 1 0 0.091011 -0.596785 2.745198 4 6 0 -0.340181 0.008629 1.947411 5 6 0 -1.494918 1.548090 -0.130008 6 6 0 -0.749144 2.134535 0.825886 7 6 0 -0.158990 1.342420 1.898393 8 1 0 -1.939502 2.126982 -0.940601 9 1 0 -0.562079 3.207015 0.834081 10 1 0 0.422539 1.873895 2.649913 11 6 0 -1.268556 -2.047518 1.014184 12 1 0 -1.831742 -2.635590 0.303797 13 1 0 -0.817903 -2.647182 1.791551 14 6 0 -2.513182 -0.441631 -1.112709 15 1 0 -2.738935 -1.495849 -1.181245 16 1 0 -2.962657 0.137390 -1.906116 17 8 0 1.596726 0.646686 -1.864016 18 8 0 2.126301 -1.621378 -0.646475 19 16 0 1.994645 -0.235192 -0.843653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487016 0.000000 3 H 2.186902 3.497907 0.000000 4 C 1.473473 2.526263 1.090375 0.000000 5 C 2.526254 1.473578 3.922049 2.831789 0.000000 6 C 2.875566 2.469893 3.442343 2.438144 1.346785 7 C 2.469606 2.875138 2.130750 1.346934 2.437501 8 H 3.498698 2.187947 5.012685 3.922482 1.090794 9 H 3.962840 3.470848 4.306715 3.393879 2.133469 10 H 3.470979 3.962391 2.494645 2.134120 3.392749 11 C 1.343471 2.485687 2.636182 2.441419 3.780054 12 H 2.141152 2.770621 3.716738 3.452262 4.219576 13 H 2.137889 3.486656 2.437149 2.702932 4.663802 14 C 2.485680 1.343483 4.657181 3.780079 2.441629 15 H 2.770787 2.141098 4.922791 4.219711 3.452281 16 H 3.486046 2.136951 5.612364 4.663006 2.701646 17 O 4.140027 3.802685 5.005822 4.322696 3.657537 18 O 3.734924 4.270495 4.086030 3.933027 4.839989 19 S 3.629842 3.824533 4.078533 3.647040 3.983269 6 7 8 9 10 6 C 0.000000 7 C 1.458080 0.000000 8 H 2.130138 3.441751 0.000000 9 H 1.088703 2.184480 2.492642 0.000000 10 H 2.183540 1.088772 4.305239 2.458439 0.000000 11 C 4.218389 3.674866 4.658090 5.304871 4.573061 12 H 4.919216 4.600587 4.923640 6.002440 5.560710 13 H 4.878735 4.045060 5.613847 5.937493 4.766091 14 C 3.675134 4.218032 2.637518 4.572681 5.304474 15 H 4.600818 4.918949 3.717782 5.560321 6.002322 16 H 4.043768 4.877185 2.436707 4.763828 5.935689 17 O 3.866830 4.209787 3.943207 4.300634 4.822895 18 O 4.954080 4.525816 5.537822 5.721260 5.097638 19 S 3.991409 3.826986 4.589856 4.604392 4.373188 11 12 13 14 15 11 C 0.000000 12 H 1.080582 0.000000 13 H 1.080270 1.800392 0.000000 14 C 2.941367 2.698945 4.021585 0.000000 15 H 2.699308 2.080231 3.722022 1.080295 0.000000 16 H 4.021437 3.721842 5.101622 1.080180 1.800822 17 O 4.873665 5.217964 5.481165 4.317434 4.884115 18 O 3.803214 4.194967 3.957851 4.809780 4.896147 19 S 4.169480 4.660449 4.546694 4.520565 4.910193 16 17 18 19 16 H 0.000000 17 O 4.587932 0.000000 18 O 5.529689 2.628112 0.000000 19 S 5.083550 1.406126 1.406316 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): 1.1838209 0.7195615 0.6696286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4925506270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000443 0.000071 0.000487 Rot= 1.000000 -0.000005 0.000077 0.000015 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) = -0.131406822358E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067549 0.000006389 0.000082587 2 6 -0.000023215 0.000012194 0.000042515 3 1 -0.000032036 0.000010558 -0.000000533 4 6 -0.000179624 0.000009626 0.000127300 5 6 0.000036700 0.000004874 0.000023537 6 6 -0.000032986 -0.000018873 0.000063673 7 6 -0.000161722 0.000031560 0.000110441 8 1 0.000018606 -0.000011672 0.000012475 9 1 0.000001117 -0.000005491 0.000006173 10 1 -0.000027343 -0.000000329 0.000001941 11 6 -0.000031020 0.000011575 0.000028626 12 1 0.000014115 0.000010905 0.000010005 13 1 -0.000008305 0.000001408 0.000000667 14 6 -0.000037321 0.000012311 0.000044502 15 1 -0.000006069 0.000007985 0.000006138 16 1 0.000001030 -0.000001543 0.000004268 17 8 0.000242617 -0.000096555 -0.000197211 18 8 0.000142142 0.000009827 -0.000076980 19 16 0.000150865 0.000005252 -0.000290126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290126 RMS 0.000079274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044132279 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.94913 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823320 -0.803936 0.698621 2 6 0 -1.466575 -0.000450 -0.374431 3 1 0 0.778849 -0.700813 2.189920 4 6 0 0.235189 -0.102636 1.458047 5 6 0 -0.927988 1.379340 -0.532174 6 6 0 -0.438719 2.052266 0.597669 7 6 0 0.168120 1.283918 1.599752 8 1 0 -1.227941 1.934578 -1.423761 9 1 0 -0.393629 3.135227 0.621272 10 1 0 0.687880 1.777922 2.421387 11 6 0 -1.164957 -2.070965 0.975545 12 1 0 -1.929976 -2.615261 0.442939 13 1 0 -0.693684 -2.655614 1.751698 14 6 0 -2.454217 -0.447570 -1.161206 15 1 0 -2.878886 -1.439052 -1.077332 16 1 0 -2.907514 0.142663 -1.944740 17 8 0 0.727471 0.819873 -1.190967 18 8 0 1.833284 -1.512869 -0.615922 19 16 0 1.568320 -0.124219 -0.414285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486879 0.000000 3 H 2.191244 3.479703 0.000000 4 C 1.479524 2.502882 1.090422 0.000000 5 C 2.508487 1.489557 3.827548 2.740477 0.000000 6 C 2.883747 2.493012 3.405462 2.416196 1.403125 7 C 2.480751 2.866920 2.158807 1.395389 2.399097 8 H 3.488220 2.214130 4.902160 3.820445 1.092331 9 H 3.963285 3.460507 4.307037 3.402846 2.167744 10 H 3.452194 3.952327 2.491181 2.160892 3.390195 11 C 1.341180 2.490068 2.670281 2.463236 3.772794 12 H 2.137980 2.778502 3.748971 3.468670 4.232217 13 H 2.134124 3.488220 2.486290 2.732532 4.642394 14 C 2.499156 1.339540 4.663357 3.769930 2.462247 15 H 2.789755 2.135009 4.959733 4.232211 3.470812 16 H 3.496752 2.136037 5.603225 4.638503 2.728230 17 O 2.934664 2.480625 3.707495 2.847919 1.867500 18 O 3.047647 3.637967 3.105482 2.973889 3.999563 19 S 2.724062 3.037680 2.781656 2.298550 2.916529 6 7 8 9 10 6 C 0.000000 7 C 1.400993 0.000000 8 H 2.173223 3.393224 0.000000 9 H 1.084157 2.168025 2.513919 0.000000 10 H 2.161120 1.090539 4.298845 2.500471 0.000000 11 C 4.203717 3.663600 4.669583 5.274930 4.509700 12 H 4.902407 4.576442 4.967742 5.954853 5.483383 13 H 4.853959 4.035555 5.607034 5.907769 4.691849 14 C 3.661292 4.183013 2.692085 4.501076 5.259332 15 H 4.577045 4.885242 3.771871 5.475928 5.942371 16 H 4.025590 4.829639 2.510647 4.675412 5.887614 17 O 2.465362 2.883804 2.262829 3.146735 3.737450 18 O 4.398293 3.937512 4.680661 5.300433 4.622392 19 S 3.128793 2.828384 3.616181 3.942793 3.526238 11 12 13 14 15 11 C 0.000000 12 H 1.079436 0.000000 13 H 1.079966 1.800805 0.000000 14 C 2.977131 2.747179 4.057086 0.000000 15 H 2.747939 2.143623 3.776048 1.081857 0.000000 16 H 4.057674 3.776604 5.137611 1.080638 1.804173 17 O 4.078235 4.640239 4.770531 3.424973 4.256931 18 O 3.440013 4.061845 3.646513 4.451389 4.735282 19 S 3.632114 4.379292 4.026922 4.104054 4.684662 16 17 18 19 16 H 0.000000 17 O 3.773580 0.000000 18 O 5.194392 2.644840 0.000000 19 S 4.737786 1.483770 1.428009 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): 1.2978533 1.1073709 0.9394783 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 349.8884444287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= 0.018473 -0.004401 -0.014415 Rot= 0.999996 0.000924 -0.002613 0.000952 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907939497426E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-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 6 0.000021970 -0.000190200 0.000053844 2 6 0.000016241 -0.000350225 -0.000214516 3 1 0.000058923 0.000025409 -0.000091264 4 6 0.002866943 -0.001040887 -0.003502386 5 6 0.005356176 -0.002574603 -0.003263516 6 6 0.001047693 -0.000014335 0.001269497 7 6 -0.000259035 0.001363037 -0.000539127 8 1 0.000170513 -0.000031727 -0.000100647 9 1 -0.000317111 -0.000081496 0.000071905 10 1 -0.000279566 -0.000107947 0.000123723 11 6 -0.000116525 -0.000010906 0.000181604 12 1 -0.000038345 0.000007241 0.000048004 13 1 0.000011220 -0.000006278 -0.000000157 14 6 -0.000149804 0.000215528 0.000118329 15 1 -0.000085979 0.000065014 0.000067487 16 1 0.000028137 0.000002028 -0.000019932 17 8 -0.006064291 0.002663730 0.001571967 18 8 -0.000640763 0.000026601 -0.000079943 19 16 -0.001626398 0.000040017 0.004305128 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064291 RMS 0.001572977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006234 at pt 44 Maximum DWI gradient std dev = 0.036342924 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823456 -0.804643 0.698887 2 6 0 -1.466357 -0.002110 -0.375054 3 1 0 0.782235 -0.699707 2.184841 4 6 0 0.247649 -0.105857 1.442779 5 6 0 -0.904204 1.368863 -0.545407 6 6 0 -0.434629 2.051594 0.602116 7 6 0 0.167041 1.288505 1.597388 8 1 0 -1.216585 1.931727 -1.429021 9 1 0 -0.409956 3.134800 0.625372 10 1 0 0.675344 1.774201 2.430877 11 6 0 -1.165550 -2.071194 0.976258 12 1 0 -1.931875 -2.615015 0.445368 13 1 0 -0.693017 -2.656022 1.751425 14 6 0 -2.455069 -0.446781 -1.160892 15 1 0 -2.883629 -1.436588 -1.073719 16 1 0 -2.906143 0.142709 -1.946286 17 8 0 0.707964 0.828093 -1.185499 18 8 0 1.831254 -1.513048 -0.616212 19 16 0 1.565464 -0.123781 -0.407447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486853 0.000000 3 H 2.190277 3.477912 0.000000 4 C 1.479508 2.500620 1.090456 0.000000 5 C 2.505777 1.491510 3.818025 2.730284 0.000000 6 C 2.884205 2.497403 3.399329 2.413880 1.415426 7 C 2.483879 2.867788 2.162534 1.405222 2.396997 8 H 3.488591 2.216520 4.896910 3.813525 1.093239 9 H 3.961767 3.457895 4.307749 3.406238 2.175669 10 H 3.449149 3.951634 2.488409 2.166536 3.393749 11 C 1.340938 2.489506 2.671239 2.465222 3.770644 12 H 2.137829 2.777962 3.749742 3.470018 4.231906 13 H 2.133648 3.487581 2.488250 2.735591 4.638937 14 C 2.499801 1.338964 4.662407 3.768291 2.465881 15 H 2.790304 2.134132 4.959815 4.231844 3.473873 16 H 3.497428 2.136053 5.601786 4.636157 2.733802 17 O 2.926086 2.464494 3.701200 2.827012 1.816930 18 O 3.046113 3.635289 3.099655 2.954223 3.974060 19 S 2.719280 3.034435 2.768591 2.271628 2.888993 6 7 8 9 10 6 C 0.000000 7 C 1.390999 0.000000 8 H 2.179756 3.389293 0.000000 9 H 1.083736 2.164843 2.513675 0.000000 10 H 2.157163 1.090402 4.301514 2.507778 0.000000 11 C 4.203761 3.667312 4.670262 5.272230 4.504650 12 H 4.903423 4.579309 4.969692 5.950547 5.477687 13 H 4.852765 4.040139 5.606853 5.906076 4.686251 14 C 3.665003 4.182677 2.695003 4.494546 5.256715 15 H 4.579676 4.885441 3.775026 5.468414 5.937815 16 H 4.030703 4.828554 2.514509 4.668723 5.886286 17 O 2.449089 2.872113 2.231860 3.138453 3.738229 18 O 4.396046 3.939331 4.670809 5.307263 4.628918 19 S 3.122795 2.823031 3.606733 3.948081 3.528559 11 12 13 14 15 11 C 0.000000 12 H 1.079277 0.000000 13 H 1.079905 1.800621 0.000000 14 C 2.978084 2.748644 4.057975 0.000000 15 H 2.748986 2.145262 3.777199 1.082119 0.000000 16 H 4.058607 3.778128 5.138471 1.080653 1.804456 17 O 4.072974 4.635027 4.767319 3.410379 4.247448 18 O 3.439233 4.062318 3.644728 4.450412 4.737645 19 S 3.628429 4.377776 4.021656 4.103255 4.686343 16 17 18 19 16 H 0.000000 17 O 3.756370 0.000000 18 O 5.191681 2.658347 0.000000 19 S 4.736487 1.498912 1.429787 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): 1.2995837 1.1124482 0.9420056 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 350.1662961475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000199 -0.000030 0.000090 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) = 0.754969103758E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 6 -0.000118678 -0.000389185 0.000136494 2 6 0.000029682 -0.000798752 -0.000347364 3 1 0.000146724 0.000057502 -0.000226825 4 6 0.006395135 -0.001868758 -0.007835024 5 6 0.012114749 -0.005476749 -0.006909332 6 6 0.002050890 -0.000092453 0.002278493 7 6 -0.000409401 0.002484327 -0.000959769 8 1 0.000438327 -0.000117910 -0.000188053 9 1 -0.000725381 -0.000101707 0.000169522 10 1 -0.000599037 -0.000213235 0.000353198 11 6 -0.000276146 -0.000077493 0.000378414 12 1 -0.000087797 0.000009578 0.000098291 13 1 0.000031354 -0.000022480 -0.000008844 14 6 -0.000398788 0.000409599 0.000201892 15 1 -0.000197158 0.000120165 0.000147426 16 1 0.000064845 -0.000000561 -0.000057788 17 8 -0.013455837 0.005885274 0.003343298 18 8 -0.001397264 -0.000119092 -0.000194691 19 16 -0.003606221 0.000311932 0.009620663 ------------------------------------------------------------------- Cartesian Forces: Max 0.013455837 RMS 0.003465451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004248 at pt 70 Maximum DWI gradient std dev = 0.011262210 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61010 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823803 -0.805323 0.699197 2 6 0 -1.466352 -0.003663 -0.375575 3 1 0 0.785525 -0.698643 2.179814 4 6 0 0.260057 -0.109260 1.427511 5 6 0 -0.880592 1.358305 -0.558650 6 6 0 -0.430648 2.051163 0.606562 7 6 0 0.166148 1.293180 1.595372 8 1 0 -1.206806 1.929140 -1.433451 9 1 0 -0.426975 3.134218 0.629438 10 1 0 0.662263 1.770107 2.440774 11 6 0 -1.166115 -2.071415 0.976968 12 1 0 -1.933716 -2.614798 0.447660 13 1 0 -0.692293 -2.656505 1.751098 14 6 0 -2.455899 -0.446038 -1.160559 15 1 0 -2.888173 -1.434206 -1.070387 16 1 0 -2.904748 0.142728 -1.947779 17 8 0 0.688387 0.836746 -1.180902 18 8 0 1.829251 -1.513395 -0.616513 19 16 0 1.562904 -0.123519 -0.400381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486830 0.000000 3 H 2.189417 3.476200 0.000000 4 C 1.479763 2.498551 1.090619 0.000000 5 C 2.503336 1.493850 3.808696 2.720232 0.000000 6 C 2.884903 2.501917 3.393469 2.412147 1.428363 7 C 2.487338 2.869058 2.166232 1.415568 2.395771 8 H 3.488863 2.218601 4.891862 3.806818 1.094324 9 H 3.960092 3.454947 4.308672 3.410144 2.184306 10 H 3.445914 3.950833 2.485563 2.172669 3.398018 11 C 1.340643 2.488999 2.672123 2.467187 3.768637 12 H 2.137610 2.777439 3.750504 3.471378 4.231699 13 H 2.133229 3.487044 2.490174 2.738638 4.635633 14 C 2.500304 1.338320 4.661409 3.766689 2.469725 15 H 2.790796 2.133258 4.959931 4.231587 3.477122 16 H 3.497944 2.135939 5.600272 4.633796 2.739437 17 O 2.918541 2.449028 3.696115 2.807527 1.766611 18 O 3.044857 3.632952 3.093966 2.934620 3.948829 19 S 2.714830 3.031728 2.755448 2.244728 2.862083 6 7 8 9 10 6 C 0.000000 7 C 1.381466 0.000000 8 H 2.186084 3.385737 0.000000 9 H 1.083303 2.162000 2.513138 0.000000 10 H 2.153550 1.090088 4.304454 2.515587 0.000000 11 C 4.204017 3.671219 4.670783 5.269319 4.499220 12 H 4.904656 4.582463 4.971352 5.945965 5.471654 13 H 4.851862 4.044897 5.606622 5.904320 4.680317 14 C 3.668838 4.182723 2.697438 4.487634 5.253935 15 H 4.582509 4.886081 3.777685 5.460532 5.933082 16 H 4.035834 4.827822 2.517699 4.661590 5.884838 17 O 2.433531 2.861601 2.202014 3.130454 3.740104 18 O 4.394215 3.941473 4.662196 5.314439 4.635757 19 S 3.117278 2.817977 3.598880 3.953859 3.531166 11 12 13 14 15 11 C 0.000000 12 H 1.079186 0.000000 13 H 1.079868 1.800505 0.000000 14 C 2.978996 2.750012 4.058845 0.000000 15 H 2.750124 2.146917 3.778449 1.082344 0.000000 16 H 4.059485 3.779548 5.139295 1.080660 1.804664 17 O 4.068535 4.630420 4.765050 3.395951 4.238068 18 O 3.438428 4.062692 3.642865 4.449466 4.739869 19 S 3.624767 4.376299 4.016317 4.102764 4.688166 16 17 18 19 16 H 0.000000 17 O 3.739035 0.000000 18 O 5.189004 2.672689 0.000000 19 S 4.735530 1.515289 1.431576 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): 1.3010822 1.1172192 0.9443197 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 350.4238226587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = 0.484295955528E-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 6 -0.000356005 -0.000573731 0.000215980 2 6 -0.000052684 -0.001201520 -0.000428844 3 1 0.000238349 0.000079960 -0.000359794 4 6 0.009973572 -0.002683657 -0.012248968 5 6 0.018843678 -0.008381419 -0.010461939 6 6 0.002945958 -0.000105055 0.003176996 7 6 -0.000444890 0.003513331 -0.001212675 8 1 0.000614512 -0.000180768 -0.000244827 9 1 -0.001178385 -0.000127117 0.000264764 10 1 -0.000946945 -0.000337325 0.000618057 11 6 -0.000428155 -0.000142144 0.000595664 12 1 -0.000137332 0.000014140 0.000150558 13 1 0.000055046 -0.000041428 -0.000020501 14 6 -0.000661342 0.000590447 0.000299715 15 1 -0.000303865 0.000178525 0.000218320 16 1 0.000102956 -0.000003368 -0.000094287 17 8 -0.020851841 0.009388130 0.004428625 18 8 -0.002176350 -0.000393353 -0.000343833 19 16 -0.005236276 0.000406350 0.015446988 ------------------------------------------------------------------- Cartesian Forces: Max 0.020851841 RMS 0.005372735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004325 at pt 26 Maximum DWI gradient std dev = 0.006972164 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91517 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824300 -0.806010 0.699456 2 6 0 -1.466448 -0.005149 -0.376055 3 1 0 0.789212 -0.697673 2.174366 4 6 0 0.272601 -0.112620 1.412085 5 6 0 -0.857050 1.347808 -0.571704 6 6 0 -0.426939 2.050879 0.610648 7 6 0 0.165526 1.297582 1.593752 8 1 0 -1.198202 1.926627 -1.437163 9 1 0 -0.444879 3.133357 0.633460 10 1 0 0.648460 1.765496 2.451141 11 6 0 -1.166659 -2.071613 0.977735 12 1 0 -1.935704 -2.614506 0.450037 13 1 0 -0.691441 -2.657102 1.750693 14 6 0 -2.456751 -0.445295 -1.160184 15 1 0 -2.892788 -1.431724 -1.067143 16 1 0 -2.903231 0.142737 -1.949285 17 8 0 0.668846 0.845648 -1.177089 18 8 0 1.827178 -1.513837 -0.616863 19 16 0 1.560507 -0.123331 -0.392979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486760 0.000000 3 H 2.188726 3.474513 0.000000 4 C 1.480481 2.496655 1.090984 0.000000 5 C 2.501170 1.496709 3.799351 2.710052 0.000000 6 C 2.885758 2.506274 3.388034 2.410889 1.441270 7 C 2.490908 2.870642 2.169594 1.425881 2.395283 8 H 3.488875 2.220285 4.886707 3.800000 1.095644 9 H 3.958147 3.451513 4.309775 3.414294 2.193282 10 H 3.442393 3.949817 2.482663 2.179043 3.402736 11 C 1.340298 2.488553 2.673026 2.469369 3.766837 12 H 2.137308 2.776936 3.751364 3.472979 4.231711 13 H 2.132906 3.486624 2.492227 2.741974 4.632521 14 C 2.500654 1.337642 4.660386 3.765183 2.473979 15 H 2.791242 2.132408 4.960175 4.231583 3.480731 16 H 3.498272 2.135713 5.598654 4.631407 2.745321 17 O 2.911852 2.434130 3.691690 2.789105 1.716687 18 O 3.043690 3.630716 3.087792 2.914918 3.923790 19 S 2.710493 3.029308 2.741537 2.217447 2.835626 6 7 8 9 10 6 C 0.000000 7 C 1.372940 0.000000 8 H 2.191760 3.382587 0.000000 9 H 1.082867 2.159821 2.512204 0.000000 10 H 2.150661 1.089626 4.307555 2.523966 0.000000 11 C 4.204388 3.675006 4.671044 5.266043 4.493216 12 H 4.905913 4.585595 4.972657 5.940886 5.465047 13 H 4.851262 4.049511 5.606228 5.902407 4.673899 14 C 3.672447 4.183075 2.699385 4.480127 5.250867 15 H 4.585184 4.886999 3.779822 5.451997 5.927983 16 H 4.040580 4.827427 2.520249 4.653802 5.883163 17 O 2.418538 2.852215 2.173021 3.122832 3.743072 18 O 4.392610 3.943600 4.654310 5.321838 4.642849 19 S 3.111976 2.812839 3.592092 3.959945 3.533910 11 12 13 14 15 11 C 0.000000 12 H 1.079180 0.000000 13 H 1.079857 1.800475 0.000000 14 C 2.979924 2.751322 4.059755 0.000000 15 H 2.751455 2.148678 3.779904 1.082509 0.000000 16 H 4.060355 3.780905 5.140132 1.080652 1.804775 17 O 4.064819 4.626433 4.763564 3.381741 4.228918 18 O 3.437574 4.063130 3.640854 4.448486 4.742106 19 S 3.621062 4.374942 4.010809 4.102515 4.690226 16 17 18 19 16 H 0.000000 17 O 3.721573 0.000000 18 O 5.186170 2.687518 0.000000 19 S 4.734748 1.532582 1.433437 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): 1.3024794 1.1217682 0.9464928 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 350.6703964598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000252 -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) = 0.107279303518E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=9.05D-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=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571948 -0.000741624 0.000191329 2 6 -0.000099547 -0.001496575 -0.000509896 3 1 0.000357766 0.000087822 -0.000516002 4 6 0.013065414 -0.003277993 -0.016020538 5 6 0.024139782 -0.010624161 -0.013142472 6 6 0.003469360 -0.000081878 0.003602257 7 6 -0.000298604 0.004067084 -0.001208364 8 1 0.000707462 -0.000232703 -0.000264915 9 1 -0.001597755 -0.000174270 0.000336387 10 1 -0.001271613 -0.000471998 0.000858761 11 6 -0.000543735 -0.000172453 0.000851031 12 1 -0.000194108 0.000028987 0.000212747 13 1 0.000083801 -0.000062282 -0.000035626 14 6 -0.000909954 0.000775844 0.000424080 15 1 -0.000409301 0.000239641 0.000282551 16 1 0.000144553 -0.000003164 -0.000128036 17 8 -0.026651513 0.012285633 0.004640320 18 8 -0.002955106 -0.000604750 -0.000538591 19 16 -0.006464954 0.000458840 0.020964974 ------------------------------------------------------------------- Cartesian Forces: Max 0.026651513 RMS 0.006928283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008478 at pt 27 Maximum DWI gradient std dev = 0.005790313 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22025 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824862 -0.806732 0.699582 2 6 0 -1.466535 -0.006593 -0.376546 3 1 0 0.793768 -0.696868 2.168011 4 6 0 0.285488 -0.115822 1.396295 5 6 0 -0.833668 1.337497 -0.584417 6 6 0 -0.423592 2.050645 0.614176 7 6 0 0.165213 1.301476 1.592504 8 1 0 -1.190494 1.924055 -1.440283 9 1 0 -0.463859 3.132056 0.637420 10 1 0 0.633760 1.760187 2.462022 11 6 0 -1.167190 -2.071772 0.978625 12 1 0 -1.938039 -2.614032 0.452750 13 1 0 -0.690390 -2.657830 1.750191 14 6 0 -2.457663 -0.444500 -1.159738 15 1 0 -2.897742 -1.428969 -1.063785 16 1 0 -2.901502 0.142769 -1.950868 17 8 0 0.649499 0.854639 -1.174076 18 8 0 1.824927 -1.514286 -0.617302 19 16 0 1.558163 -0.123149 -0.385082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486613 0.000000 3 H 2.188222 3.472783 0.000000 4 C 1.481770 2.494891 1.091562 0.000000 5 C 2.499290 1.500103 3.789861 2.699605 0.000000 6 C 2.886680 2.510277 3.383076 2.409997 1.453742 7 C 2.494414 2.872421 2.172480 1.435862 2.395422 8 H 3.488539 2.221516 4.881221 3.792861 1.097215 9 H 3.955785 3.447405 4.311032 3.418497 2.202291 10 H 3.438437 3.948445 2.479751 2.185516 3.407756 11 C 1.339918 2.488185 2.674015 2.471935 3.765296 12 H 2.136919 2.776471 3.752387 3.474968 4.232013 13 H 2.132703 3.486326 2.494527 2.745793 4.629639 14 C 2.500864 1.336969 4.659336 3.763803 2.478683 15 H 2.791679 2.131620 4.960617 4.231938 3.484757 16 H 3.498410 2.135399 5.596890 4.628961 2.751455 17 O 2.905940 2.419788 3.687483 2.771481 1.667523 18 O 3.042400 3.628336 3.080492 2.894849 3.898958 19 S 2.706028 3.026955 2.726122 2.189306 2.809640 6 7 8 9 10 6 C 0.000000 7 C 1.365676 0.000000 8 H 2.196580 3.379843 0.000000 9 H 1.082410 2.158457 2.510799 0.000000 10 H 2.148696 1.089042 4.310770 2.532975 0.000000 11 C 4.204770 3.678444 4.671006 5.262217 4.486402 12 H 4.907018 4.588455 4.973594 5.935052 5.457574 13 H 4.850922 4.053767 5.605613 5.900199 4.666792 14 C 3.675591 4.183629 2.700829 4.471776 5.247350 15 H 4.587449 4.888036 3.781430 5.442502 5.922292 16 H 4.044686 4.827301 2.522148 4.645124 5.881133 17 O 2.404121 2.843969 2.144783 3.115720 3.747195 18 O 4.391026 3.945429 4.646746 5.329293 4.650085 19 S 3.106646 2.807261 3.586030 3.966162 3.536591 11 12 13 14 15 11 C 0.000000 12 H 1.079258 0.000000 13 H 1.079868 1.800527 0.000000 14 C 2.980928 2.752635 4.060760 0.000000 15 H 2.753079 2.150648 3.781662 1.082615 0.000000 16 H 4.061276 3.782274 5.141032 1.080631 1.804796 17 O 4.061818 4.623158 4.762780 3.367852 4.220183 18 O 3.436647 4.063787 3.638617 4.447388 4.744495 19 S 3.617233 4.373773 4.004995 4.102465 4.692642 16 17 18 19 16 H 0.000000 17 O 3.704022 0.000000 18 O 5.182988 2.702486 0.000000 19 S 4.734027 1.550565 1.435392 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): 1.3038962 1.1261620 0.9485823 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 350.9131638415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.345186363336E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=7.66D-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=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661100 -0.000880483 0.000025490 2 6 -0.000038445 -0.001658764 -0.000607955 3 1 0.000508968 0.000076724 -0.000693991 4 6 0.015323216 -0.003494525 -0.018723011 5 6 0.026968237 -0.011735380 -0.014405560 6 6 0.003516113 -0.000122068 0.003438123 7 6 -0.000006291 0.003953311 -0.001028258 8 1 0.000720690 -0.000270024 -0.000254047 9 1 -0.001923059 -0.000244121 0.000376348 10 1 -0.001530500 -0.000606698 0.001032319 11 6 -0.000613681 -0.000148822 0.001143227 12 1 -0.000259928 0.000057248 0.000289603 13 1 0.000117051 -0.000081952 -0.000052902 14 6 -0.001131062 0.000973479 0.000568960 15 1 -0.000510275 0.000302754 0.000341528 16 1 0.000186840 0.000001403 -0.000157136 17 8 -0.029648648 0.013901776 0.003930270 18 8 -0.003714462 -0.000632348 -0.000779825 19 16 -0.007303665 0.000608489 0.025556817 ------------------------------------------------------------------- Cartesian Forces: Max 0.029648648 RMS 0.007879319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010606 at pt 28 Maximum DWI gradient std dev = 0.004919072 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52531 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825385 -0.807512 0.699499 2 6 0 -1.466521 -0.008015 -0.377098 3 1 0 0.799648 -0.696311 2.160258 4 6 0 0.298975 -0.118820 1.379836 5 6 0 -0.810732 1.327509 -0.596650 6 6 0 -0.420647 2.050348 0.617080 7 6 0 0.165212 1.304716 1.591538 8 1 0 -1.183578 1.921386 -1.442913 9 1 0 -0.484168 3.130130 0.641368 10 1 0 0.617924 1.753941 2.473461 11 6 0 -1.167721 -2.071866 0.979712 12 1 0 -1.940934 -2.613254 0.456104 13 1 0 -0.689053 -2.658695 1.749565 14 6 0 -2.458681 -0.443587 -1.159193 15 1 0 -2.903307 -1.425761 -1.060108 16 1 0 -2.899484 0.142866 -1.952588 17 8 0 0.630629 0.863540 -1.171996 18 8 0 1.822361 -1.514648 -0.617875 19 16 0 1.555781 -0.122910 -0.376474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486375 0.000000 3 H 2.187903 3.470944 0.000000 4 C 1.483692 2.493206 1.092350 0.000000 5 C 2.497705 1.503957 3.780174 2.688831 0.000000 6 C 2.887553 2.513782 3.378558 2.409344 1.465538 7 C 2.497704 2.874255 2.174871 1.445394 2.396069 8 H 3.487852 2.222297 4.875282 3.785277 1.099029 9 H 3.952825 3.442418 4.312408 3.422619 2.211057 10 H 3.433821 3.946529 2.476864 2.192026 3.412987 11 C 1.339517 2.487910 2.675142 2.475013 3.764055 12 H 2.136445 2.776070 3.753612 3.477453 4.232643 13 H 2.132628 3.486152 2.497168 2.750248 4.627024 14 C 2.500966 1.336330 4.658255 3.762554 2.483742 15 H 2.792169 2.130930 4.961324 4.232734 3.489149 16 H 3.498380 2.135021 5.594935 4.626410 2.757686 17 O 2.900842 2.406139 3.683155 2.754428 1.619818 18 O 3.040736 3.625557 3.071424 2.874003 3.874466 19 S 2.701175 3.024485 2.708419 2.159676 2.784345 6 7 8 9 10 6 C 0.000000 7 C 1.359693 0.000000 8 H 2.200515 3.377485 0.000000 9 H 1.081921 2.157927 2.508877 0.000000 10 H 2.147705 1.088366 4.314097 2.542650 0.000000 11 C 4.205029 3.681352 4.670699 5.257612 4.478461 12 H 4.907786 4.590812 4.974215 5.928148 5.448842 13 H 4.850736 4.057508 5.604785 5.897505 4.658709 14 C 3.678103 4.184244 2.701756 4.462306 5.243168 15 H 4.589106 4.889023 3.782513 5.431703 5.915715 16 H 4.048001 4.827327 2.523338 4.635310 5.878574 17 O 2.390499 2.836965 2.117493 3.109420 3.752644 18 O 4.389236 3.946703 4.639255 5.336640 4.657328 19 S 3.101043 2.800869 3.580576 3.972362 3.538965 11 12 13 14 15 11 C 0.000000 12 H 1.079409 0.000000 13 H 1.079891 1.800642 0.000000 14 C 2.982077 2.754034 4.061916 0.000000 15 H 2.755100 2.152952 3.783822 1.082670 0.000000 16 H 4.062317 3.783756 5.142050 1.080606 1.804751 17 O 4.059621 4.620795 4.762690 3.354487 4.212140 18 O 3.435603 4.064819 3.636044 4.446068 4.747148 19 S 3.613189 4.372872 3.998690 4.102608 4.695556 16 17 18 19 16 H 0.000000 17 O 3.686514 0.000000 18 O 5.179250 2.717178 0.000000 19 S 4.733303 1.569028 1.437454 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): 1.3054561 1.1304507 0.9506322 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 351.1572144599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.831370756049E-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 6 -0.000551985 -0.000978246 -0.000266688 2 6 0.000131957 -0.001690116 -0.000714672 3 1 0.000676730 0.000047155 -0.000875610 4 6 0.016593979 -0.003344359 -0.020209139 5 6 0.026763380 -0.011531039 -0.014099557 6 6 0.003133620 -0.000289683 0.002838751 7 6 0.000337957 0.003235103 -0.000826543 8 1 0.000656203 -0.000282994 -0.000219806 9 1 -0.002117567 -0.000330692 0.000389292 10 1 -0.001696417 -0.000731973 0.001112878 11 6 -0.000639707 -0.000059807 0.001460629 12 1 -0.000331986 0.000097917 0.000381562 13 1 0.000153001 -0.000096078 -0.000069600 14 6 -0.001318862 0.001182011 0.000720650 15 1 -0.000598768 0.000363906 0.000393177 16 1 0.000223436 0.000011023 -0.000178301 17 8 -0.029257165 0.013925774 0.002329581 18 8 -0.004444313 -0.000427899 -0.001055925 19 16 -0.007713495 0.000899997 0.028889322 ------------------------------------------------------------------- Cartesian Forces: Max 0.029257165 RMS 0.008129047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004632004 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.83034 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825733 -0.808377 0.699116 2 6 0 -1.466331 -0.009439 -0.377753 3 1 0 0.807358 -0.696107 2.150566 4 6 0 0.313395 -0.121618 1.362291 5 6 0 -0.788803 1.318046 -0.608234 6 6 0 -0.418147 2.049843 0.619381 7 6 0 0.165511 1.307173 1.590706 8 1 0 -1.177552 1.918678 -1.445119 9 1 0 -0.506144 3.127353 0.645452 10 1 0 0.600641 1.746406 2.485504 11 6 0 -1.168266 -2.071849 0.981100 12 1 0 -1.944665 -2.612007 0.460514 13 1 0 -0.687305 -2.659689 1.748788 14 6 0 -2.459867 -0.442477 -1.158508 15 1 0 -2.909781 -1.421895 -1.055895 16 1 0 -2.897109 0.143090 -1.954495 17 8 0 0.612708 0.872123 -1.171152 18 8 0 1.819282 -1.514813 -0.618646 19 16 0 1.553298 -0.122548 -0.366838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486040 0.000000 3 H 2.187761 3.468944 0.000000 4 C 1.486288 2.491538 1.093350 0.000000 5 C 2.496438 1.508106 3.770347 2.677768 0.000000 6 C 2.888236 2.516667 3.374408 2.408799 1.476466 7 C 2.500610 2.875971 2.176819 1.454471 2.397118 8 H 3.486882 2.222678 4.868872 3.777205 1.101027 9 H 3.949049 3.436331 4.313874 3.426561 2.219283 10 H 3.428213 3.943806 2.474022 2.198552 3.418371 11 C 1.339107 2.487742 2.676454 2.478715 3.763159 12 H 2.135889 2.775762 3.755073 3.480528 4.233622 13 H 2.132682 3.486099 2.500219 2.755465 4.624741 14 C 2.501008 1.335744 4.657150 3.761430 2.488915 15 H 2.792799 2.130365 4.962387 4.234053 3.493741 16 H 3.498219 2.134597 5.592750 4.623686 2.763674 17 O 2.896739 2.393541 3.678457 2.737781 1.574788 18 O 3.038363 3.622076 3.059870 2.851807 3.850625 19 S 2.695627 3.021767 2.687512 2.127733 2.760258 6 7 8 9 10 6 C 0.000000 7 C 1.354876 0.000000 8 H 2.203647 3.375499 0.000000 9 H 1.081412 2.158167 2.506425 0.000000 10 H 2.147654 1.087624 4.317574 2.552995 0.000000 11 C 4.204981 3.683527 4.670218 5.251930 4.468930 12 H 4.907988 4.592401 4.974637 5.919781 5.438284 13 H 4.850536 4.060576 5.603823 5.894068 4.649218 14 C 3.679833 4.184742 2.702135 4.451403 5.238009 15 H 4.589963 4.889758 3.783060 5.419198 5.907851 16 H 4.050408 4.827337 2.523699 4.624096 5.875242 17 O 2.378171 2.831452 2.091737 3.104504 3.759741 18 O 4.386978 3.947126 4.631731 5.343713 4.664374 19 S 3.094916 2.793212 3.575869 3.978429 3.540678 11 12 13 14 15 11 C 0.000000 12 H 1.079618 0.000000 13 H 1.079919 1.800799 0.000000 14 C 2.983455 2.755635 4.063296 0.000000 15 H 2.757655 2.155763 3.786526 1.082687 0.000000 16 H 4.063566 3.785496 5.143259 1.080586 1.804666 17 O 4.058452 4.619703 4.763380 3.342013 4.205203 18 O 3.434374 4.066413 3.632969 4.444375 4.750143 19 S 3.608826 4.372375 3.991649 4.102997 4.699168 16 17 18 19 16 H 0.000000 17 O 3.669323 0.000000 18 O 5.174696 2.731035 0.000000 19 S 4.732583 1.587767 1.439638 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): 1.3072938 1.1346584 0.9526728 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 351.4049030144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.130786496560E-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=8.22D-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=7.42D-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 6 -0.000214266 -0.001030840 -0.000651484 2 6 0.000359631 -0.001609306 -0.000809157 3 1 0.000833810 0.000002943 -0.001031100 4 6 0.016823888 -0.002939824 -0.020457741 5 6 0.023476767 -0.010064100 -0.012385462 6 6 0.002421368 -0.000590624 0.002057707 7 6 0.000640371 0.002093975 -0.000736837 8 1 0.000518920 -0.000261809 -0.000170296 9 1 -0.002160560 -0.000422348 0.000388100 10 1 -0.001750780 -0.000838159 0.001087242 11 6 -0.000626208 0.000101569 0.001788877 12 1 -0.000404142 0.000148049 0.000485672 13 1 0.000188978 -0.000100236 -0.000082442 14 6 -0.001473249 0.001388491 0.000865185 15 1 -0.000663138 0.000416153 0.000430934 16 1 0.000245638 0.000026128 -0.000186514 17 8 -0.025498999 0.012364154 -0.000025459 18 8 -0.005137008 -0.000004529 -0.001350432 19 16 -0.007581021 0.001320312 0.030783207 ------------------------------------------------------------------- Cartesian Forces: Max 0.030783207 RMS 0.007719575 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= -0.0008706906 Current lowest Hessian eigenvalue = 0.0001211879 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005028041 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30493 NET REACTION COORDINATE UP TO THIS POINT = 2.13527 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825695 -0.809371 0.698290 2 6 0 -1.465906 -0.010890 -0.378558 3 1 0 0.817465 -0.696410 2.138340 4 6 0 0.329104 -0.124262 1.343191 5 6 0 -0.768859 1.309454 -0.618915 6 6 0 -0.416199 2.048948 0.621143 7 6 0 0.166097 1.308648 1.589803 8 1 0 -1.172759 1.916110 -1.446917 9 1 0 -0.530109 3.123453 0.649967 10 1 0 0.581630 1.737092 2.498096 11 6 0 -1.168839 -2.071637 0.982953 12 1 0 -1.949621 -2.610045 0.466599 13 1 0 -0.684961 -2.660777 1.747843 14 6 0 -2.461316 -0.441062 -1.157618 15 1 0 -2.917495 -1.417127 -1.050926 16 1 0 -2.894357 0.143547 -1.956598 17 8 0 0.596539 0.880031 -1.172072 18 8 0 1.815390 -1.514635 -0.619715 19 16 0 1.550711 -0.121973 -0.355756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485612 0.000000 3 H 2.187802 3.466770 0.000000 4 C 1.489574 2.489845 1.094583 0.000000 5 C 2.495532 1.512268 3.760634 2.666632 0.000000 6 C 2.888534 2.518773 3.370579 2.408251 1.486258 7 C 2.502889 2.877335 2.178401 1.463086 2.398453 8 H 3.485773 2.222758 4.862131 3.768741 1.103065 9 H 3.944213 3.428948 4.315387 3.430228 2.226579 10 H 3.421161 3.939921 2.471230 2.205044 3.423807 11 C 1.338691 2.487697 2.677979 2.483117 3.762677 12 H 2.135256 2.775587 3.756792 3.484267 4.234975 13 H 2.132856 3.486167 2.503699 2.761517 4.622913 14 C 2.501060 1.335225 4.656065 3.760432 2.493776 15 H 2.793698 2.129952 4.963947 4.236000 3.498216 16 H 3.497977 2.134136 5.590319 4.620717 2.768840 17 O 2.893973 2.382663 3.673254 2.721520 1.534502 18 O 3.034775 3.617500 3.045030 2.827575 3.828031 19 S 2.689021 3.018748 2.662356 2.092546 2.738365 6 7 8 9 10 6 C 0.000000 7 C 1.351079 0.000000 8 H 2.206105 3.373901 0.000000 9 H 1.080911 2.159053 2.503518 0.000000 10 H 2.148457 1.086844 4.321233 2.563891 0.000000 11 C 4.204354 3.684650 4.669733 5.244789 4.457153 12 H 4.907289 4.592821 4.975052 5.909454 5.425110 13 H 4.850072 4.062710 5.602886 5.889536 4.637713 14 C 3.680577 4.184866 2.701912 4.438772 5.231455 15 H 4.589768 4.889973 3.783038 5.404583 5.898180 16 H 4.051737 4.827090 2.523024 4.611257 5.870790 17 O 2.368042 2.827887 2.068674 3.101951 3.768940 18 O 4.383929 3.946272 4.624209 5.350263 4.670828 19 S 3.088035 2.783708 3.572353 3.984229 3.541146 11 12 13 14 15 11 C 0.000000 12 H 1.079873 0.000000 13 H 1.079945 1.800979 0.000000 14 C 2.985182 2.757608 4.065007 0.000000 15 H 2.760950 2.159332 3.789985 1.082675 0.000000 16 H 4.065146 3.787701 5.144760 1.080584 1.804572 17 O 4.058698 4.620477 4.765025 3.331061 4.200005 18 O 3.432843 4.068822 3.629149 4.442084 4.753488 19 S 3.604064 4.372539 3.983577 4.103799 4.703781 16 17 18 19 16 H 0.000000 17 O 3.652977 0.000000 18 O 5.168997 2.743196 0.000000 19 S 4.732000 1.606496 1.441956 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): 1.3095665 1.1387598 0.9547196 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 351.6546642048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.173801412647E-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=3.27D-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 6 0.000335479 -0.001043426 -0.001092710 2 6 0.000567087 -0.001436222 -0.000871293 3 1 0.000942790 -0.000049945 -0.001120507 4 6 0.015972343 -0.002428074 -0.019440884 5 6 0.017758237 -0.007637492 -0.009701859 6 6 0.001477047 -0.000983918 0.001320622 7 6 0.000832993 0.000735826 -0.000827503 8 1 0.000328466 -0.000204812 -0.000114143 9 1 -0.002041509 -0.000502774 0.000387473 10 1 -0.001677114 -0.000912225 0.000951399 11 6 -0.000576920 0.000335477 0.002111379 12 1 -0.000466923 0.000203374 0.000595177 13 1 0.000221004 -0.000090354 -0.000087306 14 6 -0.001598887 0.001565822 0.000990222 15 1 -0.000688992 0.000449607 0.000444186 16 1 0.000242737 0.000047038 -0.000174861 17 8 -0.019120720 0.009529248 -0.002777324 18 8 -0.005774231 0.000577844 -0.001647141 19 16 -0.006732887 0.001845004 0.031055069 ------------------------------------------------------------------- Cartesian Forces: Max 0.031055069 RMS 0.006827132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008964 at pt 33 Maximum DWI gradient std dev = 0.005886421 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 2.43996 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824952 -0.810552 0.696792 2 6 0 -1.465207 -0.012366 -0.379564 3 1 0 0.830356 -0.697447 2.123232 4 6 0 0.346211 -0.126836 1.322363 5 6 0 -0.752333 1.302270 -0.628327 6 6 0 -0.415057 2.047415 0.622448 7 6 0 0.166939 1.308805 1.588541 8 1 0 -1.169740 1.913993 -1.448294 9 1 0 -0.555976 3.118148 0.655390 10 1 0 0.561041 1.725484 2.510811 11 6 0 -1.169443 -2.071081 0.985509 12 1 0 -1.956294 -2.607020 0.475229 13 1 0 -0.681781 -2.661841 1.746773 14 6 0 -2.463170 -0.439213 -1.156435 15 1 0 -2.926696 -1.411245 -1.045068 16 1 0 -2.891364 0.144423 -1.958772 17 8 0 0.583319 0.886690 -1.175442 18 8 0 1.810257 -1.513901 -0.621236 19 16 0 1.548174 -0.121040 -0.342844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485116 0.000000 3 H 2.188051 3.464525 0.000000 4 C 1.493461 2.488150 1.096077 0.000000 5 C 2.495041 1.516028 3.751646 2.656000 0.000000 6 C 2.888169 2.519830 3.367147 2.407650 1.494468 7 C 2.504144 2.877990 2.179693 1.471072 2.399918 8 H 3.484741 2.222689 4.855492 3.760270 1.104889 9 H 3.938115 3.420227 4.316856 3.433470 2.232465 10 H 3.412202 3.934472 2.468470 2.211256 3.429030 11 C 1.338270 2.487811 2.679642 2.488125 3.762705 12 H 2.134554 2.775619 3.758697 3.488621 4.236733 13 H 2.133126 3.486371 2.507414 2.768237 4.621716 14 C 2.501221 1.334787 4.655128 3.759606 2.497724 15 H 2.795038 2.129720 4.966193 4.238674 3.502098 16 H 3.497722 2.133636 5.587727 4.617501 2.772390 17 O 2.892943 2.374486 3.667665 2.706009 1.502002 18 O 3.029228 3.611326 3.026369 2.800885 3.807589 19 S 2.681044 3.015564 2.632307 2.053696 2.720229 6 7 8 9 10 6 C 0.000000 7 C 1.348184 0.000000 8 H 2.208013 3.372733 0.000000 9 H 1.080469 2.160347 2.500436 0.000000 10 H 2.149958 1.086058 4.325003 2.574845 0.000000 11 C 4.202729 3.684182 4.669498 5.235783 4.442413 12 H 4.905186 4.591434 4.975758 5.896686 5.408435 13 H 4.848953 4.063421 5.602215 5.883470 4.623525 14 C 3.680015 4.184248 2.701059 4.424355 5.223070 15 H 4.588167 4.889288 3.782419 5.387697 5.886226 16 H 4.051688 4.826223 2.521102 4.596838 5.864813 17 O 2.361450 2.826863 2.050126 3.103119 3.780546 18 O 4.379697 3.943511 4.616802 5.355811 4.675882 19 S 3.080303 2.771735 3.570775 3.989519 3.539411 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 H 1.079970 1.801170 0.000000 14 C 2.987415 2.760188 4.067191 0.000000 15 H 2.765242 2.163992 3.794471 1.082638 0.000000 16 H 4.067217 3.790667 5.146692 1.080613 1.804496 17 O 4.060824 4.623890 4.767797 3.322571 4.197346 18 O 3.430845 4.072353 3.624291 4.438870 4.756984 19 S 3.598976 4.373859 3.974276 4.105368 4.709800 16 17 18 19 16 H 0.000000 17 O 3.638405 0.000000 18 O 5.161810 2.752336 0.000000 19 S 4.731933 1.624710 1.444386 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): 1.3124385 1.1426312 0.9567700 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 351.8994354964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.210043169920E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-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=8.36D-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 6 0.001000790 -0.001028620 -0.001543325 2 6 0.000684472 -0.001186620 -0.000898540 3 1 0.000956966 -0.000103515 -0.001095920 4 6 0.014017922 -0.001963563 -0.017108186 5 6 0.011232836 -0.004897433 -0.006805688 6 6 0.000421676 -0.001403141 0.000766425 7 6 0.000873155 -0.000609688 -0.001076642 8 1 0.000135040 -0.000127140 -0.000064195 9 1 -0.001770444 -0.000551381 0.000394143 10 1 -0.001466598 -0.000933139 0.000720008 11 6 -0.000498997 0.000620914 0.002401565 12 1 -0.000505438 0.000256437 0.000696268 13 1 0.000242178 -0.000063539 -0.000078719 14 6 -0.001699987 0.001676696 0.001086470 15 1 -0.000662649 0.000452584 0.000422458 16 1 0.000203643 0.000073504 -0.000136314 17 8 -0.011848465 0.006110685 -0.005203251 18 8 -0.006306473 0.001214830 -0.001933647 19 16 -0.005009626 0.002462130 0.029457091 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457091 RMS 0.005734921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006615 at pt 33 Maximum DWI gradient std dev = 0.006678807 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30430 NET REACTION COORDINATE UP TO THIS POINT = 2.74427 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823137 -0.811982 0.694335 2 6 0 -1.464243 -0.013812 -0.380842 3 1 0 0.845477 -0.699478 2.105955 4 6 0 0.364043 -0.129495 1.300630 5 6 0 -0.740363 1.296952 -0.636258 6 6 0 -0.415108 2.044955 0.623383 7 6 0 0.167938 1.307233 1.586606 8 1 0 -1.168756 1.912638 -1.449349 9 1 0 -0.582724 3.111297 0.662204 10 1 0 0.540065 1.711487 2.522553 11 6 0 -1.170072 -2.069988 0.989048 12 1 0 -1.965043 -2.602597 0.487307 13 1 0 -0.677603 -2.662596 1.745803 14 6 0 -2.465599 -0.436821 -1.154856 15 1 0 -2.937267 -1.404263 -1.038446 16 1 0 -2.888649 0.146001 -1.960595 17 8 0 0.574110 0.891431 -1.181645 18 8 0 1.803413 -1.512356 -0.623427 19 16 0 1.546157 -0.119527 -0.328164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484621 0.000000 3 H 2.188515 3.462528 0.000000 4 C 1.497591 2.486637 1.097818 0.000000 5 C 2.494982 1.518994 3.744376 2.646885 0.000000 6 C 2.886799 2.519459 3.364373 2.407068 1.500665 7 C 2.503886 2.877503 2.180750 1.477981 2.401300 8 H 3.484019 2.222662 4.849790 3.752621 1.106212 9 H 3.930769 3.410473 4.318122 3.436087 2.236672 10 H 3.401264 3.927291 2.465680 2.216595 3.433573 11 C 1.337834 2.488172 2.681085 2.493212 3.763318 12 H 2.133803 2.776021 3.760440 3.493190 4.238954 13 H 2.133433 3.486757 2.510640 2.774852 4.621274 14 C 2.501586 1.334447 4.654578 3.759087 2.500271 15 H 2.796940 2.129694 4.969218 4.242047 3.504954 16 H 3.497531 2.133094 5.585280 4.614271 2.773750 17 O 2.893651 2.369732 3.662368 2.692231 1.479775 18 O 3.020892 3.603062 3.004653 2.772379 3.789878 19 S 2.671807 3.012716 2.598505 2.012576 2.707306 6 7 8 9 10 6 C 0.000000 7 C 1.346096 0.000000 8 H 2.209459 3.371985 0.000000 9 H 1.080133 2.161633 2.497773 0.000000 10 H 2.151837 1.085310 4.328572 2.584768 0.000000 11 C 4.199576 3.681436 4.669806 5.224703 4.424450 12 H 4.901077 4.587465 4.977153 5.881325 5.387867 13 H 4.846624 4.061997 5.602052 5.875460 4.606371 14 C 3.677752 4.182446 2.699720 4.408636 5.212733 15 H 4.584764 4.887269 3.781310 5.369019 5.872005 16 H 4.049861 4.824294 2.518017 4.581413 5.857085 17 O 2.359512 2.828618 2.037673 3.108995 3.794040 18 O 4.373881 3.938161 4.609395 5.359540 4.678291 19 S 3.071967 2.757077 3.571764 3.993893 3.534320 11 12 13 14 15 11 C 0.000000 12 H 1.080461 0.000000 13 H 1.079994 1.801364 0.000000 14 C 2.990309 2.763664 4.069990 0.000000 15 H 2.770722 2.170057 3.800200 1.082573 0.000000 16 H 4.069952 3.794742 5.149206 1.080680 1.804450 17 O 4.064983 4.630435 4.771566 3.317349 4.197676 18 O 3.428214 4.077208 3.618252 4.434372 4.760039 19 S 3.594057 4.377118 3.964044 4.108318 4.717641 16 17 18 19 16 H 0.000000 17 O 3.626724 0.000000 18 O 5.153020 2.756988 0.000000 19 S 4.733163 1.641749 1.446836 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): 1.3159940 1.1460263 0.9588179 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 352.1293050346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.239232446718E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-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=3.01D-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=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001566306 -0.001001157 -0.001919785 2 6 0.000696548 -0.000896803 -0.000920589 3 1 0.000839382 -0.000147765 -0.000926980 4 6 0.011116236 -0.001667512 -0.013570446 5 6 0.006048008 -0.002695810 -0.004553434 6 6 -0.000540274 -0.001778501 0.000411300 7 6 0.000742782 -0.001670778 -0.001344107 8 1 0.000010620 -0.000059229 -0.000040013 9 1 -0.001403750 -0.000551499 0.000393167 10 1 -0.001144592 -0.000874028 0.000448132 11 6 -0.000416030 0.000893235 0.002613427 12 1 -0.000500174 0.000293505 0.000764605 13 1 0.000241867 -0.000020688 -0.000050500 14 6 -0.001771128 0.001695848 0.001151372 15 1 -0.000583202 0.000418511 0.000367114 16 1 0.000124675 0.000103448 -0.000070461 17 8 -0.005931653 0.003038867 -0.006418786 18 8 -0.006636917 0.001776137 -0.002209653 19 16 -0.002458707 0.003144220 0.025875636 ------------------------------------------------------------------- Cartesian Forces: Max 0.025875636 RMS 0.004663076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004269 at pt 33 Maximum DWI gradient std dev = 0.006759062 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 3.04836 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820085 -0.813729 0.690679 2 6 0 -1.463026 -0.015167 -0.382544 3 1 0 0.860852 -0.702716 2.088692 4 6 0 0.381136 -0.132528 1.279927 5 6 0 -0.732381 1.293268 -0.643164 6 6 0 -0.416650 2.041253 0.623993 7 6 0 0.168864 1.303715 1.583852 8 1 0 -1.169019 1.912007 -1.450567 9 1 0 -0.608936 3.102898 0.670474 10 1 0 0.520573 1.695820 2.532022 11 6 0 -1.170751 -2.068196 0.993854 12 1 0 -1.975812 -2.596712 0.503413 13 1 0 -0.672548 -2.662553 1.745502 14 6 0 -2.468805 -0.433804 -1.152751 15 1 0 -2.948751 -1.396441 -1.031335 16 1 0 -2.887189 0.148654 -1.961312 17 8 0 0.568768 0.893925 -1.190211 18 8 0 1.794420 -1.509747 -0.626615 19 16 0 1.545464 -0.117126 -0.312376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484211 0.000000 3 H 2.189136 3.461234 0.000000 4 C 1.501392 2.485662 1.099702 0.000000 5 C 2.495249 1.521108 3.739704 2.640283 0.000000 6 C 2.884117 2.517317 3.362547 2.406665 1.504944 7 C 2.501869 2.875627 2.181623 1.483315 2.402489 8 H 3.483723 2.222861 4.845978 3.746825 1.106973 9 H 3.922366 3.400095 4.319065 3.437973 2.239563 10 H 3.389063 3.918780 2.462785 2.220370 3.437114 11 C 1.337374 2.488940 2.681532 2.497398 3.764497 12 H 2.133026 2.777092 3.761249 3.497196 4.241781 13 H 2.133675 3.487418 2.511982 2.779934 4.621453 14 C 2.502170 1.334191 4.654663 3.759102 2.501524 15 H 2.799304 2.129841 4.972816 4.245886 3.506780 16 H 3.497450 2.132507 5.583474 4.611577 2.773239 17 O 2.895297 2.367903 3.658659 2.681491 1.466875 18 O 3.009210 3.592255 2.982573 2.743904 3.773843 19 S 2.662179 3.011036 2.564515 1.972645 2.699483 6 7 8 9 10 6 C 0.000000 7 C 1.344663 0.000000 8 H 2.210557 3.371594 0.000000 9 H 1.079918 2.162473 2.496142 0.000000 10 H 2.153668 1.084653 4.331567 2.592493 0.000000 11 C 4.194405 3.675928 4.670890 5.211566 4.403902 12 H 4.894511 4.580427 4.979708 5.863600 5.364049 13 H 4.842422 4.057756 5.602494 5.865164 4.586673 14 C 3.673427 4.179146 2.698326 4.392211 5.200888 15 H 4.579234 4.883602 3.780083 5.349292 5.856262 16 H 4.045899 4.820977 2.514435 4.565555 5.847788 17 O 2.361937 2.832539 2.030807 3.119086 3.807936 18 O 4.366057 3.929907 4.601007 5.360509 4.677108 19 S 3.063540 2.740347 3.575091 3.996998 3.525306 11 12 13 14 15 11 C 0.000000 12 H 1.080734 0.000000 13 H 1.080019 1.801560 0.000000 14 C 2.994010 2.768410 4.073541 0.000000 15 H 2.777397 2.177777 3.807226 1.082479 0.000000 16 H 4.073523 3.800330 5.152474 1.080774 1.804428 17 O 4.070655 4.639806 4.775753 3.315285 4.200471 18 O 3.424913 4.083272 3.611348 4.428269 4.761755 19 S 3.590367 4.383292 3.953940 4.113499 4.727739 16 17 18 19 16 H 0.000000 17 O 3.618518 0.000000 18 O 5.142876 2.756357 0.000000 19 S 4.736882 1.657334 1.449178 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): 1.3201732 1.1486699 0.9609037 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 352.3413123738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000498 -0.000110 0.000226 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) = -0.262033664730E-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 6 0.001782520 -0.000967335 -0.002098669 2 6 0.000657133 -0.000652997 -0.000976586 3 1 0.000604808 -0.000173287 -0.000646056 4 6 0.007735630 -0.001534969 -0.009327944 5 6 0.003165221 -0.001473786 -0.003238192 6 6 -0.001172724 -0.002045940 0.000157906 7 6 0.000452400 -0.002223277 -0.001411657 8 1 -0.000011590 -0.000024779 -0.000052605 9 1 -0.001029012 -0.000509325 0.000351913 10 1 -0.000788079 -0.000723893 0.000214743 11 6 -0.000375616 0.001056463 0.002689827 12 1 -0.000437483 0.000296885 0.000771019 13 1 0.000209163 0.000031572 0.000001181 14 6 -0.001800958 0.001631078 0.001187261 15 1 -0.000473012 0.000355920 0.000298263 16 1 0.000019400 0.000132116 0.000010075 17 8 -0.002381277 0.000876045 -0.006123654 18 8 -0.006639173 0.002179121 -0.002491496 19 16 0.000482648 0.003770388 0.020684670 ------------------------------------------------------------------- Cartesian Forces: Max 0.020684670 RMS 0.003643902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007040941 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35249 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816025 -0.815896 0.685760 2 6 0 -1.461476 -0.016550 -0.384974 3 1 0 0.873757 -0.707315 2.074254 4 6 0 0.395861 -0.136279 1.262550 5 6 0 -0.726481 1.290263 -0.649977 6 6 0 -0.419694 2.035944 0.624151 7 6 0 0.169286 1.298375 1.580526 8 1 0 -1.168797 1.911533 -1.452858 9 1 0 -0.633803 3.092865 0.679418 10 1 0 0.503798 1.679974 2.538568 11 6 0 -1.171653 -2.065662 1.000246 12 1 0 -1.988045 -2.589797 0.523589 13 1 0 -0.667248 -2.661025 1.746985 14 6 0 -2.473115 -0.430028 -1.149914 15 1 0 -2.960914 -1.387965 -1.023727 16 1 0 -2.888274 0.152853 -1.959960 17 8 0 0.566371 0.894201 -1.200051 18 8 0 1.782844 -1.505751 -0.631403 19 16 0 1.547083 -0.113456 -0.296421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483924 0.000000 3 H 2.189765 3.460964 0.000000 4 C 1.504405 2.485633 1.101513 0.000000 5 C 2.495619 1.522565 3.737982 2.636746 0.000000 6 C 2.879907 2.513240 3.361738 2.406499 1.507833 7 C 2.498317 2.872560 2.182392 1.486834 2.403665 8 H 3.483820 2.223407 4.844679 3.743679 1.107357 9 H 3.913012 3.389164 4.319684 3.439131 2.241708 10 H 3.377010 3.909935 2.460000 2.222307 3.439808 11 C 1.336895 2.490320 2.679982 2.499684 3.766118 12 H 2.132289 2.779274 3.760082 3.499832 4.245429 13 H 2.133737 3.488451 2.509738 2.781945 4.621861 14 C 2.502906 1.333983 4.655502 3.759959 2.502012 15 H 2.801813 2.130046 4.976492 4.249908 3.507888 16 H 3.497503 2.131908 5.582800 4.610175 2.771842 17 O 2.896848 2.367695 3.657925 2.674951 1.459765 18 O 2.994150 3.578276 2.963869 2.717762 3.756960 19 S 2.653748 3.011422 2.534982 1.938098 2.695278 6 7 8 9 10 6 C 0.000000 7 C 1.343711 0.000000 8 H 2.211471 3.371624 0.000000 9 H 1.079805 2.162670 2.495670 0.000000 10 H 2.155121 1.084141 4.333899 2.597467 0.000000 11 C 4.186892 3.667640 4.672880 5.196404 4.382164 12 H 4.885419 4.570457 4.983922 5.843878 5.338573 13 H 4.835654 4.050227 5.603466 5.852184 4.565328 14 C 3.666724 4.174322 2.697392 4.374963 5.188354 15 H 4.571263 4.878186 3.779222 5.328601 5.840070 16 H 4.039499 4.816216 2.511316 4.548915 5.837380 17 O 2.367196 2.837718 2.027236 3.131604 3.820815 18 O 4.355594 3.919097 4.589641 5.357770 4.672635 19 S 3.055420 2.722962 3.579656 3.998627 3.513118 11 12 13 14 15 11 C 0.000000 12 H 1.080933 0.000000 13 H 1.080046 1.801742 0.000000 14 C 2.998715 2.774979 4.078054 0.000000 15 H 2.785174 2.187478 3.815551 1.082365 0.000000 16 H 4.078164 3.807960 5.156773 1.080871 1.804419 17 O 4.077109 4.651260 4.779797 3.315805 4.204890 18 O 3.421233 4.090082 3.604766 4.420319 4.761411 19 S 3.589426 4.393383 3.945741 4.121973 4.740821 16 17 18 19 16 H 0.000000 17 O 3.614087 0.000000 18 O 5.131800 2.750079 0.000000 19 S 4.744542 1.671442 1.451303 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): 1.3248151 1.1502620 0.9630842 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 352.5370516373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000523 -0.000096 0.000305 Rot= 1.000000 -0.000051 -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) = -0.279177685793E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=5.75D-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=9.37D-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 6 0.001558891 -0.000923721 -0.001962236 2 6 0.000614325 -0.000555502 -0.001057348 3 1 0.000332027 -0.000172346 -0.000348059 4 6 0.004548253 -0.001418248 -0.005245704 5 6 0.001939229 -0.001050582 -0.002501774 6 6 -0.001359495 -0.002133704 -0.000092778 7 6 0.000032490 -0.002206835 -0.001147040 8 1 0.000032676 -0.000026559 -0.000086393 9 1 -0.000701516 -0.000441851 0.000253939 10 1 -0.000489687 -0.000509062 0.000069371 11 6 -0.000425728 0.001045444 0.002584797 12 1 -0.000323474 0.000256112 0.000694000 13 1 0.000139193 0.000081512 0.000073451 14 6 -0.001784471 0.001496998 0.001192975 15 1 -0.000365816 0.000285172 0.000238940 16 1 -0.000082942 0.000152079 0.000084318 17 8 -0.000503956 -0.000392432 -0.004778473 18 8 -0.006189107 0.002418336 -0.002782168 19 16 0.003029109 0.004095189 0.014810182 ------------------------------------------------------------------- Cartesian Forces: Max 0.014810182 RMS 0.002716481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008022192 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30383 NET REACTION COORDINATE UP TO THIS POINT = 3.65632 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811678 -0.818574 0.680042 2 6 0 -1.459441 -0.018407 -0.388459 3 1 0 0.881860 -0.713029 2.064931 4 6 0 0.406756 -0.140749 1.250531 5 6 0 -0.721002 1.286755 -0.657259 6 6 0 -0.423826 2.028885 0.623477 7 6 0 0.168451 1.291855 1.577410 8 1 0 -1.166338 1.910141 -1.457129 9 1 0 -0.656306 3.081395 0.687011 10 1 0 0.489622 1.666168 2.542480 11 6 0 -1.173208 -2.062593 1.008377 12 1 0 -2.000389 -2.583046 0.546370 13 1 0 -0.663339 -2.657305 1.751962 14 6 0 -2.478922 -0.425434 -1.146099 15 1 0 -2.973985 -1.378884 -1.015244 16 1 0 -2.893071 0.158977 -1.955660 17 8 0 0.566639 0.892444 -1.209662 18 8 0 1.768769 -1.500006 -0.638677 19 16 0 1.551729 -0.108324 -0.281549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483765 0.000000 3 H 2.190235 3.461692 0.000000 4 C 1.506482 2.486754 1.102940 0.000000 5 C 2.495798 1.523481 3.738800 2.636146 0.000000 6 C 2.874309 2.507572 3.361651 2.406320 1.509753 7 C 2.493959 2.869052 2.183161 1.488621 2.405182 8 H 3.484131 2.224244 4.845724 3.743287 1.107577 9 H 3.903069 3.377934 4.319986 3.439458 2.243208 10 H 3.366897 3.902184 2.458146 2.222824 3.442077 11 C 1.336447 2.492344 2.675992 2.499682 3.767886 12 H 2.131728 2.782787 3.756374 3.500715 4.249814 13 H 2.133529 3.489837 2.503157 2.780214 4.622043 14 C 2.503807 1.333803 4.657068 3.761917 2.502167 15 H 2.804195 2.130164 4.979797 4.253954 3.508521 16 H 3.497818 2.131403 5.583516 4.610678 2.770489 17 O 2.897986 2.368337 3.660583 2.673125 1.455559 18 O 2.976924 3.560769 2.952191 2.696620 3.737023 19 S 2.648548 3.014409 2.514032 1.912925 2.693086 6 7 8 9 10 6 C 0.000000 7 C 1.343128 0.000000 8 H 2.212317 3.372294 0.000000 9 H 1.079751 2.162288 2.495858 0.000000 10 H 2.156043 1.083799 4.335735 2.599766 0.000000 11 C 4.177309 3.657344 4.675616 5.179872 4.361437 12 H 4.874567 4.558702 4.989828 5.823421 5.314172 13 H 4.826098 4.039579 5.604715 5.836681 4.543859 14 C 3.657663 4.168353 2.697133 4.356613 5.176163 15 H 4.560878 4.871304 3.778959 5.306920 5.824630 16 H 4.030593 4.810292 2.509325 4.530713 5.826448 17 O 2.373377 2.843564 2.024884 3.143958 3.831859 18 O 4.342070 3.907243 4.573162 5.350484 4.666972 19 S 3.047877 2.707340 3.583864 3.998480 3.500290 11 12 13 14 15 11 C 0.000000 12 H 1.080995 0.000000 13 H 1.080077 1.801851 0.000000 14 C 3.004487 2.783655 4.083668 0.000000 15 H 2.793796 2.199212 3.825032 1.082256 0.000000 16 H 4.083971 3.817818 5.162326 1.080947 1.804425 17 O 4.083994 4.663937 4.783803 3.319079 4.211027 18 O 3.418262 4.096811 3.601338 4.410788 4.759221 19 S 3.592820 4.407635 3.941953 4.134508 4.757596 16 17 18 19 16 H 0.000000 17 O 3.614427 0.000000 18 O 5.120490 2.737692 0.000000 19 S 4.757137 1.683251 1.453074 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): 1.3296170 1.1504142 0.9652774 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 352.7074432259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000563 -0.000070 0.000399 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) = -0.291715845145E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 6 0.001063311 -0.000865647 -0.001507296 2 6 0.000558568 -0.000629002 -0.001085134 3 1 0.000124040 -0.000140119 -0.000136098 4 6 0.002225541 -0.001173764 -0.002299742 5 6 0.001457719 -0.001041377 -0.001958917 6 6 -0.001176610 -0.001972817 -0.000343952 7 6 -0.000435405 -0.001769989 -0.000666122 8 1 0.000082759 -0.000052210 -0.000113194 9 1 -0.000441517 -0.000348876 0.000124274 10 1 -0.000309898 -0.000296222 0.000016628 11 6 -0.000557079 0.000882321 0.002301402 12 1 -0.000200588 0.000181294 0.000538833 13 1 0.000044776 0.000112472 0.000148639 14 6 -0.001703710 0.001296708 0.001175002 15 1 -0.000288035 0.000226119 0.000200620 16 1 -0.000146073 0.000154181 0.000132376 17 8 0.000627607 -0.000912242 -0.003091743 18 8 -0.005240538 0.002498167 -0.003022237 19 16 0.004315131 0.003851005 0.009586661 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586661 RMS 0.001993063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008718206 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95966 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807951 -0.821752 0.674672 2 6 0 -1.456866 -0.021353 -0.392900 3 1 0 0.885105 -0.718743 2.060794 4 6 0 0.413455 -0.145296 1.244053 5 6 0 -0.715116 1.281868 -0.664865 6 6 0 -0.428232 2.020754 0.621548 7 6 0 0.165536 1.285319 1.575352 8 1 0 -1.161029 1.906612 -1.463596 9 1 0 -0.674895 3.069643 0.690746 10 1 0 0.476196 1.656055 2.545014 11 6 0 -1.175952 -2.059468 1.017858 12 1 0 -2.011233 -2.577811 0.568402 13 1 0 -0.663145 -2.651425 1.761669 14 6 0 -2.486274 -0.420298 -1.141130 15 1 0 -2.988491 -1.369207 -1.005323 16 1 0 -2.901395 0.166720 -1.948370 17 8 0 0.569991 0.889466 -1.217366 18 8 0 1.753630 -1.492481 -0.649082 19 16 0 1.558869 -0.102274 -0.268854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483724 0.000000 3 H 2.190522 3.462917 0.000000 4 C 1.507853 2.488589 1.103794 0.000000 5 C 2.495635 1.523990 3.740638 2.637127 0.000000 6 C 2.868248 2.501479 3.361715 2.405768 1.510998 7 C 2.489709 2.865937 2.183965 1.489256 2.407100 8 H 3.484369 2.225075 4.847730 3.744421 1.107752 9 H 3.893701 3.367495 4.320011 3.438965 2.243978 10 H 3.359575 3.896379 2.457914 2.222904 3.444208 11 C 1.336092 2.494607 2.670808 2.498286 3.769410 12 H 2.131413 2.786916 3.751285 3.500392 4.254173 13 H 2.133129 3.491338 2.494356 2.776271 4.621858 14 C 2.505009 1.333674 4.659140 3.764725 2.502239 15 H 2.806572 2.130176 4.982863 4.258038 3.508896 16 H 3.498561 2.131085 5.585251 4.612716 2.769613 17 O 2.899448 2.370124 3.664965 2.674662 1.452838 18 O 2.960389 3.540781 2.948972 2.682338 3.713754 19 S 2.647589 3.019370 2.502250 1.898081 2.691409 6 7 8 9 10 6 C 0.000000 7 C 1.342820 0.000000 8 H 2.213108 3.373572 0.000000 9 H 1.079721 2.161633 2.496028 0.000000 10 H 2.156552 1.083605 4.337308 2.600298 0.000000 11 C 4.167056 3.646641 4.678422 5.163897 4.343606 12 H 4.863694 4.547092 4.996190 5.804696 5.293384 13 H 4.815010 4.027330 5.605884 5.820450 4.523949 14 C 3.647096 4.161790 2.697178 4.337805 5.164797 15 H 4.549008 4.863567 3.778972 5.285146 5.810436 16 H 4.019759 4.803535 2.508207 4.511009 5.815217 17 O 2.378627 2.849483 2.022782 3.153379 3.840828 18 O 4.326412 3.896964 4.551099 5.339087 4.663408 19 S 3.041157 2.695902 3.586207 3.996447 3.490238 11 12 13 14 15 11 C 0.000000 12 H 1.080918 0.000000 13 H 1.080111 1.801845 0.000000 14 C 3.010822 2.793390 4.089985 0.000000 15 H 2.802681 2.211869 3.835044 1.082172 0.000000 16 H 4.090425 3.828705 5.168762 1.080996 1.804438 17 O 4.091546 4.676932 4.788861 3.325966 4.220114 18 O 3.417984 4.102974 3.604952 4.400963 4.757081 19 S 3.600761 4.424354 3.944432 4.150324 4.777656 16 17 18 19 16 H 0.000000 17 O 3.620394 0.000000 18 O 5.109829 2.719856 0.000000 19 S 4.773582 1.691479 1.454366 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): 1.3342092 1.1490154 0.9672240 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 352.8377689865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.301013737785E-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 6 0.000603777 -0.000788739 -0.000940595 2 6 0.000478003 -0.000750776 -0.000990363 3 1 0.000025122 -0.000090362 -0.000036321 4 6 0.000963235 -0.000835658 -0.000817759 5 6 0.001218144 -0.001098873 -0.001508019 6 6 -0.000865428 -0.001597571 -0.000530811 7 6 -0.000797718 -0.001225993 -0.000272826 8 1 0.000103766 -0.000080673 -0.000119750 9 1 -0.000263356 -0.000241020 0.000015477 10 1 -0.000239452 -0.000154189 0.000011750 11 6 -0.000682918 0.000667257 0.001928159 12 1 -0.000124201 0.000105888 0.000362929 13 1 -0.000039857 0.000116010 0.000192590 14 6 -0.001518624 0.001053164 0.001156356 15 1 -0.000238825 0.000187874 0.000182680 16 1 -0.000152977 0.000134838 0.000147926 17 8 0.001328648 -0.000829950 -0.001665751 18 8 -0.003968225 0.002393637 -0.003105649 19 16 0.004170888 0.003035136 0.005989977 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989977 RMS 0.001484258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810459 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26321 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805187 -0.825366 0.670580 2 6 0 -1.453779 -0.025570 -0.397708 3 1 0 0.885530 -0.723206 2.059953 4 6 0 0.417050 -0.149296 1.241168 5 6 0 -0.708654 1.275555 -0.672537 6 6 0 -0.432432 2.012693 0.618231 7 6 0 0.160293 1.279598 1.574277 8 1 0 -1.153711 1.900470 -1.471844 9 1 0 -0.689397 3.058932 0.689813 10 1 0 0.461215 1.649175 2.547320 11 6 0 -1.180165 -2.056653 1.028071 12 1 0 -2.020490 -2.574189 0.587431 13 1 0 -0.667723 -2.644385 1.775517 14 6 0 -2.494655 -0.415069 -1.134846 15 1 0 -3.004699 -1.358879 -0.993231 16 1 0 -2.911559 0.175058 -1.938935 17 8 0 0.576467 0.886746 -1.222364 18 8 0 1.739490 -1.483629 -0.662611 19 16 0 1.566957 -0.096413 -0.258298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483773 0.000000 3 H 2.190735 3.463981 0.000000 4 C 1.508810 2.490226 1.104199 0.000000 5 C 2.495426 1.524358 3.742055 2.638120 0.000000 6 C 2.862913 2.495957 3.361657 2.404968 1.511871 7 C 2.485900 2.863113 2.184738 1.489505 2.408995 8 H 3.484484 2.225632 4.849306 3.745566 1.107919 9 H 3.886072 3.358740 4.319983 3.438161 2.244282 10 H 3.353995 3.891679 2.458813 2.223169 3.446108 11 C 1.335843 2.496599 2.666451 2.496902 3.770676 12 H 2.131256 2.790540 3.746920 3.499868 4.257811 13 H 2.132747 3.492704 2.486851 2.772675 4.621750 14 C 2.506433 1.333606 4.661260 3.767507 2.502347 15 H 2.809048 2.130191 4.985970 4.261924 3.509261 16 H 3.499603 2.130905 5.587117 4.614965 2.769052 17 O 2.902332 2.373663 3.668933 2.677272 1.450868 18 O 2.947217 3.520379 2.952939 2.674634 3.688712 19 S 2.649765 3.024781 2.496298 1.890365 2.689293 6 7 8 9 10 6 C 0.000000 7 C 1.342674 0.000000 8 H 2.213876 3.375046 0.000000 9 H 1.079709 2.161083 2.496073 0.000000 10 H 2.156881 1.083491 4.338757 2.600319 0.000000 11 C 4.157722 3.636722 4.680715 5.150193 4.328442 12 H 4.854108 4.536668 5.001448 5.789157 5.276061 13 H 4.804482 4.015439 5.606892 5.805777 4.506089 14 C 3.635942 4.154515 2.696928 4.319377 5.153312 15 H 4.536614 4.854980 3.778701 5.264059 5.796244 16 H 4.007752 4.795721 2.507040 4.490551 5.803026 17 O 2.381895 2.854598 2.020740 3.158675 3.847739 18 O 4.310692 3.890110 4.525217 5.325730 4.663915 19 S 3.035488 2.688948 3.586401 3.993276 3.484427 11 12 13 14 15 11 C 0.000000 12 H 1.080811 0.000000 13 H 1.080139 1.801792 0.000000 14 C 3.016769 2.802297 4.096064 0.000000 15 H 2.810956 2.223542 3.844470 1.082117 0.000000 16 H 4.096509 3.838605 5.175057 1.081026 1.804438 17 O 4.100465 4.690161 4.796267 3.336790 4.233212 18 O 3.422156 4.109668 3.617526 4.392358 4.757331 19 S 3.611643 4.441217 3.952513 4.167322 4.799374 16 17 18 19 16 H 0.000000 17 O 3.631294 0.000000 18 O 5.100245 2.699003 0.000000 19 S 4.791174 1.696200 1.455199 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): 1.3384325 1.1464663 0.9686912 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 352.9252493726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.308119629991E-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 6 0.000313922 -0.000693904 -0.000491349 2 6 0.000392592 -0.000773264 -0.000804833 3 1 -0.000005417 -0.000047536 0.000000754 4 6 0.000386507 -0.000547441 -0.000256877 5 6 0.001019033 -0.001031663 -0.001166045 6 6 -0.000631852 -0.001166039 -0.000610385 7 6 -0.000956448 -0.000794287 -0.000117578 8 1 0.000098121 -0.000094492 -0.000111737 9 1 -0.000160740 -0.000153319 -0.000043508 10 1 -0.000213208 -0.000084587 0.000007450 11 6 -0.000736714 0.000483689 0.001560540 12 1 -0.000093006 0.000059145 0.000232073 13 1 -0.000089862 0.000103003 0.000188009 14 6 -0.001230844 0.000809078 0.001134146 15 1 -0.000194213 0.000164365 0.000174786 16 1 -0.000126136 0.000102820 0.000139937 17 8 0.001608440 -0.000434905 -0.000731606 18 8 -0.002686599 0.002112998 -0.002967305 19 16 0.003306425 0.001986338 0.003863526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863526 RMS 0.001112607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009950055 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30405 NET REACTION COORDINATE UP TO THIS POINT = 4.56726 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803253 -0.829323 0.667902 2 6 0 -1.450202 -0.030644 -0.402345 3 1 0 0.884706 -0.726008 2.060879 4 6 0 0.418750 -0.152706 1.240004 5 6 0 -0.701830 1.268437 -0.680275 6 6 0 -0.436646 2.005386 0.613711 7 6 0 0.153121 1.274807 1.573415 8 1 0 -1.145561 1.892203 -1.481429 9 1 0 -0.701292 3.049697 0.685300 10 1 0 0.444038 1.644271 2.549446 11 6 0 -1.185826 -2.054158 1.038655 12 1 0 -2.029320 -2.571298 0.603806 13 1 0 -0.676353 -2.637147 1.791828 14 6 0 -2.503360 -0.410057 -1.127132 15 1 0 -3.022029 -1.348017 -0.978392 16 1 0 -2.922104 0.182947 -1.928169 17 8 0 0.585450 0.885520 -1.224841 18 8 0 1.727777 -1.474080 -0.678764 19 16 0 1.574835 -0.091629 -0.249227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483867 0.000000 3 H 2.190950 3.464506 0.000000 4 C 1.509437 2.491022 1.104367 0.000000 5 C 2.495690 1.524769 3.742838 2.638716 0.000000 6 C 2.858831 2.491001 3.361664 2.404435 1.512553 7 C 2.482331 2.859804 2.185429 1.489804 2.410416 8 H 3.484753 2.225887 4.850254 3.746321 1.108074 9 H 3.880398 3.351468 4.320134 3.437670 2.244478 10 H 3.348822 3.886715 2.459900 2.223602 3.447515 11 C 1.335680 2.498196 2.663837 2.496142 3.772084 12 H 2.131156 2.793320 3.744290 3.499625 4.260829 13 H 2.132496 3.493866 2.482286 2.770596 4.622287 14 C 2.507647 1.333570 4.662856 3.769388 2.502506 15 H 2.811102 2.130244 4.988651 4.264857 3.509705 16 H 3.500543 2.130787 5.588426 4.616414 2.768600 17 O 2.907174 2.379020 3.671857 2.679770 1.449229 18 O 2.938594 3.501352 2.962436 2.672312 3.663931 19 S 2.653418 3.029524 2.493052 1.886286 2.686780 6 7 8 9 10 6 C 0.000000 7 C 1.342611 0.000000 8 H 2.214719 3.376363 0.000000 9 H 1.079697 2.160788 2.496373 0.000000 10 H 2.157100 1.083407 4.340075 2.600393 0.000000 11 C 4.149909 3.627776 4.682544 5.138966 4.314780 12 H 4.845899 4.527219 5.005205 5.776320 5.260611 13 H 4.795678 4.004886 5.607975 5.793549 4.489966 14 C 3.624390 4.145915 2.696210 4.301425 5.140490 15 H 4.523749 4.844843 3.777990 5.243432 5.780402 16 H 3.994989 4.786466 2.505442 4.469953 5.789249 17 O 2.383077 2.858093 2.018823 3.160380 3.852394 18 O 4.296732 3.886931 4.498022 5.312777 4.668344 19 S 3.031203 2.685227 3.585313 3.990241 3.482043 11 12 13 14 15 11 C 0.000000 12 H 1.080745 0.000000 13 H 1.080143 1.801736 0.000000 14 C 3.021522 2.809239 4.101001 0.000000 15 H 2.817580 2.232764 3.852035 1.082086 0.000000 16 H 4.101383 3.846274 5.180222 1.081046 1.804415 17 O 4.111270 4.704313 4.806415 3.350942 4.250097 18 O 3.431487 4.118817 3.638186 4.385852 4.760916 19 S 3.623729 4.457170 3.964016 4.183753 4.820929 16 17 18 19 16 H 0.000000 17 O 3.645711 0.000000 18 O 5.091968 2.677840 0.000000 19 S 4.807983 1.698684 1.455701 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): 1.3423150 1.1432450 0.9695677 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 352.9747058462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.313601511386E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 6 0.000147524 -0.000582697 -0.000217884 2 6 0.000303125 -0.000680741 -0.000609457 3 1 -0.000012790 -0.000020437 0.000013005 4 6 0.000131326 -0.000361130 -0.000075140 5 6 0.000806603 -0.000846242 -0.000901985 6 6 -0.000508448 -0.000803559 -0.000584346 7 6 -0.000922843 -0.000506675 -0.000113487 8 1 0.000081363 -0.000090915 -0.000095934 9 1 -0.000107818 -0.000098411 -0.000060520 10 1 -0.000184100 -0.000052425 -0.000004793 11 6 -0.000712850 0.000363834 0.001228375 12 1 -0.000078342 0.000039699 0.000154758 13 1 -0.000105234 0.000086294 0.000153680 14 6 -0.000907826 0.000590963 0.001063934 15 1 -0.000142432 0.000144786 0.000162818 16 1 -0.000094197 0.000069929 0.000120285 17 8 0.001551740 -0.000038209 -0.000201315 18 8 -0.001619868 0.001734179 -0.002606924 19 16 0.002375067 0.001051758 0.002574931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606924 RMS 0.000827189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012707376 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30437 NET REACTION COORDINATE UP TO THIS POINT = 4.87163 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801977 -0.833443 0.666312 2 6 0 -1.446264 -0.036029 -0.406629 3 1 0 0.883248 -0.727438 2.062740 4 6 0 0.419340 -0.155768 1.239487 5 6 0 -0.694983 1.261170 -0.688092 6 6 0 -0.441354 1.998911 0.608403 7 6 0 0.144728 1.270719 1.572139 8 1 0 -1.137284 1.882672 -1.491972 9 1 0 -0.712372 3.041635 0.678854 10 1 0 0.425539 1.640465 2.550940 11 6 0 -1.192812 -2.051719 1.049495 12 1 0 -2.038781 -2.568253 0.618826 13 1 0 -0.687849 -2.629987 1.809281 14 6 0 -2.511924 -0.405412 -1.118138 15 1 0 -3.039487 -1.336991 -0.960905 16 1 0 -2.932556 0.189790 -1.916562 17 8 0 0.596107 0.886237 -1.225245 18 8 0 1.719092 -1.464352 -0.696749 19 16 0 1.582111 -0.088269 -0.241179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483974 0.000000 3 H 2.191172 3.464457 0.000000 4 C 1.509764 2.490887 1.104429 0.000000 5 C 2.496651 1.525245 3.743322 2.639127 0.000000 6 C 2.855807 2.486185 3.361941 2.404517 1.513106 7 C 2.478765 2.855587 2.186031 1.490280 2.411194 8 H 3.485384 2.225949 4.850897 3.746890 1.108204 9 H 3.876134 3.344980 4.320539 3.437800 2.244749 10 H 3.343477 3.880915 2.460650 2.224050 3.448299 11 C 1.335581 2.499509 2.662783 2.495950 3.773895 12 H 2.131080 2.795495 3.743226 3.499666 4.263603 13 H 2.132363 3.494863 2.480379 2.769890 4.623638 14 C 2.508264 1.333536 4.663569 3.770017 2.502740 15 H 2.812089 2.130277 4.990174 4.266204 3.510209 16 H 3.501088 2.130717 5.588964 4.616846 2.768344 17 O 2.913748 2.385789 3.673860 2.681776 1.447765 18 O 2.934582 3.484789 2.975981 2.674090 3.640921 19 S 2.657575 3.033342 2.490982 1.883870 2.684377 6 7 8 9 10 6 C 0.000000 7 C 1.342589 0.000000 8 H 2.215717 3.377398 0.000000 9 H 1.079670 2.160723 2.497244 0.000000 10 H 2.157183 1.083336 4.341223 2.600543 0.000000 11 C 4.143291 3.619499 4.684183 5.129372 4.301816 12 H 4.838478 4.518211 5.007883 5.764877 5.245879 13 H 4.788483 3.995614 5.609309 5.783231 4.475092 14 C 3.612336 4.135796 2.695314 4.283655 5.126054 15 H 4.510129 4.832773 3.777120 5.222704 5.762352 16 H 3.981766 4.775890 2.503823 4.449542 5.774066 17 O 2.382569 2.859533 2.017095 3.159660 3.854546 18 O 4.285457 3.886784 4.471446 5.301719 4.675538 19 S 3.028618 2.683476 3.583881 3.988410 3.481682 11 12 13 14 15 11 C 0.000000 12 H 1.080715 0.000000 13 H 1.080119 1.801670 0.000000 14 C 3.024734 2.814034 4.104359 0.000000 15 H 2.821835 2.238966 3.856938 1.082074 0.000000 16 H 4.104700 3.851471 5.183798 1.081054 1.804376 17 O 4.123865 4.719823 4.818788 3.367445 4.269679 18 O 3.445803 4.131700 3.665005 4.381828 4.767607 19 S 3.636094 4.472224 3.977114 4.198900 4.841124 16 17 18 19 16 H 0.000000 17 O 3.662571 0.000000 18 O 5.085466 2.658133 0.000000 19 S 4.823531 1.700074 1.455992 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): 1.3459790 1.1396120 0.9698263 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 352.9919660856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.317752131091E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 6 0.000048546 -0.000460946 -0.000078150 2 6 0.000197655 -0.000535019 -0.000449491 3 1 -0.000013085 -0.000006647 0.000013209 4 6 0.000027037 -0.000244389 -0.000032906 5 6 0.000589678 -0.000622475 -0.000667791 6 6 -0.000433774 -0.000539450 -0.000480181 7 6 -0.000757907 -0.000325552 -0.000136304 8 1 0.000063324 -0.000076267 -0.000074595 9 1 -0.000079415 -0.000066574 -0.000053945 10 1 -0.000143306 -0.000035928 -0.000016098 11 6 -0.000627002 0.000303127 0.000928397 12 1 -0.000065854 0.000033545 0.000108308 13 1 -0.000098028 0.000071686 0.000112280 14 6 -0.000612341 0.000408142 0.000911728 15 1 -0.000089566 0.000123405 0.000138346 16 1 -0.000067143 0.000042959 0.000095805 17 8 0.001285027 0.000199283 0.000070855 18 8 -0.000842691 0.001334574 -0.002069300 19 16 0.001618843 0.000396528 0.001679834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069300 RMS 0.000597398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017036293 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17624 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801248 -0.837531 0.665371 2 6 0 -1.442217 -0.041413 -0.410669 3 1 0 0.881494 -0.728092 2.064854 4 6 0 0.419372 -0.158731 1.238975 5 6 0 -0.688404 1.254088 -0.695865 6 6 0 -0.446896 1.992987 0.602816 7 6 0 0.135811 1.266996 1.570256 8 1 0 -1.129130 1.872602 -1.503040 9 1 0 -0.723982 3.034156 0.671891 10 1 0 0.406883 1.637122 2.551585 11 6 0 -1.201119 -2.048912 1.060704 12 1 0 -2.049595 -2.564354 0.633696 13 1 0 -0.701511 -2.622578 1.827430 14 6 0 -2.520228 -0.401161 -1.108297 15 1 0 -3.056416 -1.326137 -0.941534 16 1 0 -2.942977 0.195524 -1.904488 17 8 0 0.607676 0.888695 -1.223974 18 8 0 1.713528 -1.454728 -0.715689 19 16 0 1.588881 -0.086217 -0.234009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484084 0.000000 3 H 2.191381 3.464011 0.000000 4 C 1.509869 2.490100 1.104448 0.000000 5 C 2.498112 1.525743 3.743686 2.639475 0.000000 6 C 2.853298 2.481250 3.362506 2.405205 1.513563 7 C 2.475062 2.850644 2.186561 1.490923 2.411390 8 H 3.486306 2.225927 4.851401 3.747375 1.108301 9 H 3.872464 3.338701 4.321159 3.438513 2.245143 10 H 3.337857 3.874480 2.460976 2.224452 3.448521 11 C 1.335526 2.500623 2.662735 2.496108 3.776005 12 H 2.131030 2.797291 3.743174 3.499883 4.266271 13 H 2.132304 3.495732 2.480192 2.770054 4.625551 14 C 2.508228 1.333496 4.663420 3.769576 2.503104 15 H 2.811879 2.130252 4.990307 4.265977 3.510754 16 H 3.501197 2.130708 5.588857 4.616518 2.768469 17 O 2.921395 2.393455 3.674965 2.683035 1.446455 18 O 2.934682 3.471199 2.991939 2.678649 3.620408 19 S 2.661968 3.036572 2.489411 1.882203 2.682490 6 7 8 9 10 6 C 0.000000 7 C 1.342591 0.000000 8 H 2.216883 3.378163 0.000000 9 H 1.079621 2.160824 2.498736 0.000000 10 H 2.157145 1.083272 4.342208 2.600732 0.000000 11 C 4.137083 3.611408 4.685748 5.120197 4.288967 12 H 4.831040 4.509144 5.009937 5.753436 5.231154 13 H 4.782044 3.986983 5.610840 5.773597 4.460715 14 C 3.599800 4.124553 2.694619 4.265792 5.110510 15 H 4.495687 4.819102 3.776460 5.201495 5.742580 16 H 3.968358 4.764539 2.502756 4.429390 5.758155 17 O 2.380913 2.858932 2.015551 3.157629 3.854258 18 O 4.276989 3.888768 4.446544 5.293101 4.684222 19 S 3.027830 2.682903 3.582597 3.988323 3.482320 11 12 13 14 15 11 C 0.000000 12 H 1.080707 0.000000 13 H 1.080078 1.801588 0.000000 14 C 3.026499 2.816991 4.106205 0.000000 15 H 2.823737 2.242369 3.859210 1.082076 0.000000 16 H 4.106571 3.854535 5.185854 1.081050 1.804329 17 O 4.137756 4.736620 4.832605 3.385394 4.290784 18 O 3.464649 4.148880 3.696449 4.380506 4.777019 19 S 3.648636 4.486934 3.991058 4.212878 4.859710 16 17 18 19 16 H 0.000000 17 O 3.681130 0.000000 18 O 5.081300 2.640624 0.000000 19 S 4.838141 1.700956 1.456151 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): 1.3496174 1.1355914 0.9694916 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 352.9825703082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.320722380351E-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 6 -0.000011998 -0.000344971 -0.000015162 2 6 0.000079960 -0.000383698 -0.000324890 3 1 -0.000009767 -0.000001891 0.000007106 4 6 -0.000001710 -0.000164021 -0.000038015 5 6 0.000384510 -0.000409313 -0.000441949 6 6 -0.000347980 -0.000351967 -0.000333309 7 6 -0.000527459 -0.000212406 -0.000127291 8 1 0.000046091 -0.000056293 -0.000049286 9 1 -0.000058250 -0.000047120 -0.000037666 10 1 -0.000097183 -0.000026723 -0.000020972 11 6 -0.000494733 0.000276093 0.000652362 12 1 -0.000051080 0.000031822 0.000075610 13 1 -0.000079214 0.000060156 0.000072151 14 6 -0.000357994 0.000261821 0.000682981 15 1 -0.000042233 0.000099859 0.000101205 16 1 -0.000043347 0.000023745 0.000068986 17 8 0.000902886 0.000261315 0.000172159 18 8 -0.000330961 0.000952227 -0.001422377 19 16 0.001040463 0.000031365 0.000978356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422377 RMS 0.000399459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024188655 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48100 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801059 -0.841468 0.664721 2 6 0 -1.438348 -0.046727 -0.414669 3 1 0 0.879868 -0.728814 2.066413 4 6 0 0.419307 -0.161925 1.237956 5 6 0 -0.682326 1.247274 -0.703347 6 6 0 -0.453351 1.987142 0.597516 7 6 0 0.126946 1.263125 1.567909 8 1 0 -1.121269 1.862571 -1.514035 9 1 0 -0.736812 3.026590 0.665585 10 1 0 0.388972 1.633455 2.551547 11 6 0 -1.211163 -2.045151 1.072785 12 1 0 -2.062766 -2.558755 0.649798 13 1 0 -0.717489 -2.614215 1.846687 14 6 0 -2.528255 -0.397259 -1.098294 15 1 0 -3.072511 -1.315665 -0.921584 16 1 0 -2.953329 0.200455 -1.892453 17 8 0 0.619413 0.892407 -1.221476 18 8 0 1.711273 -1.445264 -0.734737 19 16 0 1.595414 -0.085043 -0.227838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484194 0.000000 3 H 2.191563 3.463399 0.000000 4 C 1.509858 2.489040 1.104455 0.000000 5 C 2.499710 1.526218 3.743921 2.639715 0.000000 6 C 2.850693 2.476158 3.363264 2.406279 1.513961 7 C 2.471084 2.845430 2.187057 1.491681 2.411177 8 H 3.487311 2.225884 4.851745 3.747720 1.108366 9 H 3.868592 3.332323 4.321925 3.439600 2.245642 10 H 3.331896 3.867886 2.461026 2.224821 3.448354 11 C 1.335499 2.501566 2.663166 2.496449 3.778145 12 H 2.131010 2.798799 3.743605 3.500202 4.268779 13 H 2.132290 3.496479 2.480839 2.770666 4.627636 14 C 2.507738 1.333460 4.662681 3.768497 2.503583 15 H 2.810822 2.130178 4.989371 4.264684 3.511306 16 H 3.501001 2.130755 5.588342 4.615783 2.768981 17 O 2.929471 2.401518 3.675107 2.683367 1.445308 18 O 2.938514 3.460992 3.008485 2.684707 3.602786 19 S 2.666819 3.039751 2.487978 1.880874 2.681284 6 7 8 9 10 6 C 0.000000 7 C 1.342612 0.000000 8 H 2.218170 3.378721 0.000000 9 H 1.079554 2.161036 2.500698 0.000000 10 H 2.157043 1.083210 4.343072 2.600974 0.000000 11 C 4.130321 3.602829 4.687218 5.110126 4.275432 12 H 4.822669 4.499393 5.011658 5.740600 5.215582 13 H 4.775215 3.978009 5.612406 5.763164 4.445648 14 C 3.586972 4.112859 2.694306 4.247738 5.094639 15 H 4.480647 4.804608 3.776179 5.179747 5.722046 16 H 3.955008 4.753048 2.502454 4.409483 5.742264 17 O 2.378655 2.856681 2.014146 3.155168 3.852006 18 O 4.271054 3.891998 4.424068 5.286918 4.693256 19 S 3.028629 2.683032 3.581602 3.989955 3.483348 11 12 13 14 15 11 C 0.000000 12 H 1.080710 0.000000 13 H 1.080033 1.801497 0.000000 14 C 3.027187 2.818611 4.106906 0.000000 15 H 2.823876 2.243680 3.859493 1.082086 0.000000 16 H 4.107375 3.856084 5.186764 1.081037 1.804276 17 O 4.152577 4.754605 4.847405 3.403855 4.312288 18 O 3.488214 4.171351 3.732169 4.382247 4.789186 19 S 3.662038 4.502420 4.006231 4.226088 4.877012 16 17 18 19 16 H 0.000000 17 O 3.700472 0.000000 18 O 5.080080 2.625601 0.000000 19 S 4.852167 1.701559 1.456219 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): 1.3534512 1.1309932 0.9686065 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 352.9492337520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.chk" B after Tr= -0.000854 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) = -0.322589745647E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 6 -0.000053527 -0.000254705 0.000019259 2 6 -0.000031943 -0.000242201 -0.000215216 3 1 -0.000004469 -0.000002433 -0.000000470 4 6 0.000000768 -0.000103960 -0.000046765 5 6 0.000201092 -0.000217595 -0.000224823 6 6 -0.000219486 -0.000207226 -0.000174941 7 6 -0.000279113 -0.000136676 -0.000079941 8 1 0.000028711 -0.000033876 -0.000022459 9 1 -0.000034691 -0.000033176 -0.000019635 10 1 -0.000052092 -0.000021087 -0.000019669 11 6 -0.000324036 0.000258010 0.000387632 12 1 -0.000031683 0.000031155 0.000048245 13 1 -0.000054581 0.000050570 0.000033214 14 6 -0.000131274 0.000143130 0.000405435 15 1 -0.000002267 0.000074362 0.000055857 16 1 -0.000019804 0.000010632 0.000040619 17 8 0.000469993 0.000193854 0.000147622 18 8 -0.000027702 0.000596709 -0.000743332 19 16 0.000566105 -0.000105485 0.000409370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743332 RMS 0.000221374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039946372 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 5.78568 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801955 -0.845131 0.664383 2 6 0 -1.435136 -0.051939 -0.418705 3 1 0 0.879274 -0.731561 2.065811 4 6 0 0.419659 -0.166279 1.235712 5 6 0 -0.677345 1.240982 -0.709654 6 6 0 -0.459990 1.980685 0.593721 7 6 0 0.119289 1.257929 1.565702 8 1 0 -1.114662 1.853817 -1.523135 9 1 0 -0.750004 3.018238 0.661951 10 1 0 0.373660 1.627645 2.551500 11 6 0 -1.225051 -2.039104 1.087498 12 1 0 -2.081618 -2.549203 0.670288 13 1 0 -0.738069 -2.603420 1.869023 14 6 0 -2.535164 -0.394178 -1.090118 15 1 0 -3.086359 -1.306703 -0.904689 16 1 0 -2.962117 0.204426 -1.882579 17 8 0 0.629659 0.896543 -1.218760 18 8 0 1.714236 -1.435744 -0.752728 19 16 0 1.601772 -0.083839 -0.223454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484302 0.000000 3 H 2.191673 3.462831 0.000000 4 C 1.509833 2.488058 1.104471 0.000000 5 C 2.501075 1.526612 3.743955 2.639745 0.000000 6 C 2.847309 2.471330 3.364069 2.407361 1.514328 7 C 2.466563 2.840751 2.187638 1.492477 2.410842 8 H 3.488172 2.225843 4.851855 3.747821 1.108405 9 H 3.863719 3.326141 4.322773 3.440706 2.246156 10 H 3.325342 3.861976 2.461178 2.225214 3.448078 11 C 1.335517 2.502320 2.663634 2.496900 3.780040 12 H 2.131064 2.800030 3.744087 3.500631 4.271033 13 H 2.132327 3.497092 2.481609 2.771475 4.629546 14 C 2.507120 1.333412 4.661771 3.767281 2.503996 15 H 2.809544 2.130059 4.988076 4.263102 3.511707 16 H 3.500698 2.130803 5.587678 4.614929 2.769546 17 O 2.937546 2.408959 3.674430 2.682931 1.444330 18 O 2.947583 3.456158 3.022780 2.690979 3.589761 19 S 2.673148 3.043345 2.486420 1.879721 2.680656 6 7 8 9 10 6 C 0.000000 7 C 1.342642 0.000000 8 H 2.219407 3.379147 0.000000 9 H 1.079481 2.161278 2.502689 0.000000 10 H 2.156967 1.083139 4.343835 2.601300 0.000000 11 C 4.121630 3.592542 4.688541 5.097398 4.259604 12 H 4.812008 4.487763 5.013251 5.724479 5.197442 13 H 4.766313 3.967000 5.613868 5.749800 4.427599 14 C 3.575141 4.102312 2.694218 4.230973 5.080394 15 H 4.466538 4.791278 3.776102 5.159266 5.703277 16 H 3.943069 4.742950 2.502555 4.391539 5.728351 17 O 2.376507 2.853823 2.012877 3.153115 3.849013 18 O 4.267572 3.895492 4.406518 5.283158 4.701002 19 S 3.029999 2.683129 3.580879 3.992202 3.483936 11 12 13 14 15 11 C 0.000000 12 H 1.080728 0.000000 13 H 1.079993 1.801396 0.000000 14 C 3.027242 2.819373 4.106923 0.000000 15 H 2.823063 2.243627 3.858680 1.082082 0.000000 16 H 4.107576 3.856796 5.186994 1.081022 1.804222 17 O 4.168548 4.774169 4.863623 3.420324 4.331481 18 O 3.519927 4.203960 3.775030 4.388177 4.804733 19 S 3.678666 4.521521 4.025122 4.238120 4.892652 16 17 18 19 16 H 0.000000 17 O 3.717598 0.000000 18 O 5.082814 2.614011 0.000000 19 S 4.864655 1.701994 1.456168 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): 1.3576157 1.1251706 0.9672375 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 352.8827177758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\IRC 1.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) = -0.323430351839E-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=7.48D-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 6 -0.000095453 -0.000227364 0.000066953 2 6 -0.000091970 -0.000109544 -0.000090784 3 1 0.000000413 -0.000004385 -0.000004247 4 6 0.000001020 -0.000053512 -0.000031219 5 6 0.000049106 -0.000050861 -0.000033434 6 6 -0.000051820 -0.000073333 -0.000034900 7 6 -0.000049457 -0.000064970 -0.000012859 8 1 0.000009892 -0.000010511 0.000000101 9 1 -0.000006622 -0.000019067 -0.000004829 10 1 -0.000012117 -0.000014246 -0.000013294 11 6 -0.000103370 0.000251555 0.000108303 12 1 -0.000000011 0.000034330 0.000021598 13 1 -0.000026057 0.000043747 -0.000007563 14 6 0.000051790 0.000032111 0.000111122 15 1 0.000023641 0.000040544 0.000010217 16 1 0.000001659 0.000000297 0.000010969 17 8 0.000065967 0.000058717 0.000045632 18 8 0.000087546 0.000265905 -0.000147053 19 16 0.000145843 -0.000099414 0.000005289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265905 RMS 0.000080655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103854378 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30109 NET REACTION COORDINATE UP TO THIS POINT = 6.08677 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001283 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08677 2 -0.04179 -5.78568 3 -0.04161 -5.48100 4 -0.04131 -5.17624 5 -0.04090 -4.87163 6 -0.04035 -4.56726 7 -0.03963 -4.26321 8 -0.03870 -3.95966 9 -0.03745 -3.65632 10 -0.03574 -3.35249 11 -0.03346 -3.04836 12 -0.03054 -2.74427 13 -0.02691 -2.43996 14 -0.02261 -2.13527 15 -0.01785 -1.83034 16 -0.01299 -1.52531 17 -0.00846 -1.22025 18 -0.00469 -0.91517 19 -0.00199 -0.61010 20 -0.00046 -0.30507 21 0.00000 0.00000 22 -0.00036 0.30500 23 -0.00126 0.60998 24 -0.00246 0.91499 25 -0.00380 1.22002 26 -0.00518 1.52508 27 -0.00654 1.83014 28 -0.00783 2.13523 29 -0.00906 2.44032 30 -0.01020 2.74542 31 -0.01126 3.05052 32 -0.01224 3.35563 33 -0.01314 3.66074 34 -0.01396 3.96584 35 -0.01471 4.27094 36 -0.01540 4.57603 37 -0.01602 4.88111 38 -0.01659 5.18619 39 -0.01712 5.49126 40 -0.01759 5.79633 41 -0.01803 6.10141 42 -0.01843 6.40648 43 -0.01880 6.71157 44 -0.01913 7.01665 45 -0.01944 7.32175 46 -0.01972 7.62685 47 -0.01998 7.93195 48 -0.02022 8.23705 49 -0.02044 8.54216 50 -0.02064 8.84726 51 -0.02083 9.15236 52 -0.02100 9.45745 53 -0.02116 9.76255 54 -0.02131 10.06764 55 -0.02144 10.37273 56 -0.02157 10.67783 57 -0.02169 10.98292 58 -0.02180 11.28801 59 -0.02191 11.59311 60 -0.02200 11.89820 61 -0.02209 12.20330 62 -0.02218 12.50839 63 -0.02226 12.81349 64 -0.02233 13.11858 65 -0.02240 13.42367 66 -0.02246 13.72876 67 -0.02252 14.03386 68 -0.02258 14.33895 69 -0.02263 14.64404 70 -0.02268 14.94913 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801955 -0.845131 0.664383 2 6 0 -1.435136 -0.051939 -0.418705 3 1 0 0.879274 -0.731561 2.065811 4 6 0 0.419659 -0.166279 1.235712 5 6 0 -0.677345 1.240982 -0.709654 6 6 0 -0.459990 1.980685 0.593721 7 6 0 0.119289 1.257929 1.565702 8 1 0 -1.114662 1.853817 -1.523135 9 1 0 -0.750004 3.018238 0.661951 10 1 0 0.373660 1.627645 2.551500 11 6 0 -1.225051 -2.039104 1.087498 12 1 0 -2.081618 -2.549203 0.670288 13 1 0 -0.738069 -2.603420 1.869023 14 6 0 -2.535164 -0.394178 -1.090118 15 1 0 -3.086359 -1.306703 -0.904689 16 1 0 -2.962117 0.204426 -1.882579 17 8 0 0.629659 0.896543 -1.218760 18 8 0 1.714236 -1.435744 -0.752728 19 16 0 1.601772 -0.083839 -0.223454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484302 0.000000 3 H 2.191673 3.462831 0.000000 4 C 1.509833 2.488058 1.104471 0.000000 5 C 2.501075 1.526612 3.743955 2.639745 0.000000 6 C 2.847309 2.471330 3.364069 2.407361 1.514328 7 C 2.466563 2.840751 2.187638 1.492477 2.410842 8 H 3.488172 2.225843 4.851855 3.747821 1.108405 9 H 3.863719 3.326141 4.322773 3.440706 2.246156 10 H 3.325342 3.861976 2.461178 2.225214 3.448078 11 C 1.335517 2.502320 2.663634 2.496900 3.780040 12 H 2.131064 2.800030 3.744087 3.500631 4.271033 13 H 2.132327 3.497092 2.481609 2.771475 4.629546 14 C 2.507120 1.333412 4.661771 3.767281 2.503996 15 H 2.809544 2.130059 4.988076 4.263102 3.511707 16 H 3.500698 2.130803 5.587678 4.614929 2.769546 17 O 2.937546 2.408959 3.674430 2.682931 1.444330 18 O 2.947583 3.456158 3.022780 2.690979 3.589761 19 S 2.673148 3.043345 2.486420 1.879721 2.680656 6 7 8 9 10 6 C 0.000000 7 C 1.342642 0.000000 8 H 2.219407 3.379147 0.000000 9 H 1.079481 2.161278 2.502689 0.000000 10 H 2.156967 1.083139 4.343835 2.601300 0.000000 11 C 4.121630 3.592542 4.688541 5.097398 4.259604 12 H 4.812008 4.487763 5.013251 5.724479 5.197442 13 H 4.766313 3.967000 5.613868 5.749800 4.427599 14 C 3.575141 4.102312 2.694218 4.230973 5.080394 15 H 4.466538 4.791278 3.776102 5.159266 5.703277 16 H 3.943069 4.742950 2.502555 4.391539 5.728351 17 O 2.376507 2.853823 2.012877 3.153115 3.849013 18 O 4.267572 3.895492 4.406518 5.283158 4.701002 19 S 3.029999 2.683129 3.580879 3.992202 3.483936 11 12 13 14 15 11 C 0.000000 12 H 1.080728 0.000000 13 H 1.079993 1.801396 0.000000 14 C 3.027242 2.819373 4.106923 0.000000 15 H 2.823063 2.243627 3.858680 1.082082 0.000000 16 H 4.107576 3.856796 5.186994 1.081022 1.804222 17 O 4.168548 4.774169 4.863623 3.420324 4.331481 18 O 3.519927 4.203960 3.775030 4.388177 4.804733 19 S 3.678666 4.521521 4.025122 4.238120 4.892652 16 17 18 19 16 H 0.000000 17 O 3.717598 0.000000 18 O 5.082814 2.614011 0.000000 19 S 4.864655 1.701994 1.456168 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): 1.3576157 1.1251706 0.9672375 ********************************************************************** 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 C 1S 0.20811 -0.17408 -0.39796 -0.10848 0.30671 2 1PX 0.05707 0.00959 0.03559 0.12674 0.03868 3 1PY 0.05953 -0.06299 0.04833 0.05783 -0.13875 4 1PZ -0.01904 0.02160 -0.01530 0.09778 0.10470 5 2 C 1S 0.17640 -0.24558 -0.24823 -0.37128 -0.21098 6 1PX 0.07221 -0.04679 0.05384 0.10253 0.08247 7 1PY 0.02127 -0.04851 0.10305 0.04750 -0.11922 8 1PZ 0.03064 -0.01586 -0.06193 0.08778 0.11283 9 3 H 1S 0.08824 -0.03145 -0.09492 0.10493 0.10553 10 4 C 1S 0.28140 -0.14103 -0.20694 0.26595 0.20109 11 1PX -0.00672 0.08515 0.08487 0.00797 -0.03492 12 1PY 0.02495 -0.07441 0.04822 0.12072 -0.10119 13 1PZ -0.09774 -0.00042 -0.00625 0.03994 -0.01328 14 5 C 1S 0.22306 -0.33491 0.13693 -0.14068 -0.26819 15 1PX 0.07198 -0.05149 0.18664 0.01752 0.13717 16 1PY -0.06150 0.03603 0.01636 0.10769 -0.03671 17 1PZ 0.04765 -0.05246 -0.07966 0.12197 -0.06966 18 6 C 1S 0.17454 -0.27817 0.00421 0.27863 -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 0.02252 -0.06272 0.13591 0.02169 22 7 C 1S 0.19181 -0.24153 -0.09590 0.42687 -0.11565 23 1PX -0.00756 0.03722 0.01194 -0.01251 0.05849 24 1PY -0.04696 0.00674 0.05353 -0.00244 -0.11347 25 1PZ -0.08152 0.09094 -0.00663 -0.06168 0.06227 26 8 H 1S 0.05763 -0.11253 0.05399 -0.08255 -0.13249 27 9 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 28 10 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03782 29 11 C 1S 0.06570 -0.06144 -0.30825 -0.13084 0.34951 30 1PX 0.02371 -0.00669 -0.03339 0.02048 0.05713 31 1PY 0.04430 -0.04102 -0.11313 -0.03331 0.08803 32 1PZ -0.01493 0.01468 0.04231 0.04567 -0.01291 33 12 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 34 13 H 1S 0.02311 -0.01704 -0.10989 -0.03152 0.14801 35 14 C 1S 0.04764 -0.10521 -0.19956 -0.38180 -0.23704 36 1PX 0.03543 -0.05377 -0.05805 -0.10349 -0.05518 37 1PY 0.01054 -0.02410 0.00550 -0.02693 -0.06227 38 1PZ 0.01877 -0.03005 -0.06085 -0.05851 -0.01254 39 15 H 1S 0.01416 -0.03205 -0.08986 -0.14786 -0.06663 40 16 H 1S 0.01486 -0.03807 -0.05941 -0.14491 -0.11210 41 17 O 1S 0.30020 -0.21735 0.60764 -0.26348 0.34156 42 1PX -0.02977 0.13637 -0.06788 0.07483 0.08352 43 1PY -0.07599 -0.05543 -0.00758 0.01338 -0.05796 44 1PZ 0.12992 -0.07162 0.09980 -0.00236 0.04072 45 18 O 1S 0.39600 0.50358 -0.05789 -0.05224 -0.24435 46 1PX -0.04682 -0.01211 -0.00383 0.00165 -0.01695 47 1PY 0.21416 0.20610 0.00223 -0.01266 -0.04235 48 1PZ 0.08674 0.08150 -0.02623 0.01241 -0.01898 49 19 S 1S 0.52364 0.27504 0.07017 0.03552 0.07389 50 1PX -0.14594 0.07307 -0.05911 -0.00698 -0.10339 51 1PY -0.14697 -0.26461 0.11380 0.00932 0.13394 52 1PZ -0.05746 -0.10071 -0.10509 0.10327 0.01279 53 1D 0 -0.01491 -0.01652 -0.00268 0.00807 0.01246 54 1D+1 -0.00672 -0.00136 0.01885 -0.01451 0.00629 55 1D-1 0.02276 0.03451 -0.01376 0.00207 -0.03077 56 1D+2 -0.03472 -0.05254 0.00171 0.00510 0.02155 57 1D-2 -0.02228 -0.00611 -0.01639 0.00256 -0.00420 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 C 1S 0.13953 -0.08591 0.09968 -0.23476 0.21488 2 1PX -0.07729 -0.15232 -0.08659 0.08624 0.15147 3 1PY -0.17371 -0.18297 0.04879 -0.18632 0.04739 4 1PZ 0.05918 0.02532 -0.15205 0.14708 0.08736 5 2 C 1S -0.13216 -0.09613 0.13744 -0.23198 -0.18931 6 1PX 0.14949 -0.19931 0.08672 -0.12404 -0.06407 7 1PY 0.07405 -0.14203 -0.03919 0.11993 -0.14889 8 1PZ 0.08708 -0.04982 0.13369 -0.17891 0.08559 9 3 H 1S -0.10405 -0.11230 -0.21293 0.12256 0.08040 10 4 C 1S -0.25260 -0.25438 -0.25930 0.11552 0.14289 11 1PX -0.08588 0.01100 -0.00360 0.21808 -0.12416 12 1PY -0.08722 0.10478 -0.02868 -0.07066 -0.23460 13 1PZ -0.00021 0.06159 -0.23451 -0.01218 -0.05288 14 5 C 1S 0.29189 -0.27859 -0.07672 0.18796 -0.12187 15 1PX 0.03992 0.07786 -0.09428 -0.04820 0.12512 16 1PY 0.11831 0.06821 -0.01731 0.18911 0.20844 17 1PZ 0.01651 0.03654 0.23012 -0.01685 0.08417 18 6 C 1S 0.24430 0.25829 0.20502 0.09708 0.25348 19 1PX -0.04884 0.08506 -0.04251 -0.04655 -0.06382 20 1PY 0.02930 0.05342 0.03454 0.07020 0.16355 21 1PZ -0.11689 0.22119 -0.02378 -0.17787 -0.08642 22 7 C 1S -0.12275 0.29727 -0.19205 -0.15758 -0.23565 23 1PX -0.08465 -0.05213 -0.09291 0.05511 -0.09958 24 1PY 0.13003 0.21702 0.15019 -0.02839 0.02034 25 1PZ -0.05903 -0.00131 -0.15578 -0.04992 -0.15700 26 8 H 1S 0.14462 -0.12889 -0.11377 0.16719 -0.05045 27 9 H 1S 0.13020 0.14227 0.11794 0.08611 0.22393 28 10 H 1S -0.07065 0.16940 -0.15579 -0.09618 -0.21028 29 11 C 1S 0.35691 0.25823 -0.04413 0.22980 -0.22849 30 1PX 0.01480 -0.05393 -0.02754 0.00431 0.12370 31 1PY 0.03122 -0.03606 0.03865 -0.14157 0.20390 32 1PZ -0.00479 -0.01187 -0.06235 0.08152 -0.03247 33 12 H 1S 0.14635 0.15922 -0.00999 0.13138 -0.21014 34 13 H 1S 0.15722 0.11117 -0.06635 0.18522 -0.15601 35 14 C 1S -0.34432 0.26684 -0.15440 0.18246 0.19668 36 1PX -0.02462 -0.04862 0.06277 -0.11464 -0.18064 37 1PY -0.00828 -0.05493 -0.01109 0.02238 -0.10045 38 1PZ -0.01125 0.00303 0.07173 -0.10789 -0.06536 39 15 H 1S -0.14334 0.16642 -0.07916 0.10403 0.18410 40 16 H 1S -0.15035 0.11527 -0.12062 0.16474 0.13536 41 17 O 1S -0.03295 0.24655 -0.16074 -0.17594 0.11018 42 1PX -0.18137 0.17119 0.27495 0.00608 0.03988 43 1PY 0.12200 -0.03557 -0.18558 0.02291 0.10578 44 1PZ -0.03170 -0.01271 0.13986 0.08208 -0.03406 45 18 O 1S 0.26462 0.07049 -0.32553 -0.28459 0.10181 46 1PX 0.01837 0.01457 -0.03381 -0.01686 -0.00609 47 1PY -0.00584 0.01735 0.10575 0.08463 -0.07541 48 1PZ -0.00460 -0.03636 0.00233 0.07509 -0.00582 49 19 S 1S -0.21734 -0.00731 0.33795 0.32134 -0.14076 50 1PX 0.09798 0.03791 -0.07822 -0.03389 -0.01793 51 1PY -0.12317 0.05642 0.13386 0.03897 -0.03156 52 1PZ -0.06542 -0.14832 -0.07661 0.14291 0.01893 53 1D 0 -0.01979 -0.00396 0.00232 0.01194 -0.00226 54 1D+1 0.00134 0.02277 0.01971 -0.01373 -0.00832 55 1D-1 0.02455 -0.00554 -0.02791 -0.00942 -0.00907 56 1D+2 -0.02000 -0.01600 0.01248 0.00900 -0.00123 57 1D-2 0.00583 -0.01435 -0.01091 0.00326 0.00774 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S 0.06084 -0.09493 -0.17938 0.07954 -0.00305 2 1PX 0.01743 0.13485 -0.11967 -0.22254 0.05443 3 1PY -0.07635 0.08512 0.08146 -0.02464 0.18645 4 1PZ 0.05730 0.17528 -0.15278 0.02347 -0.18156 5 2 C 1S 0.13295 0.04533 0.16886 -0.09427 -0.01327 6 1PX -0.08946 -0.02579 -0.15063 -0.05416 0.31131 7 1PY 0.03758 0.26683 -0.16641 -0.05262 0.02573 8 1PZ -0.09699 -0.07269 0.03884 0.18259 0.14095 9 3 H 1S 0.19357 0.05855 0.21349 -0.02080 0.03604 10 4 C 1S 0.03929 0.09299 0.18188 -0.02272 0.02711 11 1PX 0.06243 -0.18005 0.26704 -0.05875 0.00922 12 1PY -0.22528 -0.01333 0.04419 0.23451 -0.07105 13 1PZ 0.17717 0.11305 0.13351 0.18782 -0.01232 14 5 C 1S 0.00311 -0.00701 -0.10556 0.15526 0.04805 15 1PX -0.23277 -0.25242 0.08748 -0.12641 -0.04898 16 1PY 0.05707 -0.07969 0.08429 0.33817 -0.12658 17 1PZ -0.18523 0.22090 0.13647 0.06099 0.01081 18 6 C 1S 0.07353 0.04208 0.12472 -0.08088 -0.01294 19 1PX -0.13841 -0.11899 -0.03869 -0.09729 -0.15810 20 1PY 0.35320 -0.09853 0.13214 -0.08747 0.28921 21 1PZ 0.08224 -0.05369 -0.14448 -0.29877 -0.04584 22 7 C 1S 0.00905 -0.06905 -0.12736 0.07230 -0.03175 23 1PX 0.01887 -0.10325 0.08440 0.11433 0.07381 24 1PY 0.14574 -0.15045 -0.13634 -0.25544 0.03190 25 1PZ 0.29468 -0.09481 -0.10436 0.16176 0.32136 26 8 H 1S 0.17244 -0.06864 -0.11851 0.20887 -0.01398 27 9 H 1S 0.28087 -0.02016 0.15038 -0.08983 0.21573 28 10 H 1S 0.21426 -0.13995 -0.14544 0.10113 0.21357 29 11 C 1S -0.06502 0.07400 0.03143 -0.03945 0.00610 30 1PX 0.11508 0.06366 -0.19441 -0.12082 -0.17361 31 1PY 0.13287 -0.14342 -0.21190 0.19790 -0.22892 32 1PZ 0.00895 0.19928 -0.02801 -0.13749 -0.05588 33 12 H 1S -0.13847 -0.00257 0.18868 0.01808 0.19626 34 13 H 1S -0.03661 0.19338 0.02678 -0.18969 0.00922 35 14 C 1S -0.10177 0.00688 -0.07303 -0.00691 0.00781 36 1PX 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0.18335 0.18890 0.20156 0.20272 1 1 C 1S 0.41378 -0.02649 -0.04264 0.00286 0.19245 2 1PX -0.01126 -0.03293 0.07183 -0.00715 -0.15908 3 1PY 0.29932 0.04545 0.10139 -0.05277 -0.23142 4 1PZ -0.13017 -0.07576 0.01595 0.01152 0.00024 5 2 C 1S -0.33799 -0.03049 -0.16501 -0.12761 -0.29871 6 1PX -0.17952 -0.01637 0.12665 0.17233 0.26960 7 1PY 0.06716 0.05669 0.01991 0.02567 0.14045 8 1PZ -0.25329 -0.05318 0.06940 0.11506 0.14287 9 3 H 1S -0.05965 -0.09796 0.52348 0.03967 -0.23333 10 4 C 1S -0.26876 0.11102 -0.34017 -0.00770 0.14235 11 1PX 0.28970 -0.03985 -0.06944 -0.02494 0.02542 12 1PY -0.17088 0.05879 0.12598 0.05443 -0.08431 13 1PZ 0.07140 0.06391 -0.23833 -0.01421 0.13771 14 5 C 1S 0.18941 -0.29241 -0.11717 0.14637 -0.06794 15 1PX -0.07935 0.07802 0.04476 -0.13422 0.01899 16 1PY -0.03684 -0.18934 -0.10925 0.15905 -0.08621 17 1PZ 0.12409 0.17114 0.22021 -0.15476 0.04349 18 6 C 1S -0.03744 0.31084 -0.24268 0.09697 -0.02858 19 1PX 0.11217 0.16435 -0.01540 0.11671 -0.07709 20 1PY -0.02433 -0.28469 0.01365 -0.12045 0.13873 21 1PZ 0.18934 0.21041 -0.07991 0.20401 -0.11293 22 7 C 1S 0.11858 -0.40213 0.05786 -0.38203 0.07518 23 1PX 0.06971 0.15149 -0.08670 0.00880 -0.06562 24 1PY -0.31299 -0.12925 -0.04650 -0.19910 0.08235 25 1PZ 0.07770 0.26271 -0.22798 -0.14284 -0.11755 26 8 H 1S -0.08736 0.47674 0.29822 -0.31870 0.11927 27 9 H 1S 0.10923 0.03775 0.18648 0.05064 -0.11545 28 10 H 1S -0.10504 0.10039 0.17544 0.44878 0.03289 29 11 C 1S -0.08028 0.03323 0.02590 -0.01314 -0.12734 30 1PX -0.01412 -0.00730 0.05760 -0.00463 -0.16386 31 1PY -0.04590 0.05336 0.10413 -0.03527 -0.26731 32 1PZ -0.01592 -0.03667 -0.02673 0.02589 0.04103 33 12 H 1S 0.03485 -0.03151 0.06889 -0.00251 -0.15562 34 13 H 1S 0.09318 0.04437 0.00411 -0.02572 0.02846 35 14 C 1S 0.06949 -0.00990 0.09769 0.08901 0.16812 36 1PX 0.01265 0.00468 0.17425 0.19001 0.36014 37 1PY 0.05578 0.02090 0.05153 0.05189 0.17848 38 1PZ -0.00600 -0.01011 0.11513 0.12411 0.16411 39 15 H 1S 0.00600 0.03760 0.02853 0.04261 0.17650 40 16 H 1S -0.12444 -0.03242 0.03645 0.07133 0.01049 41 17 O 1S 0.00313 0.00698 0.00654 0.00218 0.00524 42 1PX -0.00524 -0.03492 -0.01314 -0.04152 0.02027 43 1PY 0.01759 0.02196 0.02011 0.01054 -0.00525 44 1PZ -0.02547 0.01774 -0.02018 -0.03280 0.03861 45 18 O 1S 0.00353 -0.00163 -0.00406 -0.00840 0.00349 46 1PX 0.02253 0.00780 0.02080 -0.07419 0.02224 47 1PY 0.00348 -0.01193 -0.00647 -0.02122 -0.00221 48 1PZ 0.00000 0.02706 -0.00444 -0.04616 0.04905 49 19 S 1S 0.00416 0.00435 0.00028 0.02080 -0.00630 50 1PX -0.04392 -0.00284 -0.02033 0.02498 -0.00059 51 1PY 0.02170 -0.00045 -0.01468 0.00223 -0.00096 52 1PZ -0.00048 -0.02154 0.01077 -0.00351 -0.00752 53 1D 0 0.02163 0.00591 -0.09429 -0.05555 0.15473 54 1D+1 0.01750 -0.07832 0.03085 -0.02439 -0.09296 55 1D-1 -0.00181 0.08548 0.07973 -0.12749 0.11162 56 1D+2 -0.04373 0.06406 0.07778 -0.09544 0.04850 57 1D-2 0.03012 0.06899 0.05107 -0.37321 0.16359 46 47 48 49 50 V V V V V Eigenvalues -- 0.20393 0.20427 0.20697 0.20976 0.21186 1 1 C 1S -0.26571 -0.03968 0.21712 -0.07039 -0.00902 2 1PX 0.03897 0.04378 -0.05941 0.01676 -0.04562 3 1PY 0.24749 0.09412 -0.26700 0.01690 -0.06884 4 1PZ -0.10480 -0.03241 0.14165 -0.02128 0.00615 5 2 C 1S -0.20741 0.09467 0.08231 -0.00202 -0.00046 6 1PX 0.17806 -0.12002 -0.01646 0.04554 0.01913 7 1PY 0.01903 -0.04239 0.00164 0.00518 -0.05610 8 1PZ 0.14487 -0.07979 -0.00239 0.04220 0.04085 9 3 H 1S -0.07229 -0.24230 0.28802 0.05897 -0.14546 10 4 C 1S 0.08187 0.10019 -0.11096 -0.02673 0.17162 11 1PX 0.00345 0.09327 -0.02796 -0.10336 0.03385 12 1PY -0.04788 -0.05643 0.17998 0.02473 0.02615 13 1PZ -0.01572 0.16741 -0.19298 0.01126 0.05393 14 5 C 1S 0.06324 0.06687 0.06105 0.08713 -0.01840 15 1PX -0.09485 0.04171 -0.00572 -0.03454 -0.03809 16 1PY 0.00011 0.04179 0.06637 0.10234 0.01588 17 1PZ -0.15376 0.06163 -0.13357 -0.17877 0.03639 18 6 C 1S 0.12616 -0.16113 0.17713 -0.13004 -0.27921 19 1PX 0.01679 -0.02145 0.05009 0.08496 0.07140 20 1PY -0.02966 0.06724 -0.05287 -0.32559 -0.30618 21 1PZ 0.00534 0.02487 0.11192 -0.00413 -0.07417 22 7 C 1S 0.02090 -0.17512 -0.12370 -0.01257 0.00976 23 1PX 0.06639 -0.13032 0.06922 0.04540 -0.04242 24 1PY 0.00692 -0.04949 -0.07744 0.05808 0.17648 25 1PZ 0.16298 -0.40954 0.15139 0.12183 0.03406 26 8 H 1S -0.16906 -0.00803 -0.14633 -0.21691 0.00799 27 9 H 1S -0.06239 0.05399 -0.07944 0.39664 0.48064 28 10 H 1S -0.15622 0.49203 -0.02511 -0.11332 -0.07352 29 11 C 1S 0.15739 0.05165 -0.13482 0.02480 -0.01134 30 1PX 0.06668 0.04019 -0.04583 0.02225 0.04997 31 1PY 0.31424 0.08567 -0.32196 0.05940 -0.04825 32 1PZ -0.16154 -0.01924 0.16546 -0.01108 0.07376 33 12 H 1S -0.00033 0.02881 -0.00527 0.01797 0.04219 34 13 H 1S 0.12705 0.00497 -0.16472 0.00470 -0.08409 35 14 C 1S 0.10366 -0.04077 -0.02744 -0.00168 0.00308 36 1PX 0.24202 -0.15165 -0.04516 0.04689 0.03275 37 1PY -0.00704 -0.04682 0.02126 0.00688 0.28499 38 1PZ 0.20294 -0.09011 -0.05673 0.03209 -0.17206 39 15 H 1S -0.01451 -0.06542 0.03207 0.02054 0.27511 40 16 H 1S 0.16373 -0.05928 -0.04349 0.04279 -0.26407 41 17 O 1S 0.00328 0.00306 -0.00033 0.01265 -0.00092 42 1PX 0.02198 0.04701 0.05850 0.08801 -0.05275 43 1PY 0.01350 -0.01908 -0.01018 -0.05072 0.01914 44 1PZ 0.02395 0.03210 0.03233 0.08296 -0.03652 45 18 O 1S 0.00719 0.00726 0.00726 0.00949 -0.00352 46 1PX 0.09388 0.10243 0.10428 -0.00374 0.01332 47 1PY 0.04833 0.02560 0.04275 -0.01445 0.01761 48 1PZ -0.02925 0.04562 0.00950 0.13373 -0.07277 49 19 S 1S -0.02236 -0.02355 -0.03582 -0.02047 0.00585 50 1PX -0.03204 -0.03928 -0.03478 0.01794 -0.00497 51 1PY -0.00723 -0.01700 -0.02538 -0.00878 0.00159 52 1PZ 0.00823 0.00097 0.00919 0.02532 -0.01958 53 1D 0 -0.23154 0.08672 -0.13638 0.50019 -0.32435 54 1D+1 0.26751 0.18246 0.30647 -0.20593 0.14143 55 1D-1 -0.08890 0.12480 0.06602 0.39825 -0.23259 56 1D+2 0.01532 0.07822 0.12799 0.21669 -0.09562 57 1D-2 0.38339 0.45034 0.43693 0.09846 0.02088 51 52 53 54 55 V V V V V Eigenvalues -- 0.21356 0.22128 0.22396 0.22813 0.23213 1 1 C 1S -0.15849 0.09400 0.00434 0.00584 -0.03240 2 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-0.01471 22 7 C 1S 0.00303 0.00044 -0.01580 0.03759 0.01630 23 1PX 0.03427 -0.01279 -0.00485 -0.01483 -0.00266 24 1PY -0.08529 0.03944 -0.02894 0.00341 0.01378 25 1PZ -0.00037 -0.01414 -0.01085 -0.00810 0.03156 26 8 H 1S -0.03892 0.02698 -0.02760 -0.00074 0.07007 27 9 H 1S -0.29068 0.04799 -0.01798 -0.01873 0.00151 28 10 H 1S 0.01645 0.00261 0.02524 -0.01507 -0.03321 29 11 C 1S 0.00017 -0.18548 -0.23387 -0.00225 0.13203 30 1PX 0.27100 0.25422 -0.29055 0.02747 0.01783 31 1PY 0.16927 0.01591 0.10927 -0.00123 -0.03978 32 1PZ 0.12512 0.21551 -0.31809 0.01959 0.03839 33 12 H 1S 0.31265 0.38645 -0.14693 0.02612 -0.08289 34 13 H 1S -0.13660 -0.11391 0.54789 -0.01956 -0.13646 35 14 C 1S -0.02895 -0.42556 -0.33521 -0.01402 -0.03300 36 1PX 0.06674 0.14659 0.05322 0.00982 0.03207 37 1PY 0.38925 -0.11284 0.16437 -0.00419 0.02068 38 1PZ -0.22643 0.21196 -0.06634 0.01012 0.01803 39 15 H 1S 0.38560 0.21288 0.38660 0.00723 0.05326 40 16 H 1S -0.31617 0.53067 0.11950 0.02066 0.02941 41 17 O 1S 0.00280 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0.00000 0.00000 31 32 33 34 35 31 1PY 1.03564 32 1PZ 0.00000 1.09418 33 12 H 1S 0.00000 0.00000 0.83733 34 13 H 1S 0.00000 0.00000 0.00000 0.83919 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12109 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.02869 37 1PY 0.00000 1.11186 38 1PZ 0.00000 0.00000 1.05136 39 15 H 1S 0.00000 0.00000 0.00000 0.83925 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84309 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88040 42 1PX 0.00000 1.36718 43 1PY 0.00000 0.00000 1.71255 44 1PZ 0.00000 0.00000 0.00000 1.61230 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88315 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.71651 47 1PY 0.00000 1.39314 48 1PZ 0.00000 0.00000 1.66004 49 19 S 1S 0.00000 0.00000 0.00000 1.85390 50 1PX 0.00000 0.00000 0.00000 0.00000 0.99801 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.80248 52 1PZ 0.00000 0.80451 53 1D 0 0.00000 0.00000 0.04955 54 1D+1 0.00000 0.00000 0.00000 0.05344 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.07312 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.07030 57 1D-2 0.00000 0.11757 Gross orbital populations: 1 1 1 C 1S 1.08589 2 1PX 0.93098 3 1PY 0.95030 4 1PZ 0.94753 5 2 C 1S 1.10897 6 1PX 0.97992 7 1PY 0.97832 8 1PZ 0.97858 9 3 H 1S 0.82106 10 4 C 1S 1.13417 11 1PX 1.09516 12 1PY 1.04215 13 1PZ 1.14226 14 5 C 1S 1.10024 15 1PX 0.80922 16 1PY 0.95994 17 1PZ 0.97415 18 6 C 1S 1.12905 19 1PX 1.03662 20 1PY 1.07576 21 1PZ 1.00906 22 7 C 1S 1.10952 23 1PX 0.98879 24 1PY 0.95484 25 1PZ 1.04237 26 8 H 1S 0.85104 27 9 H 1S 0.83579 28 10 H 1S 0.85036 29 11 C 1S 1.12049 30 1PX 1.10763 31 1PY 1.03564 32 1PZ 1.09418 33 12 H 1S 0.83733 34 13 H 1S 0.83919 35 14 C 1S 1.12109 36 1PX 1.02869 37 1PY 1.11186 38 1PZ 1.05136 39 15 H 1S 0.83925 40 16 H 1S 0.84309 41 17 O 1S 1.88040 42 1PX 1.36718 43 1PY 1.71255 44 1PZ 1.61230 45 18 O 1S 1.88315 46 1PX 1.71651 47 1PY 1.39314 48 1PZ 1.66004 49 19 S 1S 1.85390 50 1PX 0.99801 51 1PY 0.80248 52 1PZ 0.80451 53 1D 0 0.04955 54 1D+1 0.05344 55 1D-1 0.07312 56 1D+2 0.07030 57 1D-2 0.11757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.914704 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045777 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.413737 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 4.250490 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 4.095522 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851042 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835789 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850358 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357943 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313000 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 O 0.000000 0.000000 0.000000 0.000000 6.572437 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652838 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.822885 Mulliken charges: 1 1 C 0.085296 2 C -0.045777 3 H 0.178937 4 C -0.413737 5 C 0.156446 6 C -0.250490 7 C -0.095522 8 H 0.148958 9 H 0.164211 10 H 0.149642 11 C -0.357943 12 H 0.162671 13 H 0.160806 14 C -0.313000 15 H 0.160752 16 H 0.156911 17 O -0.572437 18 O -0.652838 19 S 1.177115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085296 2 C -0.045777 4 C -0.234801 5 C 0.305404 6 C -0.086279 7 C 0.054119 11 C -0.034466 14 C 0.004662 17 O -0.572437 18 O -0.652838 19 S 1.177115 APT charges: 1 1 C 0.085296 2 C -0.045777 3 H 0.178937 4 C -0.413737 5 C 0.156446 6 C -0.250490 7 C -0.095522 8 H 0.148958 9 H 0.164211 10 H 0.149642 11 C -0.357943 12 H 0.162671 13 H 0.160806 14 C -0.313000 15 H 0.160752 16 H 0.156911 17 O -0.572437 18 O -0.652838 19 S 1.177115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085296 2 C -0.045777 4 C -0.234801 5 C 0.305404 6 C -0.086279 7 C 0.054119 11 C -0.034466 14 C 0.004662 17 O -0.572437 18 O -0.652838 19 S 1.177115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1060 Y= 1.5586 Z= 3.1226 Tot= 3.6610 N-N= 3.528827177758D+02 E-N=-6.338401847299D+02 KE=-3.453725316349D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999078 2 O -1.112491 -0.981184 3 O -1.038664 -0.956226 4 O -1.011926 -1.000546 5 O -0.983653 -0.946551 6 O -0.902934 -0.878586 7 O -0.865635 -0.847375 8 O -0.798892 -0.727835 9 O -0.781767 -0.749974 10 O -0.711253 -0.715707 11 O -0.645824 -0.621755 12 O -0.637418 -0.551200 13 O -0.612839 -0.594910 14 O -0.597573 -0.545199 15 O -0.556855 -0.514594 16 O -0.547884 -0.456042 17 O -0.527908 -0.491692 18 O -0.518986 -0.510550 19 O -0.504748 -0.471613 20 O -0.494081 -0.420172 21 O -0.472679 -0.400289 22 O -0.466960 -0.399065 23 O -0.452832 -0.421820 24 O -0.433211 -0.421770 25 O -0.409317 -0.345897 26 O -0.397336 -0.289718 27 O -0.387827 -0.366196 28 O -0.359942 -0.363843 29 O -0.321811 -0.279242 30 V -0.009071 -0.213042 31 V -0.001551 -0.249591 32 V 0.017743 -0.190479 33 V 0.034634 -0.195786 34 V 0.041525 -0.142041 35 V 0.063436 -0.236780 36 V 0.113919 -0.216595 37 V 0.116394 -0.147275 38 V 0.127108 -0.230150 39 V 0.135546 -0.201909 40 V 0.136105 -0.215295 41 V 0.148376 -0.241372 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 -0.171162 47 V 0.204266 -0.195816 48 V 0.206967 -0.171005 49 V 0.209755 -0.162863 50 V 0.211860 -0.216261 51 V 0.213563 -0.224540 52 V 0.221276 -0.246531 53 V 0.223958 -0.241739 54 V 0.228131 -0.129269 55 V 0.232127 -0.121850 56 V 0.235229 -0.247620 57 V 0.267517 -0.036190 Total kinetic energy from orbitals=-3.453725316349D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.978 -8.764 86.538 12.503 -11.316 66.955 This type of calculation cannot be archived. NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 18:36:12 2018.