Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2228. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tuto rial part 3\iso-indene IRC pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=200,44=3,71=1,131=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=200,44=3,71=1,131=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 0.65597 -0.72989 -0.64527 C 0.65607 0.72995 -0.64533 C 1.80167 1.41353 -0.05877 C 2.8528 0.7239 0.44652 C 2.85278 -0.72408 0.44641 C 1.80156 -1.41361 -0.05887 C -0.48527 -1.41315 -0.99081 C -0.48507 1.41329 -0.99089 H 1.78395 2.50328 -0.05886 H 3.71948 1.23169 0.86853 H 3.71951 -1.23197 0.86819 H 1.78383 -2.50336 -0.05917 H -1.17769 -1.09225 -1.76328 H -1.17755 1.09236 -1.76332 S -1.81076 0.00015 0.3705 O -1.42167 -0.00002 1.74024 O -3.12574 -0.00022 -0.18039 H -0.60137 2.46566 -0.75841 H -0.60172 -2.46551 -0.7583 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 = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 0.655971 -0.729890 -0.645270 2 6 0 0.656068 0.729946 -0.645332 3 6 0 1.801667 1.413530 -0.058772 4 6 0 2.852799 0.723896 0.446520 5 6 0 2.852778 -0.724084 0.446405 6 6 0 1.801564 -1.413607 -0.058868 7 6 0 -0.485267 -1.413149 -0.990809 8 6 0 -0.485068 1.413291 -0.990894 9 1 0 1.783952 2.503279 -0.058860 10 1 0 3.719480 1.231688 0.868530 11 1 0 3.719514 -1.231969 0.868193 12 1 0 1.783830 -2.503355 -0.059169 13 1 0 -1.177694 -1.092250 -1.763281 14 1 0 -1.177545 1.092360 -1.763317 15 16 0 -1.810764 0.000152 0.370500 16 8 0 -1.421670 -0.000024 1.740235 17 8 0 -3.125742 -0.000217 -0.180393 18 1 0 -0.601371 2.465661 -0.758408 19 1 0 -0.601717 -2.465509 -0.758299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459836 0.000000 3 C 2.500170 1.457305 0.000000 4 C 2.851588 2.453121 1.354915 0.000000 5 C 2.453110 2.851601 2.435042 1.447980 0.000000 6 C 1.457299 2.500184 2.827137 2.435042 1.354915 7 C 1.374287 2.452520 3.753515 4.216107 3.699046 8 C 2.452478 1.374251 2.469415 3.699024 4.216090 9 H 3.474133 2.181922 1.089893 2.136363 3.437085 10 H 3.940110 3.453696 2.137981 1.089533 2.180460 11 H 3.453686 3.940123 3.396478 2.180461 1.089534 12 H 2.181916 3.474143 3.916926 3.437087 2.136366 13 H 2.177976 2.816539 4.249809 4.942315 4.611178 14 H 2.816453 2.177928 3.447365 4.611162 4.942251 15 S 2.765779 2.765822 3.902764 4.720000 4.720053 16 O 3.246526 3.246657 3.952779 4.524251 4.524286 17 O 3.879418 3.879613 5.127654 6.054776 6.054714 18 H 3.435878 2.146310 2.714970 4.051776 4.853575 19 H 2.146376 3.435945 4.616550 4.853615 4.051840 6 7 8 9 10 6 C 0.000000 7 C 2.469435 0.000000 8 C 3.753493 2.826440 0.000000 9 H 3.916926 4.621287 2.684253 0.000000 10 H 3.396477 5.303980 4.600941 2.494647 0.000000 11 H 2.137982 4.600967 5.303972 4.307889 2.463657 12 H 1.089892 2.684270 4.621269 5.006634 4.307890 13 H 3.447357 1.085884 2.711835 4.960265 6.025731 14 H 4.249719 2.711751 1.085891 3.696800 5.561195 15 S 3.902818 2.368021 2.368085 4.401361 5.687558 16 O 3.952749 3.214401 3.214615 4.447390 5.358023 17 O 5.127454 3.102460 3.102914 5.512473 7.033839 18 H 4.616511 3.887500 1.084001 2.486071 4.779055 19 H 2.715043 1.084012 3.887518 5.556031 5.915115 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 5.561189 3.696734 0.000000 14 H 6.025657 4.960144 2.184610 0.000000 15 S 5.687688 4.401508 2.479343 2.479326 0.000000 16 O 5.358164 4.447443 3.677921 3.678013 1.423927 17 O 7.033795 5.512195 2.737327 2.737671 1.425710 18 H 5.915095 5.556009 3.741744 1.796601 2.969141 19 H 4.779135 2.486172 1.796546 3.741667 2.969085 16 17 18 19 16 O 0.000000 17 O 2.567620 0.000000 18 H 3.604956 3.575906 0.000000 19 H 3.604665 3.575240 4.931170 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): 2.0052642 0.7011384 0.6546541 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239605541115 -1.379292207132 -1.219383581767 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239788844550 1.379398031795 -1.219500744787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404657212658 2.671184580618 -0.111062984282 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391008822170 1.367965188691 0.843800512856 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.390969137921 -1.368320457204 0.843583194351 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404462570866 -2.671330089530 -0.111244397991 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 25 - 28 -0.917021731327 -2.670464594961 -1.872357659998 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916645675827 2.670732936072 -1.872518286720 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 H9 Shell 9 S 6 bf 33 - 33 3.371180714214 4.730511744204 -0.111229280182 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 34 - 34 7.028798556745 2.327553001162 1.641283838195 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.028862807434 -2.328084014205 1.640647000488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.370950167625 -4.730655363390 -0.111813205557 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 37 - 37 -2.225519128343 -2.064053368644 -3.332118185321 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225237559149 2.064261238519 -3.332186215462 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.421848051289 0.000287238372 0.700143532234 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.686566951340 -0.000045353427 3.288567556862 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 O17 Shell 17 SP 6 bf 52 - 55 -5.906796342058 -0.000410070571 -0.340893366290 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 H18 Shell 18 S 6 bf 56 - 56 -1.136426494260 4.659424026537 -1.433183416990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.137080339502 -4.659136788165 -1.432977436841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7130520855 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) = 0.400174388921E-02 A.U. after 22 cycles NFock= 21 Conv=0.43D-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=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=8.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.33D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 1 1 C 1S 0.06069 0.41302 -0.05963 -0.25019 -0.30081 2 1PX -0.02543 0.02946 -0.00347 0.18555 -0.00022 3 1PY 0.01004 0.06035 -0.00581 -0.02712 0.20439 4 1PZ 0.00350 0.03333 0.00416 0.06584 -0.01896 5 2 C 1S 0.06068 0.41305 -0.05963 -0.25031 0.30067 6 1PX -0.02543 0.02943 -0.00347 0.18557 0.00029 7 1PY -0.01004 -0.06034 0.00582 0.02701 0.20441 8 1PZ 0.00350 0.03335 0.00416 0.06584 0.01899 9 3 C 1S 0.01807 0.32673 -0.04904 0.17459 0.38235 10 1PX -0.00965 -0.01729 -0.00023 0.15220 -0.03731 11 1PY -0.00713 -0.11649 0.01665 -0.06356 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06944 -0.01754 13 4 C 1S 0.00848 0.29615 -0.04786 0.38777 0.17285 14 1PX -0.00570 -0.09896 0.01418 -0.03796 -0.07632 15 1PY -0.00162 -0.04476 0.00724 -0.06446 0.11989 16 1PZ -0.00227 -0.04784 0.00739 -0.01981 -0.03666 17 5 C 1S 0.00848 0.29615 -0.04786 0.38781 -0.17272 18 1PX -0.00570 -0.09896 0.01418 -0.03798 0.07633 19 1PY 0.00162 0.04478 -0.00724 0.06443 0.11990 20 1PZ -0.00227 -0.04782 0.00739 -0.01981 0.03667 21 6 C 1S 0.01807 0.32671 -0.04905 0.17471 -0.38231 22 1PX -0.00966 -0.01727 -0.00023 0.15219 0.03738 23 1PY 0.00713 0.11650 -0.01665 0.06355 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01757 25 7 C 1S 0.06751 0.19934 -0.05042 -0.31632 -0.30279 26 1PX -0.00850 0.08853 0.00021 -0.05475 -0.09980 27 1PY 0.02724 0.06519 -0.01343 -0.07967 0.00182 28 1PZ 0.01849 0.02934 0.00667 -0.00868 -0.03428 29 8 C 1S 0.06748 0.19939 -0.05041 -0.31647 0.30268 30 1PX -0.00849 0.08853 0.00020 -0.05478 0.09978 31 1PY -0.02723 -0.06520 0.01343 0.07968 0.00185 32 1PZ 0.01848 0.02935 0.00667 -0.00870 0.03428 33 9 H 1S 0.00608 0.09960 -0.01540 0.04582 0.17474 34 10 H 1S 0.00150 0.08381 -0.01418 0.14411 0.06976 35 11 H 1S 0.00150 0.08381 -0.01418 0.14413 -0.06971 36 12 H 1S 0.00608 0.09959 -0.01540 0.04588 -0.17472 37 13 H 1S 0.03845 0.06964 -0.03631 -0.14302 -0.09387 38 14 H 1S 0.03844 0.06966 -0.03630 -0.14308 0.09382 39 15 S 1S 0.63390 -0.02780 -0.00742 -0.02249 0.00001 40 1PX -0.15139 0.12081 0.30237 -0.09623 -0.00003 41 1PY -0.00010 0.00002 0.00004 -0.00002 0.04854 42 1PZ 0.14321 0.00141 0.36663 0.07499 0.00002 43 1D 0 0.04153 0.00559 0.07699 0.00422 0.00000 44 1D+1 0.07307 -0.01519 -0.00928 0.01605 0.00001 45 1D-1 0.00000 0.00000 -0.00002 0.00000 -0.00366 46 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 0.00002 -0.00001 -0.00003 0.00000 0.00448 48 16 O 1S 0.44563 0.02143 0.58785 0.06690 0.00002 49 1PX -0.09697 0.01912 -0.02877 -0.02637 -0.00001 50 1PY 0.00002 0.00000 0.00003 0.00000 0.01148 51 1PZ -0.24611 -0.00878 -0.18222 -0.00624 0.00000 52 17 O 1S 0.42850 -0.15842 -0.57014 0.08780 0.00004 53 1PX 0.22783 -0.04866 -0.17943 0.00867 0.00000 54 1PY 0.00005 -0.00002 -0.00006 0.00001 0.01147 55 1PZ 0.12374 -0.03188 -0.04357 0.03046 0.00001 56 18 H 1S 0.02308 0.06508 -0.01686 -0.10632 0.14076 57 19 H 1S 0.02309 0.06506 -0.01686 -0.10625 -0.14079 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13122 -0.19804 0.20639 -0.21133 -0.02956 2 1PX 0.15858 -0.21372 -0.04182 -0.13357 0.03354 3 1PY 0.08663 -0.07074 0.31044 0.12604 0.04753 4 1PZ 0.05864 -0.08260 -0.03365 -0.06274 0.05927 5 2 C 1S 0.13115 -0.19807 0.20640 0.21133 -0.02955 6 1PX -0.15858 -0.21369 -0.04185 0.13357 0.03354 7 1PY 0.08668 0.07074 -0.31044 0.12603 -0.04753 8 1PZ -0.05867 -0.08262 -0.03364 0.06276 0.05928 9 3 C 1S -0.28204 -0.18681 -0.29077 0.12658 0.03964 10 1PX -0.16700 0.14969 -0.01808 -0.26164 0.01086 11 1PY 0.01299 0.01753 -0.19787 0.01174 -0.01227 12 1PZ -0.07694 0.07987 -0.01355 -0.13107 0.01556 13 4 C 1S -0.28035 0.29490 0.10219 -0.24444 -0.03384 14 1PX 0.06409 0.15313 0.10912 -0.06756 -0.05676 15 1PY -0.18575 -0.11616 -0.20262 -0.15084 0.03126 16 1PZ 0.03184 0.07639 0.05055 -0.03388 -0.02282 17 5 C 1S 0.28041 0.29487 0.10219 0.24444 -0.03383 18 1PX -0.06407 0.15314 0.10913 0.06757 -0.05676 19 1PY -0.18572 0.11617 0.20261 -0.15085 -0.03126 20 1PZ -0.03185 0.07640 0.05057 0.03384 -0.02282 21 6 C 1S 0.28202 -0.18683 -0.29078 -0.12658 0.03964 22 1PX 0.16705 0.14966 -0.01806 0.26165 0.01088 23 1PY 0.01297 -0.01755 0.19786 0.01171 0.01227 24 1PZ 0.07694 0.07985 -0.01352 0.13104 0.01557 25 7 C 1S -0.35977 0.28082 -0.16838 0.24341 -0.08831 26 1PX -0.03078 -0.10640 0.06143 -0.20056 -0.06994 27 1PY 0.00314 -0.01003 0.17412 -0.06881 0.05498 28 1PZ -0.00224 -0.04933 0.01182 -0.08762 0.04781 29 8 C 1S 0.35977 0.28076 -0.16837 -0.24340 -0.08831 30 1PX 0.03076 -0.10642 0.06142 0.20056 -0.06995 31 1PY 0.00315 0.01004 -0.17415 -0.06882 -0.05497 32 1PZ 0.00223 -0.04934 0.01182 0.08763 0.04781 33 9 H 1S -0.11677 -0.07304 -0.24978 0.06684 0.00925 34 10 H 1S -0.13796 0.18817 0.05355 -0.19400 -0.03998 35 11 H 1S 0.13799 0.18815 0.05355 0.19401 -0.03997 36 12 H 1S 0.11676 -0.07304 -0.24977 -0.06684 0.00924 37 13 H 1S -0.14827 0.19274 -0.08305 0.20664 -0.02088 38 14 H 1S 0.14828 0.19272 -0.08303 -0.20664 -0.02086 39 15 S 1S 0.00001 0.09478 -0.00697 -0.00001 0.50448 40 1PX -0.00002 0.08007 0.00409 0.00001 0.06769 41 1PY 0.06996 0.00000 0.00000 -0.09161 0.00004 42 1PZ 0.00001 -0.07204 0.00409 -0.00001 -0.05752 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 45 1D-1 -0.00591 0.00000 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00920 47 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 48 16 O 1S 0.00001 -0.06139 -0.00524 0.00000 -0.49785 49 1PX -0.00001 0.01718 0.00462 0.00001 -0.05778 50 1PY 0.01825 0.00000 0.00000 -0.03524 0.00005 51 1PZ 0.00000 -0.02297 -0.00207 0.00000 -0.28196 52 17 O 1S 0.00002 -0.12084 0.02813 -0.00001 -0.49637 53 1PX 0.00000 0.02792 -0.00613 0.00002 0.26852 54 1PY 0.02048 -0.00001 0.00000 -0.04505 0.00008 55 1PZ 0.00001 -0.02671 0.00337 -0.00001 0.09321 56 18 H 1S 0.16441 0.13488 -0.18090 -0.15849 -0.06268 57 19 H 1S -0.16440 0.13491 -0.18089 0.15850 -0.06269 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 1 1 C 1S 0.09119 -0.03620 -0.20624 -0.06022 -0.03542 2 1PX -0.15950 -0.11665 0.15311 -0.21480 -0.01740 3 1PY -0.08589 0.24198 0.08103 -0.06329 -0.00570 4 1PZ -0.04433 -0.09972 0.06032 0.19824 -0.05958 5 2 C 1S 0.09118 -0.03617 0.20624 -0.06041 0.03511 6 1PX -0.15950 -0.11670 -0.15307 -0.21490 0.01619 7 1PY 0.08590 -0.24196 0.08110 0.06336 -0.00535 8 1PZ -0.04433 -0.09972 -0.06037 0.19793 0.06044 9 3 C 1S 0.01671 0.07897 -0.18145 -0.00939 0.01522 10 1PX -0.04765 0.24748 0.02732 0.03370 -0.01250 11 1PY 0.28503 0.10194 -0.21384 -0.04432 -0.11443 12 1PZ -0.00993 0.10543 0.01296 0.17770 0.01159 13 4 C 1S 0.03379 -0.02858 0.19132 0.01651 0.00969 14 1PX 0.29620 -0.09766 0.13512 -0.17956 -0.05657 15 1PY 0.14647 0.28811 0.08705 -0.01955 -0.00560 16 1PZ 0.15059 -0.05450 0.06545 0.03377 -0.02081 17 5 C 1S 0.03379 -0.02859 -0.19131 0.01653 -0.00959 18 1PX 0.29621 -0.09767 -0.13514 -0.17991 0.05554 19 1PY -0.14650 -0.28809 0.08710 0.01959 -0.00552 20 1PZ 0.15055 -0.05454 -0.06541 0.03365 0.02088 21 6 C 1S 0.01672 0.07898 0.18145 -0.00927 -0.01528 22 1PX -0.04767 0.24750 -0.02734 0.03367 0.01280 23 1PY -0.28502 -0.10200 -0.21382 0.04488 -0.11418 24 1PZ -0.00997 0.10538 -0.01301 0.17777 -0.01067 25 7 C 1S -0.08111 -0.04421 0.01270 0.00094 0.04278 26 1PX 0.23817 -0.12633 -0.26929 0.04875 0.05462 27 1PY 0.09845 0.28288 -0.21981 0.04009 -0.10446 28 1PZ 0.12291 -0.14868 -0.07483 0.26616 -0.07913 29 8 C 1S -0.08112 -0.04420 -0.01270 0.00115 -0.04272 30 1PX 0.23816 -0.12635 0.26930 0.04905 -0.05424 31 1PY -0.09847 -0.28296 -0.21980 -0.03953 -0.10467 32 1PZ 0.12292 -0.14870 0.07482 0.26580 0.08042 33 9 H 1S 0.19059 0.09616 -0.24197 -0.03766 -0.07552 34 10 H 1S 0.25359 0.00764 0.21497 -0.09167 -0.03416 35 11 H 1S 0.25358 0.00764 -0.21499 -0.09191 0.03362 36 12 H 1S 0.19059 0.09618 0.24196 -0.03804 0.07529 37 13 H 1S -0.18431 0.16300 0.11140 -0.14588 0.00795 38 14 H 1S -0.18432 0.16304 -0.11141 -0.14587 -0.00870 39 15 S 1S 0.02244 -0.01769 -0.00001 0.06094 0.00018 40 1PX -0.01031 0.08505 -0.00001 0.34072 0.00076 41 1PY 0.00001 -0.00001 -0.07808 -0.00145 0.57673 42 1PZ 0.05239 -0.11607 0.00001 -0.06298 -0.00001 43 1D 0 -0.00614 0.00691 0.00000 0.01577 0.00007 44 1D+1 -0.00178 0.00397 0.00000 0.03656 0.00008 45 1D-1 0.00000 0.00000 0.00011 -0.00008 0.03166 46 1D+2 0.00764 -0.00208 0.00000 -0.01322 0.00000 47 1D-2 0.00000 0.00000 0.00735 0.00008 -0.03646 48 16 O 1S -0.07528 0.11329 -0.00002 -0.08088 -0.00027 49 1PX -0.02535 0.09339 -0.00002 0.27962 0.00058 50 1PY 0.00001 -0.00002 -0.05235 -0.00128 0.52313 51 1PZ -0.05542 0.07520 -0.00001 -0.23669 -0.00062 52 17 O 1S 0.00106 0.04714 -0.00003 0.25077 0.00072 53 1PX -0.01098 -0.00069 0.00004 -0.22707 -0.00087 54 1PY 0.00001 -0.00003 -0.06699 -0.00144 0.52592 55 1PZ 0.05001 -0.11841 0.00002 -0.28909 -0.00070 56 18 H 1S -0.09784 -0.20748 -0.16452 0.00675 -0.07719 57 19 H 1S -0.09784 -0.20742 0.16453 0.00634 0.07722 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.00993 0.04518 -0.03335 0.02227 -0.05424 2 1PX -0.14109 0.18389 -0.21308 -0.08036 0.03423 3 1PY -0.03850 0.01178 -0.16584 0.02768 -0.26633 4 1PZ -0.19175 0.05707 -0.03128 -0.10888 -0.14948 5 2 C 1S -0.00996 -0.04519 -0.03334 -0.02223 -0.05426 6 1PX -0.14110 -0.18398 -0.21296 0.08032 0.03429 7 1PY 0.03850 0.01182 0.16585 0.02743 0.26635 8 1PZ -0.19183 -0.05709 -0.03128 0.10886 -0.14944 9 3 C 1S -0.02032 -0.05666 -0.01014 -0.06312 0.04854 10 1PX 0.20075 -0.02369 0.08498 -0.07418 -0.08904 11 1PY -0.04795 0.44861 -0.03094 -0.09150 0.09205 12 1PZ 0.03047 0.00970 0.08717 0.00096 -0.17908 13 4 C 1S 0.02480 -0.03354 0.03442 0.05288 0.02399 14 1PX -0.15378 0.24579 -0.18165 0.08162 0.02165 15 1PY 0.04242 0.02368 -0.07916 0.01518 -0.33745 16 1PZ -0.12622 0.12678 -0.04863 0.05504 -0.11572 17 5 C 1S 0.02483 0.03355 0.03441 -0.05289 0.02397 18 1PX -0.15380 -0.24591 -0.18153 -0.08166 0.02157 19 1PY -0.04240 0.02370 0.07916 0.01491 0.33748 20 1PZ -0.12620 -0.12669 -0.04853 -0.05501 -0.11571 21 6 C 1S -0.02034 0.05665 -0.01017 0.06307 0.04858 22 1PX 0.20072 0.02374 0.08497 0.07434 -0.08903 23 1PY 0.04804 0.44863 0.03072 -0.09144 -0.09200 24 1PZ 0.03047 -0.00954 0.08719 -0.00089 -0.17907 25 7 C 1S 0.05295 0.02351 0.01193 0.03743 -0.03081 26 1PX 0.18516 -0.12694 0.20306 -0.07022 0.06649 27 1PY 0.01377 -0.05510 0.09452 0.42028 0.23930 28 1PZ -0.05405 -0.10498 0.11685 -0.28121 -0.17079 29 8 C 1S 0.05298 -0.02350 0.01193 -0.03741 -0.03083 30 1PX 0.18518 0.12701 0.20299 0.07026 0.06653 31 1PY -0.01377 -0.05514 -0.09449 0.42044 -0.23901 32 1PZ -0.05416 0.10500 0.11679 0.28125 -0.17058 33 9 H 1S -0.04897 0.29413 -0.03147 -0.09097 0.09256 34 10 H 1S -0.09851 0.16700 -0.12992 0.09931 -0.12593 35 11 H 1S -0.09849 -0.16705 -0.12983 -0.09923 -0.12600 36 12 H 1S -0.04906 -0.29415 -0.03134 0.09091 0.09256 37 13 H 1S -0.04734 0.10690 -0.12571 0.26473 0.10465 38 14 H 1S -0.04730 -0.10694 -0.12566 -0.26480 0.10446 39 15 S 1S -0.07984 0.00000 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-0.44362 -0.43514 -0.43166 1 1 C 1S -0.02593 -0.06079 0.00374 -0.00076 -0.00922 2 1PX -0.06110 -0.29143 -0.08224 -0.02092 0.02608 3 1PY 0.00741 0.03716 0.33874 -0.00026 -0.05385 4 1PZ 0.22918 -0.04425 -0.04625 -0.00064 0.01135 5 2 C 1S -0.02589 0.06081 0.00375 0.00077 -0.00922 6 1PX -0.06091 0.29150 -0.08227 0.02091 0.02607 7 1PY -0.00737 0.03719 -0.33874 -0.00026 0.05385 8 1PZ 0.22928 0.04409 -0.04618 0.00064 0.01137 9 3 C 1S 0.03688 -0.00582 -0.01250 0.00290 0.00777 10 1PX -0.22181 -0.27659 0.10199 -0.01602 -0.02181 11 1PY 0.09064 -0.03122 0.30167 -0.00349 -0.04243 12 1PZ 0.23209 -0.20662 -0.03771 -0.01218 -0.01336 13 4 C 1S -0.00304 0.03519 0.01617 0.00065 -0.00416 14 1PX -0.11448 0.30845 0.00341 0.01387 0.01280 15 1PY -0.16581 0.00007 -0.31146 -0.00096 0.03732 16 1PZ 0.31090 0.11392 -0.12531 0.00539 0.00463 17 5 C 1S -0.00307 -0.03519 0.01616 -0.00065 -0.00416 18 1PX -0.11461 -0.30840 0.00336 -0.01386 0.01281 19 1PY 0.16575 -0.00003 0.31148 -0.00096 -0.03732 20 1PZ 0.31086 -0.11404 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824289 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824303 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659690 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643885 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834124 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834108 Mulliken charges: 1 1 C 0.051290 2 C 0.051143 3 C -0.172141 4 C -0.125540 5 C -0.125481 6 C -0.172203 7 C -0.412691 8 C -0.412551 9 H 0.155480 10 H 0.150229 11 H 0.150225 12 H 0.155490 13 H 0.175711 14 H 0.175697 15 S 1.340310 16 O -0.643885 17 O -0.672850 18 H 0.165876 19 H 0.165892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051290 2 C 0.051143 3 C -0.016661 4 C 0.024689 5 C 0.024744 6 C -0.016713 7 C -0.071088 8 C -0.070979 15 S 1.340310 16 O -0.643885 17 O -0.672850 APT charges: 1 1 C 0.051290 2 C 0.051143 3 C -0.172141 4 C -0.125540 5 C -0.125481 6 C -0.172203 7 C -0.412691 8 C -0.412551 9 H 0.155480 10 H 0.150229 11 H 0.150225 12 H 0.155490 13 H 0.175711 14 H 0.175697 15 S 1.340310 16 O -0.643885 17 O -0.672850 18 H 0.165876 19 H 0.165892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051290 2 C 0.051143 3 C -0.016661 4 C 0.024689 5 C 0.024744 6 C -0.016713 7 C -0.071088 8 C -0.070979 15 S 1.340310 16 O -0.643885 17 O -0.672850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2219 Y= 0.0016 Z= -1.9527 Tot= 3.7675 N-N= 3.377130520855D+02 E-N=-6.035249650644D+02 KE=-3.434131131259D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179090 -0.911282 2 O -1.109523 -1.101016 3 O -1.091795 -0.871285 4 O -1.031675 -1.024895 5 O -0.997334 -1.002868 6 O -0.910144 -0.910249 7 O -0.858971 -0.859477 8 O -0.782181 -0.777061 9 O -0.736733 -0.735605 10 O -0.731249 -0.607861 11 O -0.640870 -0.624416 12 O -0.619889 -0.575838 13 O -0.601199 -0.606869 14 O -0.554955 -0.472072 15 O -0.552545 -0.403010 16 O -0.541595 -0.426826 17 O -0.537171 -0.519992 18 O -0.532716 -0.426743 19 O -0.521922 -0.533826 20 O -0.512251 -0.481288 21 O -0.481912 -0.442144 22 O -0.466789 -0.448289 23 O -0.443618 -0.438848 24 O -0.435138 -0.269255 25 O -0.431656 -0.268677 26 O -0.415212 -0.381826 27 O -0.398903 -0.404882 28 O -0.329450 -0.289385 29 O -0.329425 -0.354871 30 V -0.054837 -0.293517 31 V -0.015581 -0.176817 32 V 0.016253 -0.263515 33 V 0.027785 -0.230595 34 V 0.046734 -0.097477 35 V 0.082055 -0.238586 36 V 0.102052 -0.037320 37 V 0.130769 -0.214237 38 V 0.134066 -0.206934 39 V 0.148560 -0.229268 40 V 0.159657 -0.195997 41 V 0.169940 -0.217925 42 V 0.175804 -0.197587 43 V 0.183569 -0.207580 44 V 0.196618 -0.235348 45 V 0.197518 -0.222738 46 V 0.201914 -0.240598 47 V 0.204243 -0.244153 48 V 0.208173 -0.268418 49 V 0.213880 -0.230413 50 V 0.215102 -0.230319 51 V 0.215318 -0.232410 52 V 0.220599 -0.224938 53 V 0.289549 -0.077369 54 V 0.292956 -0.123735 55 V 0.301239 -0.085610 56 V 0.302132 -0.106762 57 V 0.337434 -0.036244 Total kinetic energy from orbitals=-3.434131131259D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.062 0.003 83.331 27.286 0.000 56.605 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 -0.000013196 -0.000022954 -0.000018380 2 6 0.000011170 -0.000002656 0.000010533 3 6 0.000012573 0.000004182 0.000008794 4 6 -0.000007731 0.000008196 0.000000360 5 6 -0.000006350 -0.000007865 0.000000253 6 6 0.000014100 -0.000003258 0.000004877 7 6 0.000013958 -0.000002343 -0.000002329 8 6 -0.000013423 0.000016777 -0.000015567 9 1 0.000000976 -0.000000084 -0.000001239 10 1 0.000001888 0.000000596 -0.000003872 11 1 0.000000294 -0.000000454 -0.000001035 12 1 -0.000001060 -0.000000136 0.000002975 13 1 -0.000000082 0.000004851 0.000000204 14 1 -0.000000060 0.000001398 0.000000028 15 16 -0.000008290 -0.000014496 0.000008579 16 8 -0.000003547 0.000004361 0.000003598 17 8 -0.000000960 0.000006507 0.000002497 18 1 -0.000003406 0.000003459 -0.000001534 19 1 0.000003146 0.000003919 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022954 RMS 0.000007796 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 0.2443 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 0.701653 -0.727093 -0.663492 2 6 0 0.701749 0.727148 -0.663553 3 6 0 1.843998 1.412851 -0.080251 4 6 0 2.896738 0.722710 0.426106 5 6 0 2.896717 -0.722899 0.425992 6 6 0 1.843895 -1.412929 -0.080346 7 6 0 -0.454038 -1.404459 -0.998302 8 6 0 -0.453841 1.404602 -0.998386 9 1 0 1.826561 2.502468 -0.080190 10 1 0 3.762573 1.232094 0.847858 11 1 0 3.762606 -1.232376 0.847525 12 1 0 1.826437 -2.502545 -0.080497 13 1 0 -1.125904 -1.095218 -1.794381 14 1 0 -1.125760 1.095322 -1.794413 15 16 0 -1.758976 0.000146 0.341480 16 8 0 -1.379180 -0.000021 1.716049 17 8 0 -3.080196 -0.000213 -0.198809 18 1 0 -0.572040 2.455328 -0.758610 19 1 0 -0.572384 -2.455174 -0.758503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454241 0.000000 3 C 2.494891 1.454361 0.000000 4 C 2.847375 2.450583 1.356817 0.000000 5 C 2.450570 2.847390 2.434323 1.445609 0.000000 6 C 1.454354 2.494907 2.825780 2.434322 1.356817 7 C 1.380777 2.447784 3.749804 4.216810 3.704146 8 C 2.447742 1.380740 2.474491 3.704123 4.216793 9 H 3.469253 2.181118 1.089756 2.137558 3.435760 10 H 3.935965 3.450795 2.138922 1.089504 2.179376 11 H 3.450784 3.935980 3.396918 2.179377 1.089505 12 H 2.181113 3.469264 3.915435 3.435762 2.137561 13 H 2.180457 2.817819 4.248408 4.941363 4.609789 14 H 2.817733 2.180409 3.443638 4.609776 4.941300 15 S 2.755638 2.755683 3.892944 4.712211 4.712262 16 O 3.243565 3.243693 3.951174 4.524353 4.524389 17 O 3.879003 3.879194 5.124304 6.052840 6.052779 18 H 3.429160 2.148995 2.717383 4.054373 4.851462 19 H 2.149061 3.429228 4.610916 4.851500 4.054438 6 7 8 9 10 6 C 0.000000 7 C 2.474512 0.000000 8 C 3.749782 2.809061 0.000000 9 H 3.915435 4.616074 2.692327 0.000000 10 H 3.396916 5.304671 4.606140 2.494648 0.000000 11 H 2.138924 4.606167 5.304664 4.307898 2.464470 12 H 1.089756 2.692346 4.616057 5.005013 4.307899 13 H 3.443626 1.086635 2.708206 4.959722 6.024535 14 H 4.248317 2.708119 1.086641 3.692535 5.558426 15 S 3.892994 2.338973 2.339042 4.392664 5.679931 16 O 3.951147 3.193123 3.193333 4.445863 5.358124 17 O 5.124107 3.083472 3.083921 5.509423 7.031186 18 H 4.610878 3.869022 1.084199 2.493143 4.781832 19 H 2.717458 1.084210 3.869040 5.549167 5.913392 11 12 13 14 15 11 H 0.000000 12 H 2.494655 0.000000 13 H 5.558417 3.692463 0.000000 14 H 6.024461 4.959599 2.190540 0.000000 15 S 5.680058 4.392802 2.482439 2.482421 0.000000 16 O 5.358264 4.445917 3.686017 3.686101 1.426073 17 O 7.031143 5.509148 2.750298 2.750630 1.427422 18 H 5.913373 5.549147 3.739781 1.796972 2.940567 19 H 4.781914 2.493247 1.796916 3.739700 2.940503 16 17 18 19 16 O 0.000000 17 O 2.561276 0.000000 18 H 3.578289 3.554419 0.000000 19 H 3.578003 3.553760 4.910502 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): 2.0207191 0.7029921 0.6561071 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 338.0039530555 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.082132 -0.000001 -0.037859 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370065713037E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.86D-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 0.001034569 0.000949079 0.000619561 2 6 0.001058445 -0.000974582 0.000648681 3 6 -0.000510327 -0.000135096 -0.000484112 4 6 0.000223276 -0.000518881 -0.000002609 5 6 0.000224636 0.000519257 -0.000002521 6 6 -0.000508794 0.000136167 -0.000488048 7 6 -0.003538847 0.002001251 0.002770817 8 6 -0.003566562 -0.001986140 0.002757986 9 1 -0.000017233 -0.000016714 -0.000016791 10 1 -0.000013063 0.000005232 -0.000008387 11 1 -0.000014685 -0.000005084 -0.000005488 12 1 -0.000019300 0.000016502 -0.000012530 13 1 0.000363298 -0.000207336 -0.000127670 14 1 0.000363195 0.000213466 -0.000127864 15 16 0.005018062 -0.000017779 -0.005384629 16 8 -0.000319398 0.000005328 -0.001234401 17 8 0.000665542 0.000007924 0.000509513 18 1 -0.000224704 -0.000199207 0.000292874 19 1 -0.000218111 0.000206614 0.000295619 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384629 RMS 0.001403229 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 = 0.000004811 at pt 43 Maximum DWI gradient std dev = 0.055181562 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # 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 0.704630 -0.723791 -0.661269 2 6 0 0.704710 0.723834 -0.661283 3 6 0 1.842538 1.412105 -0.081945 4 6 0 2.897354 0.721098 0.425930 5 6 0 2.897326 -0.721286 0.425831 6 6 0 1.842439 -1.412185 -0.082047 7 6 0 -0.467150 -1.395617 -0.986101 8 6 0 -0.466973 1.395780 -0.986188 9 1 0 1.825603 2.501556 -0.081167 10 1 0 3.761963 1.232542 0.847590 11 1 0 3.761947 -1.232822 0.847357 12 1 0 1.825443 -2.501634 -0.081379 13 1 0 -1.115076 -1.100600 -1.807439 14 1 0 -1.114937 1.100761 -1.807496 15 16 0 -1.751029 0.000118 0.332951 16 8 0 -1.380223 -0.000003 1.712299 17 8 0 -3.078196 -0.000185 -0.197195 18 1 0 -0.583983 2.445773 -0.741965 19 1 0 -0.584262 -2.445590 -0.741834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447625 0.000000 3 C 2.488474 1.450518 0.000000 4 C 2.842137 2.447392 1.359436 0.000000 5 C 2.447388 2.842139 2.433469 1.442384 0.000000 6 C 1.450515 2.488477 2.824290 2.433471 1.359436 7 C 1.389220 2.443529 3.746393 4.218317 3.710521 8 C 2.443524 1.389214 2.480275 3.710522 4.218326 9 H 3.463519 2.180191 1.089582 2.139118 3.433998 10 H 3.930799 3.447069 2.140204 1.089459 2.177825 11 H 3.447065 3.930801 3.397554 2.177825 1.089460 12 H 2.180188 3.463520 3.913777 3.434000 2.139120 13 H 2.183351 2.820258 4.247175 4.940255 4.607683 14 H 2.820221 2.183344 3.438185 4.607690 4.940228 15 S 2.746412 2.746437 3.883242 4.704883 4.704918 16 O 3.241035 3.241107 3.949626 4.524643 4.524674 17 O 3.879271 3.879427 5.120690 6.051093 6.051034 18 H 3.422451 2.152281 2.718841 4.056870 4.849074 19 H 2.152283 3.422453 4.605065 4.849044 4.056861 6 7 8 9 10 6 C 0.000000 7 C 2.480280 0.000000 8 C 3.746402 2.791398 0.000000 9 H 3.913777 4.611245 2.701427 0.000000 10 H 3.397554 5.306132 4.612298 2.494490 0.000000 11 H 2.140204 4.612302 5.306148 4.307802 2.465363 12 H 1.089582 2.701439 4.611257 5.003190 4.307803 13 H 3.438162 1.086941 2.706733 4.960155 6.023143 14 H 4.247133 2.706699 1.086940 3.686355 5.554368 15 S 3.883276 2.310048 2.310152 4.384174 5.672460 16 O 3.949618 3.172192 3.172392 4.444281 5.358075 17 O 5.120513 3.063848 3.064264 5.506306 7.028440 18 H 4.605090 3.850913 1.084353 2.499174 4.783918 19 H 2.718846 1.084354 3.850921 5.542398 5.911395 11 12 13 14 15 11 H 0.000000 12 H 2.494491 0.000000 13 H 5.554348 3.686303 0.000000 14 H 6.023110 4.960097 2.201361 0.000000 15 S 5.672535 4.384243 2.489435 2.489486 0.000000 16 O 5.358160 4.444292 3.697320 3.697433 1.428320 17 O 7.028374 5.506027 2.767243 2.767586 1.429135 18 H 5.911439 5.542431 3.740863 1.796198 2.915248 19 H 4.783918 2.499203 1.796184 3.740836 2.915132 16 17 18 19 16 O 0.000000 17 O 2.555246 0.000000 18 H 3.555169 3.535616 0.000000 19 H 3.554887 3.535017 4.891363 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): 2.0359747 0.7046970 0.6575162 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 338.2777948720 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000056 0.000001 0.000046 Rot= 1.000000 0.000001 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263747099518E-02 A.U. after 15 cycles NFock= 14 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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.40D-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 0.002108592 0.001974940 0.001444580 2 6 0.002106937 -0.001975741 0.001449237 3 6 -0.001056348 -0.000384507 -0.001118152 4 6 0.000484963 -0.001128567 -0.000038578 5 6 0.000483814 0.001128664 -0.000035054 6 6 -0.001055978 0.000384737 -0.001118197 7 6 -0.007991568 0.004961255 0.006695901 8 6 -0.007995429 -0.004958358 0.006696377 9 1 -0.000045823 -0.000042600 -0.000039233 10 1 -0.000035568 0.000017584 -0.000004789 11 1 -0.000036070 -0.000017522 -0.000003751 12 1 -0.000046032 0.000042620 -0.000038730 13 1 0.000713345 -0.000392148 -0.000447596 14 1 0.000713549 0.000392333 -0.000447021 15 16 0.011907896 -0.000016263 -0.012759166 16 8 -0.000751944 0.000005243 -0.002864693 17 8 0.001568409 0.000008187 0.001178125 18 1 -0.000536654 -0.000453267 0.000725439 19 1 -0.000536090 0.000453411 0.000725301 ------------------------------------------------------------------- Cartesian Forces: Max 0.012759166 RMS 0.003288962 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 = 0.000005564 at pt 69 Maximum DWI gradient std dev = 0.025499650 at pt 21 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48846 # 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 0.708036 -0.720431 -0.658779 2 6 0 0.708112 0.720473 -0.658787 3 6 0 1.840893 1.411374 -0.083846 4 6 0 2.898116 0.719220 0.425821 5 6 0 2.898086 -0.719408 0.425726 6 6 0 1.840795 -1.411453 -0.083948 7 6 0 -0.480688 -1.386851 -0.974138 8 6 0 -0.480515 1.387018 -0.974224 9 1 0 1.824658 2.500647 -0.081949 10 1 0 3.761213 1.233007 0.847585 11 1 0 3.761190 -1.233286 0.847369 12 1 0 1.824494 -2.500725 -0.082154 13 1 0 -1.102993 -1.107378 -1.820714 14 1 0 -1.102856 1.107537 -1.820768 15 16 0 -1.743264 0.000109 0.324627 16 8 0 -1.381184 0.000003 1.708620 17 8 0 -3.076155 -0.000176 -0.195684 18 1 0 -0.594882 2.436741 -0.726873 19 1 0 -0.595153 -2.436556 -0.726746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440904 0.000000 3 C 2.481634 1.446061 0.000000 4 C 2.836442 2.443868 1.362556 0.000000 5 C 2.443864 2.836444 2.432602 1.438628 0.000000 6 C 1.446059 2.481636 2.822827 2.432603 1.362556 7 C 1.398796 2.439981 3.743317 4.220395 3.717689 8 C 2.439979 1.398791 2.486423 3.717691 4.220407 9 H 3.457589 2.179090 1.089395 2.140940 3.432016 10 H 3.925169 3.442859 2.141731 1.089404 2.175977 11 H 3.442855 3.925171 3.398372 2.175978 1.089404 12 H 2.179088 3.457591 3.912134 3.432018 2.140942 13 H 2.186240 2.823334 4.245855 4.938851 4.604959 14 H 2.823298 2.186235 3.431453 4.604967 4.938825 15 S 2.737724 2.737749 3.873589 4.697846 4.697877 16 O 3.238586 3.238649 3.947997 4.524959 4.524988 17 O 3.879861 3.880010 5.116868 6.049439 6.049380 18 H 3.416133 2.155923 2.719901 4.059509 4.846709 19 H 2.155923 3.416130 4.599369 4.846674 4.059495 6 7 8 9 10 6 C 0.000000 7 C 2.486428 0.000000 8 C 3.743329 2.773869 0.000000 9 H 3.912134 4.606871 2.711115 0.000000 10 H 3.398372 5.308113 4.618980 2.494232 0.000000 11 H 2.141731 4.618982 5.308131 4.307673 2.466293 12 H 1.089395 2.711128 4.606887 5.001372 4.307673 13 H 3.431428 1.087225 2.706665 4.961077 6.021439 14 H 4.245813 2.706630 1.087223 3.678937 5.549326 15 S 3.873618 2.281347 2.281460 4.375849 5.665050 16 O 3.947994 3.151419 3.151613 4.442609 5.357791 17 O 5.116697 3.043897 3.044302 5.503182 7.025579 18 H 4.599399 3.833280 1.084519 2.504832 4.785756 19 H 2.719901 1.084521 3.833288 5.535992 5.909495 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549305 3.678884 0.000000 14 H 6.021407 4.961019 2.214915 0.000000 15 S 5.665115 4.375904 2.497791 2.497846 0.000000 16 O 5.357869 4.442621 3.709431 3.709538 1.430573 17 O 7.025511 5.502909 2.785676 2.786007 1.430847 18 H 5.909543 5.536029 3.743720 1.794833 2.891644 19 H 4.785751 2.504857 1.794820 3.743693 2.891518 16 17 18 19 16 O 0.000000 17 O 2.549373 0.000000 18 H 3.533778 3.518158 0.000000 19 H 3.533506 3.517577 4.873296 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): 2.0510945 0.7063303 0.6588811 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 338.5421170668 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612322289612E-03 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 0.003434787 0.003027939 0.002535867 2 6 0.003432101 -0.003027839 0.002539154 3 6 -0.001727897 -0.000670527 -0.001962678 4 6 0.000843494 -0.001953950 -0.000065793 5 6 0.000842350 0.001954058 -0.000062367 6 6 -0.001727668 0.000670936 -0.001962487 7 6 -0.013387027 0.008525831 0.011337165 8 6 -0.013390028 -0.008523105 0.011338969 9 1 -0.000077650 -0.000073121 -0.000057496 10 1 -0.000066200 0.000036095 0.000006330 11 1 -0.000066616 -0.000036054 0.000007250 12 1 -0.000077812 0.000073152 -0.000057126 13 1 0.001153505 -0.000664252 -0.000858356 14 1 0.001153269 0.000663958 -0.000858167 15 16 0.019843942 -0.000018593 -0.021287993 16 8 -0.001182253 0.000005942 -0.004800982 17 8 0.002718268 0.000009429 0.001878976 18 1 -0.000859511 -0.000735306 0.001165018 19 1 -0.000859054 0.000735407 0.001164716 ------------------------------------------------------------------- Cartesian Forces: Max 0.021287993 RMS 0.005512393 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 = 0.000003324 at pt 70 Maximum DWI gradient std dev = 0.010995020 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73271 # 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 0.711572 -0.717324 -0.656087 2 6 0 0.711646 0.717366 -0.656092 3 6 0 1.839147 1.410678 -0.085900 4 6 0 2.898983 0.717179 0.425739 5 6 0 2.898952 -0.717367 0.425648 6 6 0 1.839049 -1.410756 -0.086002 7 6 0 -0.494445 -1.378046 -0.962278 8 6 0 -0.494275 1.378216 -0.962363 9 1 0 1.823754 2.499772 -0.082597 10 1 0 3.760378 1.233504 0.847734 11 1 0 3.760350 -1.233783 0.847526 12 1 0 1.823589 -2.499850 -0.082798 13 1 0 -1.090182 -1.115102 -1.833440 14 1 0 -1.090048 1.115257 -1.833492 15 16 0 -1.735609 0.000103 0.316405 16 8 0 -1.382058 0.000007 1.704896 17 8 0 -3.074018 -0.000169 -0.194274 18 1 0 -0.605217 2.427995 -0.712765 19 1 0 -0.605483 -2.427809 -0.712641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434690 0.000000 3 C 2.474859 1.441200 0.000000 4 C 2.830709 2.440246 1.366004 0.000000 5 C 2.440242 2.830712 2.431757 1.434547 0.000000 6 C 1.441197 2.474863 2.821434 2.431759 1.366005 7 C 1.408824 2.437039 3.740410 4.222785 3.725316 8 C 2.437039 1.408819 2.492809 3.725318 4.222799 9 H 3.451891 2.177764 1.089209 2.142932 3.429920 10 H 3.919493 3.438409 2.143407 1.089344 2.173962 11 H 3.438405 3.919496 3.399335 2.173962 1.089345 12 H 2.177761 3.451893 3.910560 3.429922 2.142934 13 H 2.188768 2.826777 4.244340 4.937062 4.601615 14 H 2.826742 2.188764 3.423672 4.601626 4.937038 15 S 2.729310 2.729336 3.863994 4.691012 4.691040 16 O 3.236061 3.236119 3.946277 4.525250 4.525279 17 O 3.880500 3.880643 5.112869 6.047789 6.047731 18 H 3.410304 2.159535 2.720811 4.062327 4.844429 19 H 2.159535 3.410300 4.593800 4.844393 4.062312 6 7 8 9 10 6 C 0.000000 7 C 2.492815 0.000000 8 C 3.740424 2.756262 0.000000 9 H 3.910560 4.602756 2.721238 0.000000 10 H 3.399335 5.310354 4.625955 2.493885 0.000000 11 H 2.143407 4.625958 5.310374 4.307548 2.467287 12 H 1.089209 2.721252 4.602774 4.999623 4.307548 13 H 3.423645 1.087642 2.707492 4.962237 6.019350 14 H 4.244299 2.707456 1.087639 3.670526 5.543427 15 S 3.864018 2.252734 2.252854 4.367678 5.657690 16 O 3.946276 3.130608 3.130796 4.440854 5.357321 17 O 5.112701 3.023669 3.024067 5.500032 7.022585 18 H 4.593831 3.815819 1.084732 2.510412 4.787524 19 H 2.720810 1.084735 3.815829 5.529847 5.907683 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 H 5.543404 3.670469 0.000000 14 H 6.019319 4.962178 2.230358 0.000000 15 S 5.657749 4.367725 2.506410 2.506467 0.000000 16 O 5.357395 4.440868 3.721355 3.721457 1.432796 17 O 7.022517 5.499763 2.804558 2.804880 1.432527 18 H 5.907733 5.529884 3.747618 1.792867 2.869083 19 H 4.787517 2.510435 1.792853 3.747589 2.868950 16 17 18 19 16 O 0.000000 17 O 2.543536 0.000000 18 H 3.513359 3.501399 0.000000 19 H 3.513096 3.500829 4.855803 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): 2.0662142 0.7079349 0.6602166 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 338.8038489605 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246111492692E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.57D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-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 0.004655753 0.003723201 0.003769804 2 6 0.004653011 -0.003723216 0.003772999 3 6 -0.002408176 -0.000907679 -0.002884747 4 6 0.001250573 -0.002830266 -0.000107122 5 6 0.001249535 0.002830347 -0.000103769 6 6 -0.002408005 0.000908240 -0.002884436 7 6 -0.018847980 0.012193268 0.016048662 8 6 -0.018851858 -0.012190150 0.016050900 9 1 -0.000104390 -0.000098838 -0.000068620 10 1 -0.000100711 0.000058303 0.000024172 11 1 -0.000101114 -0.000058263 0.000025052 12 1 -0.000104557 0.000098869 -0.000068244 13 1 0.001600960 -0.000976549 -0.001203312 14 1 0.001600701 0.000976118 -0.001203156 15 16 0.027731081 -0.000020935 -0.029875078 16 8 -0.001505107 0.000006694 -0.006933025 17 8 0.004040493 0.000010758 0.002483462 18 1 -0.001175376 -0.001011795 0.001578400 19 1 -0.001174833 0.001011895 0.001578058 ------------------------------------------------------------------- Cartesian Forces: Max 0.029875078 RMS 0.007752551 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 = 0.000002980 at pt 13 Maximum DWI gradient std dev = 0.007490869 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97698 # 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 0.714953 -0.714689 -0.653234 2 6 0 0.715025 0.714731 -0.653236 3 6 0 1.837390 1.410034 -0.088050 4 6 0 2.899914 0.715082 0.425646 5 6 0 2.899882 -0.715270 0.425556 6 6 0 1.837292 -1.410113 -0.088152 7 6 0 -0.508238 -1.369103 -0.950382 8 6 0 -0.508071 1.369274 -0.950465 9 1 0 1.822912 2.498960 -0.083146 10 1 0 3.759481 1.234045 0.847990 11 1 0 3.759450 -1.234324 0.847789 12 1 0 1.822746 -2.499037 -0.083344 13 1 0 -1.077142 -1.123414 -1.844987 14 1 0 -1.077010 1.123565 -1.845038 15 16 0 -1.727994 0.000097 0.308181 16 8 0 -1.382836 0.000010 1.701012 17 8 0 -3.071732 -0.000164 -0.192955 18 1 0 -0.615407 2.419315 -0.699087 19 1 0 -0.615668 -2.419128 -0.698966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429420 0.000000 3 C 2.468551 1.436170 0.000000 4 C 2.825292 2.436744 1.369598 0.000000 5 C 2.436740 2.825296 2.430967 1.430353 0.000000 6 C 1.436167 2.468555 2.820147 2.430968 1.369598 7 C 1.418715 2.434550 3.737538 4.225254 3.733093 8 C 2.434551 1.418709 2.499321 3.733096 4.225270 9 H 3.446753 2.176210 1.089033 2.144999 3.427815 10 H 3.914126 3.433959 2.145129 1.089290 2.171909 11 H 3.433955 3.914130 3.400403 2.171910 1.089290 12 H 2.176207 3.446756 3.909102 3.427817 2.145001 13 H 2.190648 2.830355 4.242604 4.934857 4.597681 14 H 2.830319 2.190646 3.415084 4.597693 4.934834 15 S 2.720888 2.720914 3.854463 4.684286 4.684311 16 O 3.233263 3.233316 3.944460 4.525465 4.525493 17 O 3.880901 3.881040 5.108732 6.046057 6.046000 18 H 3.404987 2.162813 2.721805 4.065330 4.842283 19 H 2.162812 3.404982 4.588376 4.842245 4.065313 6 7 8 9 10 6 C 0.000000 7 C 2.499326 0.000000 8 C 3.737553 2.738377 0.000000 9 H 3.909102 4.598724 2.731650 0.000000 10 H 3.400403 5.312621 4.633003 2.493456 0.000000 11 H 2.145129 4.633006 5.312643 4.307461 2.468369 12 H 1.089033 2.731664 4.598743 4.997997 4.307462 13 H 3.415054 1.088271 2.708783 4.963465 6.016865 14 H 4.242562 2.708746 1.088268 3.661355 5.536809 15 S 3.854483 2.224072 2.224196 4.359631 5.650345 16 O 3.944462 3.109547 3.109731 4.439007 5.356670 17 O 5.108567 3.003198 3.003588 5.496837 7.019424 18 H 4.588408 3.798255 1.085033 2.516173 4.789358 19 H 2.721804 1.085036 3.798265 5.523902 5.905986 11 12 13 14 15 11 H 0.000000 12 H 2.493458 0.000000 13 H 5.536783 3.661295 0.000000 14 H 6.016835 4.963406 2.246979 0.000000 15 S 5.650400 4.359670 2.514363 2.514421 0.000000 16 O 5.356741 4.439022 3.732243 3.732342 1.434960 17 O 7.019355 5.496572 2.822993 2.823307 1.434144 18 H 5.906037 5.523940 3.751961 1.790321 2.846938 19 H 4.789349 2.516195 1.790307 3.751931 2.846799 16 17 18 19 16 O 0.000000 17 O 2.537613 0.000000 18 H 3.493201 3.484764 0.000000 19 H 3.492946 3.484205 4.838443 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): 2.0814898 0.7095532 0.6615393 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 339.0697816836 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650930678717E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-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=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.82D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-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 0.005339777 0.003810473 0.004951367 2 6 0.005337057 -0.003810613 0.004954595 3 6 -0.002923998 -0.001033441 -0.003701859 4 6 0.001614299 -0.003529356 -0.000193268 5 6 0.001613346 0.003529400 -0.000189975 6 6 -0.002923845 0.001034097 -0.003701451 7 6 -0.023422552 0.015507013 0.020249726 8 6 -0.023427600 -0.015503861 0.020252492 9 1 -0.000119150 -0.000112705 -0.000074248 10 1 -0.000132338 0.000081117 0.000042690 11 1 -0.000132733 -0.000081080 0.000043551 12 1 -0.000119322 0.000112738 -0.000073855 13 1 0.001951122 -0.001255405 -0.001365091 14 1 0.001950901 0.001254902 -0.001365008 15 16 0.034572754 -0.000022654 -0.037520627 16 8 -0.001654519 0.000007342 -0.009109388 17 8 0.005417576 0.000011950 0.002907062 18 1 -0.001470714 -0.001259482 0.001946842 19 1 -0.001470059 0.001259564 0.001946444 ------------------------------------------------------------------- Cartesian Forces: Max 0.037520627 RMS 0.009703259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005112 at pt 27 Maximum DWI gradient std dev = 0.005920298 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22125 # 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 0.717973 -0.712612 -0.650242 2 6 0 0.718044 0.712654 -0.650243 3 6 0 1.835693 1.409464 -0.090245 4 6 0 2.900870 0.713019 0.425507 5 6 0 2.900838 -0.713207 0.425420 6 6 0 1.835595 -1.409542 -0.090346 7 6 0 -0.521926 -1.359971 -0.938357 8 6 0 -0.521762 1.360144 -0.938438 9 1 0 1.822153 2.498233 -0.083633 10 1 0 3.758545 1.234635 0.848312 11 1 0 3.758512 -1.234913 0.848116 12 1 0 1.821986 -2.498311 -0.083829 13 1 0 -1.064327 -1.132010 -1.854890 14 1 0 -1.064196 1.132158 -1.854941 15 16 0 -1.720376 0.000092 0.299880 16 8 0 -1.383511 0.000013 1.696881 17 8 0 -3.069261 -0.000159 -0.191720 18 1 0 -0.625751 2.410553 -0.685429 19 1 0 -0.626007 -2.410365 -0.685311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425267 0.000000 3 C 2.462946 1.431182 0.000000 4 C 2.820408 2.433510 1.373185 0.000000 5 C 2.433505 2.820412 2.430262 1.426225 0.000000 6 C 1.431179 2.462951 2.819006 2.430263 1.373186 7 C 1.428087 2.432347 3.734626 4.227640 3.740789 8 C 2.432349 1.428082 2.505885 3.740792 4.227657 9 H 3.442353 2.174488 1.088874 2.147055 3.425791 10 H 3.909286 3.429691 2.146815 1.089244 2.169927 11 H 3.429687 3.909290 3.401542 2.169928 1.089245 12 H 2.174486 3.442356 3.907805 3.425792 2.147057 13 H 2.191726 2.833867 4.240658 4.932254 4.593227 14 H 2.833831 2.191724 3.405937 4.593241 4.932231 15 S 2.712237 2.712263 3.845017 4.677602 4.677625 16 O 3.230024 3.230074 3.942542 4.525559 4.525587 17 O 3.880848 3.880983 5.104499 6.044176 6.044120 18 H 3.400146 2.165613 2.723073 4.068520 4.840319 19 H 2.165612 3.400140 4.583139 4.840279 4.068502 6 7 8 9 10 6 C 0.000000 7 C 2.505890 0.000000 8 C 3.734643 2.720115 0.000000 9 H 3.907804 4.594671 2.742240 0.000000 10 H 3.401541 5.314753 4.639963 2.492953 0.000000 11 H 2.146815 4.639965 5.314776 4.307438 2.469548 12 H 1.088874 2.742255 4.594692 4.996545 4.307439 13 H 3.405905 1.089127 2.710183 4.964654 6.014017 14 H 4.240615 2.710145 1.089123 3.651671 5.529638 15 S 3.845033 2.195287 2.195415 4.351701 5.643000 16 O 3.942546 3.088100 3.088280 4.437073 5.355847 17 O 5.104337 2.982528 2.982912 5.493595 7.016076 18 H 4.583173 3.780423 1.085442 2.522317 4.791367 19 H 2.723071 1.085446 3.780434 5.518138 5.904432 11 12 13 14 15 11 H 0.000000 12 H 2.492956 0.000000 13 H 5.529611 3.651608 0.000000 14 H 6.013988 4.964593 2.264168 0.000000 15 S 5.643050 4.351733 2.520931 2.520991 0.000000 16 O 5.355916 4.437089 3.741448 3.741544 1.437042 17 O 7.016008 5.493333 2.840244 2.840552 1.435675 18 H 5.904485 5.518178 3.756293 1.787256 2.824776 19 H 4.791356 2.522337 1.787241 3.756263 2.824633 16 17 18 19 16 O 0.000000 17 O 2.531515 0.000000 18 H 3.472794 3.467856 0.000000 19 H 3.472546 3.467307 4.820918 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): 2.0970405 0.7112156 0.6628606 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 339.3448262522 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113463769691E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-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 0.005339525 0.003364895 0.005964681 2 6 0.005336869 -0.003365068 0.005967912 3 6 -0.003193540 -0.001029567 -0.004305276 4 6 0.001876139 -0.003932161 -0.000339011 5 6 0.001875278 0.003932158 -0.000335778 6 6 -0.003193391 0.001030289 -0.004304785 7 6 -0.026654529 0.018195111 0.023642875 8 6 -0.026660868 -0.018192418 0.023646334 9 1 -0.000120043 -0.000113013 -0.000077638 10 1 -0.000156331 0.000101693 0.000056730 11 1 -0.000156727 -0.000101654 0.000057568 12 1 -0.000120216 0.000113036 -0.000077229 13 1 0.002147060 -0.001456968 -0.001319872 14 1 0.002146914 0.001456469 -0.001319859 15 16 0.039877454 -0.000023604 -0.043708081 16 8 -0.001617978 0.000007841 -0.011198605 17 8 0.006740332 0.000012930 0.003125501 18 1 -0.001733362 -0.001465303 0.002262493 19 1 -0.001732585 0.001465333 0.002262041 ------------------------------------------------------------------- Cartesian Forces: Max 0.043708081 RMS 0.011216759 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004700120 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46552 # 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 0.720515 -0.711079 -0.647122 2 6 0 0.720585 0.711121 -0.647121 3 6 0 1.834101 1.408984 -0.092445 4 6 0 2.901826 0.711051 0.425298 5 6 0 2.901793 -0.711239 0.425212 6 6 0 1.834004 -1.409062 -0.092546 7 6 0 -0.535414 -1.350655 -0.926158 8 6 0 -0.535254 1.350830 -0.926237 9 1 0 1.821500 2.497614 -0.084091 10 1 0 3.757594 1.235268 0.848660 11 1 0 3.757559 -1.235546 0.848470 12 1 0 1.821331 -2.497691 -0.084284 13 1 0 -1.052107 -1.140665 -1.862871 14 1 0 -1.051976 1.140810 -1.862922 15 16 0 -1.712736 0.000088 0.291464 16 8 0 -1.384069 0.000016 1.692449 17 8 0 -3.066587 -0.000154 -0.190571 18 1 0 -0.636414 2.401640 -0.671537 19 1 0 -0.636665 -2.401453 -0.671421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422200 0.000000 3 C 2.458131 1.426393 0.000000 4 C 2.816142 2.430616 1.376664 0.000000 5 C 2.430612 2.816146 2.429667 1.422290 0.000000 6 C 1.426391 2.458136 2.818046 2.429668 1.376665 7 C 1.436760 2.430292 3.731661 4.229856 3.748260 8 C 2.430294 1.436754 2.512456 3.748264 4.229874 9 H 3.438732 2.172688 1.088734 2.149044 3.423910 10 H 3.905058 3.425715 2.148414 1.089210 2.168085 11 H 3.425711 3.905063 3.402727 2.168086 1.089211 12 H 2.172686 3.438736 3.906705 3.423912 2.149046 13 H 2.191981 2.837181 4.238551 4.929316 4.588361 14 H 2.837144 2.191980 3.396461 4.588376 4.929294 15 S 2.703223 2.703250 3.835678 4.670927 4.670948 16 O 3.226224 3.226271 3.940515 4.525499 4.525527 17 O 3.880206 3.880338 5.100201 6.042107 6.042052 18 H 3.395714 2.167925 2.724731 4.071889 4.838573 19 H 2.167924 3.395708 4.578136 4.838532 4.071869 6 7 8 9 10 6 C 0.000000 7 C 2.512461 0.000000 8 C 3.731678 2.701485 0.000000 9 H 3.906705 4.590566 2.752928 0.000000 10 H 3.402727 5.316663 4.646737 2.492390 0.000000 11 H 2.148414 4.646738 5.316688 4.307491 2.470815 12 H 1.088734 2.752942 4.590587 4.995305 4.307492 13 H 3.396428 1.090183 2.711451 4.965757 6.010881 14 H 4.238509 2.711413 1.090178 3.641706 5.522098 15 S 3.835691 2.166379 2.166510 4.343903 5.635659 16 O 3.940521 3.066208 3.066383 4.435061 5.354861 17 O 5.100041 2.961719 2.962096 5.490316 7.012541 18 H 4.578171 3.762281 1.085960 2.528961 4.793614 19 H 2.724728 1.085964 3.762292 5.512566 5.903042 11 12 13 14 15 11 H 0.000000 12 H 2.492392 0.000000 13 H 5.522070 3.641639 0.000000 14 H 6.010852 4.965696 2.281474 0.000000 15 S 5.635705 4.343929 2.525650 2.525713 0.000000 16 O 5.354928 4.435078 3.748554 3.748647 1.439021 17 O 7.012473 5.490058 2.855781 2.856083 1.437105 18 H 5.903096 5.512606 3.760320 1.783756 2.802373 19 H 4.793601 2.528980 1.783741 3.760290 2.802227 16 17 18 19 16 O 0.000000 17 O 2.525199 0.000000 18 H 3.451842 3.450462 0.000000 19 H 3.451601 3.449924 4.803093 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): 2.1129347 0.7129399 0.6641863 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 339.6317899129 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167537616078E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 0.004763022 0.002626701 0.006788075 2 6 0.004760463 -0.002626850 0.006791261 3 6 -0.003234483 -0.000912864 -0.004674928 4 6 0.002023228 -0.004040537 -0.000541482 5 6 0.002022412 0.004040511 -0.000538324 6 6 -0.003234327 0.000913601 -0.004674360 7 6 -0.028546755 0.020154230 0.026173519 8 6 -0.028554423 -0.020152437 0.026177790 9 1 -0.000109138 -0.000101932 -0.000081753 10 1 -0.000171186 0.000118003 0.000063321 11 1 -0.000171564 -0.000117970 0.000064139 12 1 -0.000109308 0.000101961 -0.000081341 13 1 0.002184360 -0.001573366 -0.001110355 14 1 0.002184286 0.001572899 -0.001110402 15 16 0.043581299 -0.000023735 -0.048330708 16 8 -0.001413425 0.000008169 -0.013109852 17 8 0.007931538 0.000013665 0.003147780 18 1 -0.001953455 -0.001622420 0.002524083 19 1 -0.001952544 0.001622373 0.002523537 ------------------------------------------------------------------- Cartesian Forces: Max 0.048330708 RMS 0.012280773 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792565 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70978 # 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 0.722528 -0.710021 -0.643865 2 6 0 0.722597 0.710063 -0.643863 3 6 0 1.832635 1.408608 -0.094625 4 6 0 2.902763 0.709218 0.425000 5 6 0 2.902731 -0.709406 0.424915 6 6 0 1.832537 -1.408685 -0.094726 7 6 0 -0.548637 -1.341198 -0.913770 8 6 0 -0.548481 1.341373 -0.913847 9 1 0 1.820966 2.497114 -0.084550 10 1 0 3.756648 1.235936 0.849000 11 1 0 3.756611 -1.236214 0.848814 12 1 0 1.820797 -2.497191 -0.084741 13 1 0 -1.040772 -1.149230 -1.868809 14 1 0 -1.040642 1.149372 -1.868860 15 16 0 -1.705075 0.000084 0.282919 16 8 0 -1.384498 0.000019 1.687682 17 8 0 -3.063704 -0.000149 -0.189518 18 1 0 -0.647464 2.392567 -0.657252 19 1 0 -0.647710 -2.392380 -0.657140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420084 0.000000 3 C 2.454097 1.421905 0.000000 4 C 2.812496 2.428085 1.379975 0.000000 5 C 2.428080 2.812501 2.429199 1.418623 0.000000 6 C 1.421902 2.454102 2.817293 2.429200 1.379975 7 C 1.444678 2.428283 3.728658 4.231864 3.755420 8 C 2.428286 1.444673 2.518999 3.755425 4.231883 9 H 3.435857 2.170898 1.088615 2.150930 3.422212 10 H 3.901446 3.422083 2.149900 1.089187 2.166420 11 H 3.422079 3.901451 3.403945 2.166421 1.089187 12 H 2.170896 3.435861 3.905829 3.422213 2.150932 13 H 2.191488 2.840234 4.236358 4.926140 4.583212 14 H 2.840198 2.191488 3.386862 4.583227 4.926119 15 S 2.693777 2.693805 3.826469 4.664250 4.664269 16 O 3.221774 3.221818 3.938361 4.525256 4.525284 17 O 3.878905 3.879033 5.095854 6.039831 6.039777 18 H 3.391624 2.169807 2.726832 4.075420 4.837065 19 H 2.169806 3.391617 4.573406 4.837023 4.075399 6 7 8 9 10 6 C 0.000000 7 C 2.519004 0.000000 8 C 3.728676 2.682571 0.000000 9 H 3.905829 4.586422 2.763648 0.000000 10 H 3.403945 5.318314 4.653266 2.491777 0.000000 11 H 2.149900 4.653266 5.318340 4.307624 2.472150 12 H 1.088615 2.763662 4.586444 4.994305 4.307625 13 H 3.386827 1.091397 2.712453 4.966784 6.007557 14 H 4.236315 2.712416 1.091392 3.631662 5.514368 15 S 3.826480 2.137393 2.137525 4.336260 5.628339 16 O 3.938368 3.043859 3.044028 4.432978 5.353715 17 O 5.095698 2.940835 2.941204 5.487015 7.008825 18 H 4.573441 3.743871 1.086577 2.536151 4.796123 19 H 2.726828 1.086581 3.743882 5.507211 5.901822 11 12 13 14 15 11 H 0.000000 12 H 2.491779 0.000000 13 H 5.514338 3.631594 0.000000 14 H 6.007529 4.966723 2.298601 0.000000 15 S 5.628382 4.336281 2.528271 2.528337 0.000000 16 O 5.353781 4.432997 3.753338 3.753430 1.440878 17 O 7.008757 5.486761 2.869261 2.869559 1.438426 18 H 5.901878 5.507251 3.763892 1.779921 2.779647 19 H 4.796109 2.536168 1.779905 3.763863 2.779499 16 17 18 19 16 O 0.000000 17 O 2.518652 0.000000 18 H 3.430193 3.432504 0.000000 19 H 3.429960 3.431977 4.784947 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): 2.1292040 0.7147354 0.6655184 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 339.9320103538 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225287927040E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003810624 0.001821442 0.007446828 2 6 0.003808127 -0.001821528 0.007449917 3 6 -0.003109528 -0.000715776 -0.004838799 4 6 0.002067101 -0.003915401 -0.000789713 5 6 0.002066315 0.003915376 -0.000786637 6 6 -0.003109365 0.000716498 -0.004838168 7 6 -0.029302884 0.021372817 0.027898885 8 6 -0.029311844 -0.021372292 0.027904068 9 1 -0.000090185 -0.000083037 -0.000088630 10 1 -0.000177034 0.000129046 0.000061363 11 1 -0.000177394 -0.000129017 0.000062159 12 1 -0.000090346 0.000083070 -0.000088224 13 1 0.002088038 -0.001617206 -0.000799233 14 1 0.002088027 0.001616792 -0.000799305 15 16 0.045811577 -0.000023157 -0.051467344 16 8 -0.001067211 0.000008346 -0.014784013 17 8 0.008942469 0.000014174 0.002991471 18 1 -0.002123767 -0.001728507 0.002733013 19 1 -0.002122720 0.001728359 0.002732360 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467344 RMS 0.012939915 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003171378 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95404 # 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 0.723999 -0.709353 -0.640457 2 6 0 0.724066 0.709394 -0.640454 3 6 0 1.831299 1.408342 -0.096768 4 6 0 2.903670 0.707540 0.424593 5 6 0 2.903637 -0.707728 0.424510 6 6 0 1.831201 -1.408419 -0.096868 7 6 0 -0.561555 -1.331661 -0.901190 8 6 0 -0.561403 1.331836 -0.901265 9 1 0 1.820559 2.496740 -0.085042 10 1 0 3.755723 1.236625 0.849296 11 1 0 3.755684 -1.236903 0.849114 12 1 0 1.820389 -2.496817 -0.085230 13 1 0 -1.030534 -1.157623 -1.872697 14 1 0 -1.030404 1.157764 -1.872748 15 16 0 -1.697404 0.000080 0.274246 16 8 0 -1.384779 0.000022 1.682560 17 8 0 -3.060612 -0.000144 -0.188578 18 1 0 -0.658908 2.383357 -0.642471 19 1 0 -0.659148 -2.383171 -0.642363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418747 0.000000 3 C 2.450784 1.417775 0.000000 4 C 2.809427 2.425902 1.383084 0.000000 5 C 2.425897 2.809433 2.428866 1.415268 0.000000 6 C 1.417773 2.450789 2.816761 2.428866 1.383084 7 C 1.451861 2.426255 3.725649 4.233654 3.762224 8 C 2.426258 1.451856 2.525487 3.762230 4.233674 9 H 3.433651 2.169190 1.088514 2.152695 3.420718 10 H 3.898403 3.418811 2.151263 1.089173 2.164949 11 H 3.418807 3.898409 3.405183 2.164949 1.089173 12 H 2.169188 3.433655 3.905191 3.420719 2.152696 13 H 2.190376 2.843026 4.234169 4.922838 4.577911 14 H 2.842990 2.190377 3.377312 4.577927 4.922817 15 S 2.683872 2.683899 3.817406 4.657572 4.657590 16 O 3.216607 3.216648 3.936054 4.524804 4.524832 17 O 3.876913 3.877039 5.091469 6.037339 6.037286 18 H 3.387815 2.171353 2.729391 4.079087 4.835802 19 H 2.171352 3.387809 4.568979 4.835759 4.079065 6 7 8 9 10 6 C 0.000000 7 C 2.525491 0.000000 8 C 3.725668 2.663498 0.000000 9 H 3.905191 4.582273 2.774340 0.000000 10 H 3.405183 5.319698 4.659517 2.491132 0.000000 11 H 2.151263 4.659517 5.319726 4.307835 2.473528 12 H 1.088514 2.774353 4.582295 4.993557 4.307836 13 H 3.377276 1.092729 2.713148 4.967777 6.004159 14 H 4.234126 2.713113 1.092723 3.621704 5.506610 15 S 3.817414 2.108397 2.108530 4.328794 5.621060 16 O 3.936063 3.021066 3.021230 4.430824 5.352408 17 O 5.091315 2.919939 2.920299 5.483702 7.004942 18 H 4.569014 3.725289 1.087280 2.543883 4.798889 19 H 2.729386 1.087285 3.725301 5.502099 5.900768 11 12 13 14 15 11 H 0.000000 12 H 2.491134 0.000000 13 H 5.506580 3.621635 0.000000 14 H 6.004132 4.967716 2.315387 0.000000 15 S 5.621100 4.328809 2.528706 2.528775 0.000000 16 O 5.352473 4.430845 3.755727 3.755817 1.442596 17 O 7.004875 5.483451 2.880492 2.880786 1.439633 18 H 5.900825 5.502139 3.766975 1.775858 2.756602 19 H 4.798873 2.543898 1.775842 3.766948 2.756453 16 17 18 19 16 O 0.000000 17 O 2.511887 0.000000 18 H 3.407777 3.413984 0.000000 19 H 3.407553 3.413469 4.766529 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): 2.1458560 0.7166068 0.6668565 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 340.2459000365 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284986019033E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-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 0.002669314 0.001091905 0.007975425 2 6 0.002666835 -0.001091911 0.007978405 3 6 -0.002884787 -0.000472732 -0.004838474 4 6 0.002026714 -0.003629025 -0.001071326 5 6 0.002025964 0.003629010 -0.001068327 6 6 -0.002884603 0.000473440 -0.004837783 7 6 -0.029154295 0.021879101 0.028903369 8 6 -0.029164454 -0.021880099 0.028909530 9 1 -0.000067002 -0.000059782 -0.000099414 10 1 -0.000175014 0.000134483 0.000050647 11 1 -0.000175362 -0.000134451 0.000051413 12 1 -0.000067151 0.000059811 -0.000099022 13 1 0.001893238 -0.001608266 -0.000443137 14 1 0.001893265 0.001607915 -0.000443186 15 16 0.046737346 -0.000022038 -0.053243618 16 8 -0.000605063 0.000008409 -0.016181115 17 8 0.009743696 0.000014500 0.002673783 18 1 -0.002239910 -0.001783896 0.002891796 19 1 -0.002238730 0.001783627 0.002891034 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243618 RMS 0.013247509 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670948 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19830 # 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 0.724936 -0.708988 -0.636870 2 6 0 0.725002 0.709029 -0.636866 3 6 0 1.830086 1.408189 -0.098863 4 6 0 2.904536 0.706027 0.424061 5 6 0 2.904503 -0.706215 0.423979 6 6 0 1.829988 -1.408266 -0.098963 7 6 0 -0.574140 -1.322124 -0.888419 8 6 0 -0.573992 1.322298 -0.888491 9 1 0 1.820278 2.496494 -0.085597 10 1 0 3.754834 1.237323 0.849511 11 1 0 3.754793 -1.237601 0.849333 12 1 0 1.820107 -2.496571 -0.085783 13 1 0 -1.021531 -1.165828 -1.874605 14 1 0 -1.021400 1.165966 -1.874657 15 16 0 -1.689739 0.000077 0.265454 16 8 0 -1.384889 0.000025 1.677070 17 8 0 -3.057320 -0.000140 -0.187773 18 1 0 -0.670719 2.374056 -0.627112 19 1 0 -0.670953 -2.373872 -0.627008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448110 1.414030 0.000000 4 C 2.806866 2.424034 1.385975 0.000000 5 C 2.424029 2.806872 2.428670 1.412241 0.000000 6 C 1.414027 2.448116 2.816455 2.428670 1.385975 7 C 1.458360 2.424177 3.722675 4.235232 3.768646 8 C 2.424180 1.458355 2.531893 3.768653 4.235253 9 H 3.432024 2.167615 1.088430 2.154330 3.419437 10 H 3.895861 3.415887 2.152501 1.089169 2.163672 11 H 3.415883 3.895867 3.406432 2.163673 1.089169 12 H 2.167614 3.432028 3.904794 3.419438 2.154332 13 H 2.188798 2.845605 4.232084 4.919523 4.572578 14 H 2.845569 2.188799 3.367950 4.572595 4.919502 15 S 2.673503 2.673531 3.808500 4.650901 4.650918 16 O 3.210667 3.210706 3.933564 4.524118 4.524146 17 O 3.874225 3.874347 5.087045 6.034628 6.034577 18 H 3.384244 2.172659 2.732393 4.082859 4.834777 19 H 2.172658 3.384238 4.564878 4.834733 4.082834 6 7 8 9 10 6 C 0.000000 7 C 2.531896 0.000000 8 C 3.722694 2.644421 0.000000 9 H 3.904794 4.578165 2.784943 0.000000 10 H 3.406431 5.320825 4.665469 2.490470 0.000000 11 H 2.152501 4.665467 5.320854 4.308121 2.474924 12 H 1.088430 2.784954 4.578188 4.993064 4.308121 13 H 3.367913 1.094143 2.713573 4.968805 6.000800 14 H 4.232042 2.713540 1.094137 3.611949 5.498963 15 S 3.808505 2.079471 2.079603 4.321522 5.613846 16 O 3.933575 2.997854 2.998010 4.428594 5.350936 17 O 5.086894 2.899091 2.899442 5.480381 7.000908 18 H 4.564914 3.706664 1.088059 2.552116 4.801884 19 H 2.732386 1.088064 3.706676 5.497255 5.899866 11 12 13 14 15 11 H 0.000000 12 H 2.490473 0.000000 13 H 5.498932 3.611878 0.000000 14 H 6.000773 4.968743 2.331794 0.000000 15 S 5.613883 4.321531 2.526992 2.527064 0.000000 16 O 5.351000 4.428616 3.755748 3.755837 1.444158 17 O 7.000841 5.480134 2.889406 2.889697 1.440727 18 H 5.899924 5.497295 3.769627 1.771674 2.733286 19 H 4.801866 2.552128 1.771659 3.769602 2.733139 16 17 18 19 16 O 0.000000 17 O 2.504929 0.000000 18 H 3.384571 3.394951 0.000000 19 H 3.384356 3.394449 4.747928 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): 2.1628820 0.7185566 0.6681989 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 340.5733081124 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345177141667E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-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 0.001478725 0.000503273 0.008401590 2 6 0.001476205 -0.000503218 0.008404476 3 6 -0.002612849 -0.000213443 -0.004712826 4 6 0.001920623 -0.003244372 -0.001375162 5 6 0.001919909 0.003244387 -0.001372238 6 6 -0.002612627 0.000214129 -0.004712068 7 6 -0.028295131 0.021715151 0.029264443 8 6 -0.028306355 -0.021717832 0.029271609 9 1 -0.000042765 -0.000035004 -0.000114543 10 1 -0.000166474 0.000134471 0.000031369 11 1 -0.000166804 -0.000134436 0.000032103 12 1 -0.000042900 0.000035031 -0.000114171 13 1 0.001635114 -0.001566467 -0.000084964 14 1 0.001635146 0.001566168 -0.000084948 15 16 0.046511373 -0.000020476 -0.053778876 16 8 -0.000050243 0.000008374 -0.017271967 17 8 0.010317664 0.000014662 0.002210270 18 1 -0.002299957 -0.001790420 0.003003388 19 1 -0.002298655 0.001790022 0.003002518 ------------------------------------------------------------------- Cartesian Forces: Max 0.053778876 RMS 0.013248844 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 = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284608 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44257 # 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 0.725360 -0.708850 -0.633070 2 6 0 0.725425 0.708892 -0.633064 3 6 0 1.828983 1.408149 -0.100906 4 6 0 2.905354 0.704679 0.423384 5 6 0 2.905321 -0.704867 0.423304 6 6 0 1.828886 -1.408225 -0.101006 7 6 0 -0.586374 -1.312673 -0.875461 8 6 0 -0.586232 1.312845 -0.875529 9 1 0 1.820117 2.496373 -0.086250 10 1 0 3.753992 1.238017 0.849605 11 1 0 3.753949 -1.238294 0.849430 12 1 0 1.819945 -2.496450 -0.086435 13 1 0 -1.013837 -1.173883 -1.874646 14 1 0 -1.013707 1.174020 -1.874698 15 16 0 -1.682101 0.000074 0.256558 16 8 0 -1.384804 0.000027 1.671203 17 8 0 -3.053834 -0.000135 -0.187135 18 1 0 -0.682847 2.364722 -0.611091 19 1 0 -0.683074 -2.364540 -0.610992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445990 1.410671 0.000000 4 C 2.804735 2.422436 1.388642 0.000000 5 C 2.422431 2.804741 2.428607 1.409545 0.000000 6 C 1.410669 2.445996 2.816374 2.428607 1.388642 7 C 1.464241 2.422044 3.719779 4.236611 3.774673 8 C 2.422047 1.464238 2.538186 3.774681 4.236634 9 H 3.430883 2.166205 1.088359 2.155838 3.418369 10 H 3.893742 3.413283 2.153619 1.089174 2.162584 11 H 3.413279 3.893750 3.407682 2.162585 1.089174 12 H 2.166204 3.430888 3.904636 3.418370 2.155839 13 H 2.186910 2.848052 4.230209 4.916300 4.567313 14 H 2.848016 2.186910 3.358875 4.567330 4.916280 15 S 2.662683 2.662711 3.799759 4.644249 4.644264 16 O 3.203900 3.203936 3.930853 4.523168 4.523196 17 O 3.870845 3.870965 5.082578 6.031701 6.031651 18 H 3.380884 2.173818 2.735802 4.086695 4.833973 19 H 2.173818 3.380879 4.561118 4.833928 4.086669 6 7 8 9 10 6 C 0.000000 7 C 2.538187 0.000000 8 C 3.719799 2.625518 0.000000 9 H 3.904636 4.574154 2.795391 0.000000 10 H 3.407681 5.321715 4.671106 2.489811 0.000000 11 H 2.153619 4.671102 5.321745 4.308474 2.476311 12 H 1.088359 2.795401 4.574176 4.992823 4.308474 13 H 3.358838 1.095609 2.713835 4.969953 5.997583 14 H 4.230166 2.713804 1.095603 3.602460 5.491527 15 S 3.799761 2.050704 2.050834 4.314459 5.606721 16 O 3.930865 2.974251 2.974399 4.426274 5.349287 17 O 5.082430 2.878351 2.878691 5.477054 6.996738 18 H 4.561153 3.688148 1.088902 2.560785 4.805064 19 H 2.735794 1.088908 3.688160 5.492704 5.899094 11 12 13 14 15 11 H 0.000000 12 H 2.489813 0.000000 13 H 5.491496 3.602389 0.000000 14 H 5.997556 4.969891 2.347904 0.000000 15 S 5.606754 4.314464 2.523248 2.523322 0.000000 16 O 5.349349 4.426297 3.753495 3.753583 1.445547 17 O 6.996672 5.476811 2.896026 2.896313 1.441705 18 H 5.899154 5.492743 3.771983 1.767468 2.709775 19 H 4.805043 2.560794 1.767453 3.771960 2.709630 16 17 18 19 16 O 0.000000 17 O 2.497815 0.000000 18 H 3.360563 3.375480 0.000000 19 H 3.360359 3.374992 4.729262 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): 2.1802618 0.7205869 0.6695431 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 340.9137426053 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404616652934E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9988 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 0.000332536 0.000069116 0.008742728 2 6 0.000329922 -0.000069041 0.008745536 3 6 -0.002330715 0.000039095 -0.004493233 4 6 0.001765294 -0.002810549 -0.001691494 5 6 0.001764610 0.002810622 -0.001688636 6 6 -0.002330429 -0.000038445 -0.004492420 7 6 -0.026871797 0.020925832 0.029043755 8 6 -0.026883945 -0.020930271 0.029051929 9 1 -0.000019774 -0.000010798 -0.000133902 10 1 -0.000152603 0.000129502 0.000003836 11 1 -0.000152912 -0.000129464 0.000004543 12 1 -0.000019892 0.000010828 -0.000133555 13 1 0.001344824 -0.001509124 0.000245853 14 1 0.001344823 0.001508852 0.000245958 15 16 0.045256522 -0.000018566 -0.053173467 16 8 0.000575985 0.000008257 -0.018033303 17 8 0.010653777 0.000014685 0.001615424 18 1 -0.002303817 -0.001750682 0.003070714 19 1 -0.002302408 0.001750152 0.003069731 ------------------------------------------------------------------- Cartesian Forces: Max 0.053173467 RMS 0.012978864 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= -0.0000965785 Current lowest Hessian eigenvalue = 0.0004004255 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994663 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # 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 0.725291 -0.708878 -0.629012 2 6 0 0.725354 0.708920 -0.629005 3 6 0 1.827974 1.408218 -0.102897 4 6 0 2.906119 0.703491 0.422540 5 6 0 2.906085 -0.703679 0.422461 6 6 0 1.827877 -1.408294 -0.102996 7 6 0 -0.598242 -1.303411 -0.862314 8 6 0 -0.598105 1.303581 -0.862379 9 1 0 1.820068 2.496374 -0.087040 10 1 0 3.753211 1.238693 0.849531 11 1 0 3.753167 -1.238971 0.849360 12 1 0 1.819896 -2.496451 -0.087223 13 1 0 -1.007475 -1.181887 -1.872952 14 1 0 -1.007345 1.182022 -1.873003 15 16 0 -1.674515 0.000071 0.247571 16 8 0 -1.384493 0.000030 1.664945 17 8 0 -3.050163 -0.000130 -0.186701 18 1 0 -0.695234 2.355422 -0.594308 19 1 0 -0.695453 -2.355243 -0.594214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417798 0.000000 3 C 2.444341 1.407685 0.000000 4 C 2.802956 2.421056 1.391086 0.000000 5 C 2.421051 2.802963 2.428669 1.407170 0.000000 6 C 1.407683 2.444348 2.816512 2.428669 1.391086 7 C 1.469571 2.419879 3.717011 4.237813 3.780296 8 C 2.419882 1.469568 2.544331 3.780306 4.237836 9 H 3.430148 2.164975 1.088300 2.157222 3.417509 10 H 3.891969 3.410959 2.154622 1.089186 2.161671 11 H 3.410955 3.891977 3.408925 2.161671 1.089186 12 H 2.164974 3.430153 3.904709 3.417509 2.157224 13 H 2.184858 2.850483 4.228654 4.913264 4.562188 14 H 2.850447 2.184859 3.350146 4.562205 4.913244 15 S 2.651428 2.651457 3.791191 4.637631 4.637644 16 O 3.196244 3.196277 3.927874 4.521922 4.521950 17 O 3.866783 3.866900 5.078059 6.028561 6.028511 18 H 3.377726 2.174912 2.739573 4.090550 4.833365 19 H 2.174912 3.377721 4.557709 4.833319 4.090522 6 7 8 9 10 6 C 0.000000 7 C 2.544330 0.000000 8 C 3.717030 2.606991 0.000000 9 H 3.904709 4.570300 2.805614 0.000000 10 H 3.408924 5.322391 4.676409 2.489170 0.000000 11 H 2.154621 4.676402 5.322423 4.308888 2.477664 12 H 1.088300 2.805620 4.570321 4.992825 4.308888 13 H 3.350108 1.097100 2.714110 4.971327 5.994602 14 H 4.228611 2.714081 1.097094 3.593251 5.484369 15 S 3.791191 2.022194 2.022321 4.307621 5.599709 16 O 3.927889 2.950286 2.950426 4.423844 5.347447 17 O 5.077913 2.857780 2.858109 5.473720 6.992449 18 H 4.557744 3.669917 1.089801 2.569812 4.808369 19 H 2.739562 1.089807 3.669929 5.488466 5.898423 11 12 13 14 15 11 H 0.000000 12 H 2.489172 0.000000 13 H 5.484337 3.593179 0.000000 14 H 5.994576 4.971264 2.363909 0.000000 15 S 5.599741 4.307622 2.517654 2.517729 0.000000 16 O 5.347508 4.423869 3.749105 3.749190 1.446742 17 O 6.992384 5.473480 2.900442 2.900724 1.442567 18 H 5.898483 5.488505 3.774252 1.763333 2.686155 19 H 4.808345 2.569817 1.763319 3.774232 2.686013 16 17 18 19 16 O 0.000000 17 O 2.490592 0.000000 18 H 3.335741 3.355660 0.000000 19 H 3.335549 3.355188 4.710665 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): 2.1979652 0.7227001 0.6708853 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 341.2664749254 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000143 0.000000 0.000374 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462213383954E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9987 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-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 -0.000710312 -0.000224394 0.009006704 2 6 -0.000713065 0.000224435 0.009009467 3 6 -0.002062200 0.000268474 -0.004203258 4 6 0.001575330 -0.002363945 -0.002011678 5 6 0.001574686 0.002364093 -0.002008880 6 6 -0.002061809 -0.000267868 -0.004202390 7 6 -0.024991329 0.019555754 0.028288509 8 6 -0.025004223 -0.019561941 0.028297654 9 1 0.000000519 0.000011426 -0.000156916 10 1 -0.000134349 0.000120211 -0.000031617 11 1 -0.000134634 -0.000120165 -0.000030939 12 1 0.000000423 -0.000011394 -0.000156597 13 1 0.001048402 -0.001450184 0.000530568 14 1 0.001048336 0.001449918 0.000530784 15 16 0.043069321 -0.000016410 -0.051511465 16 8 0.001253321 0.000008065 -0.018444785 17 8 0.010745142 0.000014582 0.000903450 18 1 -0.002252529 -0.001667726 0.003096238 19 1 -0.002251031 0.001667069 0.003095151 ------------------------------------------------------------------- Cartesian Forces: Max 0.051511465 RMS 0.012464600 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786440 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.93109 # 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 0.724745 -0.709023 -0.624637 2 6 0 0.724807 0.709065 -0.624629 3 6 0 1.827037 1.408394 -0.104836 4 6 0 2.906826 0.702456 0.421499 5 6 0 2.906792 -0.702644 0.421421 6 6 0 1.826940 -1.408470 -0.104935 7 6 0 -0.609724 -1.294457 -0.848977 8 6 0 -0.609593 1.294624 -0.849037 9 1 0 1.820122 2.496493 -0.088011 10 1 0 3.752505 1.239342 0.849227 11 1 0 3.752459 -1.239619 0.849061 12 1 0 1.819950 -2.496570 -0.088192 13 1 0 -1.002425 -1.189996 -1.869654 14 1 0 -1.002296 1.190130 -1.869703 15 16 0 -1.667010 0.000068 0.238510 16 8 0 -1.383914 0.000033 1.658283 17 8 0 -3.046314 -0.000125 -0.186520 18 1 0 -0.707810 2.346234 -0.576633 19 1 0 -0.708020 -2.346059 -0.576547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418087 0.000000 3 C 2.443091 1.405046 0.000000 4 C 2.801455 2.419842 1.393314 0.000000 5 C 2.419836 2.801464 2.428847 1.405100 0.000000 6 C 1.405044 2.443098 2.816863 2.428846 1.393313 7 C 1.474405 2.417727 3.714425 4.238856 3.785504 8 C 2.417729 1.474403 2.550283 3.785516 4.238881 9 H 3.429745 2.163926 1.088252 2.158494 3.416848 10 H 3.890467 3.408871 2.155515 1.089206 2.160916 11 H 3.408866 3.890476 3.410153 2.160916 1.089206 12 H 2.163925 3.429751 3.905006 3.416848 2.158495 13 H 2.182778 2.853043 4.227537 4.910499 4.557249 14 H 2.853006 2.182778 3.341784 4.557266 4.910480 15 S 2.639758 2.639787 3.782807 4.631070 4.631083 16 O 3.187621 3.187651 3.924573 4.520342 4.520370 17 O 3.862042 3.862156 5.073474 6.025213 6.025164 18 H 3.374776 2.176010 2.743644 4.094371 4.832920 19 H 2.176009 3.374772 4.554661 4.832872 4.094340 6 7 8 9 10 6 C 0.000000 7 C 2.550280 0.000000 8 C 3.714444 2.589081 0.000000 9 H 3.905006 4.566676 2.815523 0.000000 10 H 3.410151 5.322882 4.681352 2.488564 0.000000 11 H 2.155515 4.681344 5.322915 4.309358 2.478960 12 H 1.088252 2.815525 4.566696 4.993063 4.309357 13 H 3.341746 1.098593 2.714648 4.973050 5.991941 14 H 4.227493 2.714621 1.098587 3.584279 5.477512 15 S 3.782805 1.994061 1.994182 4.301029 5.592845 16 O 3.924589 2.925992 2.926122 4.421279 5.345396 17 O 5.073332 2.837449 2.837765 5.470376 6.988061 18 H 4.554696 3.652181 1.090749 2.579103 4.811726 19 H 2.743631 1.090755 3.652193 5.484568 5.897814 11 12 13 14 15 11 H 0.000000 12 H 2.488566 0.000000 13 H 5.477481 3.584207 0.000000 14 H 5.991916 4.972988 2.380126 0.000000 15 S 5.592874 4.301026 2.510434 2.510509 0.000000 16 O 5.345457 4.421306 3.742731 3.742813 1.447722 17 O 6.987996 5.470140 2.902795 2.903071 1.443305 18 H 5.897876 5.484605 3.776721 1.759354 2.662521 19 H 4.811698 2.579104 1.759341 3.776703 2.662385 16 17 18 19 16 O 0.000000 17 O 2.483318 0.000000 18 H 3.310079 3.335594 0.000000 19 H 3.309901 3.335139 4.692293 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): 2.2159496 0.7248995 0.6722207 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 341.6305405535 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516992616878E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9985 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-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 -0.001614389 -0.000402822 0.009193435 2 6 -0.001617305 0.000402773 0.009196190 3 6 -0.001821182 0.000463922 -0.003859848 4 6 0.001364186 -0.001930650 -0.002327700 5 6 0.001363609 0.001930887 -0.002324943 6 6 -0.001820641 -0.000463355 -0.003858931 7 6 -0.022733692 0.017651194 0.027036502 8 6 -0.022747103 -0.017659022 0.027046533 9 1 0.000017370 0.000030565 -0.000182628 10 1 -0.000112237 0.000107398 -0.000074591 11 1 -0.000112500 -0.000107337 -0.000073941 12 1 0.000017298 -0.000030537 -0.000182337 13 1 0.000766862 -0.001400140 0.000758338 14 1 0.000766707 0.001399861 0.000758681 15 16 0.040029104 -0.000014149 -0.048868777 16 8 0.001961168 0.000007816 -0.018487189 17 8 0.010586714 0.000014372 0.000089062 18 1 -0.002147766 -0.001544953 0.003081656 19 1 -0.002146206 0.001544178 0.003080487 ------------------------------------------------------------------- Cartesian Forces: Max 0.048868777 RMS 0.011728791 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652258 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17535 # 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 0.723731 -0.709248 -0.619872 2 6 0 0.723792 0.709290 -0.619862 3 6 0 1.826149 1.408673 -0.106727 4 6 0 2.907473 0.701563 0.420223 5 6 0 2.907439 -0.701750 0.420146 6 6 0 1.826052 -1.408748 -0.106825 7 6 0 -0.620789 -1.285962 -0.835444 8 6 0 -0.620665 1.286124 -0.835498 9 1 0 1.820273 2.496728 -0.089215 10 1 0 3.751895 1.239949 0.848616 11 1 0 3.751847 -1.240226 0.848453 12 1 0 1.820100 -2.496804 -0.089395 13 1 0 -0.998629 -1.198439 -1.864869 14 1 0 -0.998501 1.198571 -1.864916 15 16 0 -1.659627 0.000065 0.229394 16 8 0 -1.383018 0.000036 1.651197 17 8 0 -3.042298 -0.000119 -0.186658 18 1 0 -0.720492 2.337251 -0.557895 19 1 0 -0.720692 -2.337081 -0.557815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418538 0.000000 3 C 2.442178 1.402724 0.000000 4 C 2.800163 2.418739 1.395329 0.000000 5 C 2.418734 2.800172 2.429129 1.403313 0.000000 6 C 1.402722 2.442186 2.817421 2.429128 1.395328 7 C 1.478784 2.415658 3.712087 4.239762 3.790277 8 C 2.415659 1.478784 2.555978 3.790291 4.239788 9 H 3.429618 2.163051 1.088211 2.159664 3.416378 10 H 3.889165 3.406968 2.156304 1.089233 2.160298 11 H 3.406964 3.889175 3.411356 2.160299 1.089233 12 H 2.163050 3.429625 3.905520 3.416378 2.159665 13 H 2.180791 2.855907 4.226992 4.908083 4.552511 14 H 2.855870 2.180790 3.333769 4.552528 4.908064 15 S 2.627694 2.627722 3.774624 4.624599 4.624611 16 O 3.177929 3.177955 3.920881 4.518379 4.518408 17 O 3.856619 3.856729 5.068812 6.021664 6.021616 18 H 3.372059 2.177166 2.747943 4.098087 4.832595 19 H 2.177166 3.372056 4.551984 4.832546 4.098054 6 7 8 9 10 6 C 0.000000 7 C 2.555972 0.000000 8 C 3.712105 2.572085 0.000000 9 H 3.905520 4.563373 2.825009 0.000000 10 H 3.411354 5.323217 4.685899 2.488008 0.000000 11 H 2.156303 4.685888 5.323251 4.309875 2.480175 12 H 1.088211 2.825007 4.563392 4.993532 4.309875 13 H 3.333732 1.100063 2.715789 4.975280 5.989675 14 H 4.226949 2.715765 1.100057 3.575445 5.470944 15 S 3.774621 1.966451 1.966566 4.294710 5.586172 16 O 3.920899 2.901408 2.901527 4.418549 5.343112 17 O 5.068673 2.817449 2.817751 5.467022 6.983596 18 H 4.552017 3.635195 1.091740 2.588548 4.815037 19 H 2.747927 1.091747 3.635207 5.481040 5.897222 11 12 13 14 15 11 H 0.000000 12 H 2.488010 0.000000 13 H 5.470913 3.575373 0.000000 14 H 5.989650 4.975217 2.397010 0.000000 15 S 5.586198 4.294704 2.501853 2.501927 0.000000 16 O 5.343172 4.418578 3.734544 3.734621 1.448461 17 O 6.983533 5.466791 2.903264 2.903535 1.443910 18 H 5.897285 5.481075 3.779768 1.755615 2.638983 19 H 4.815007 2.588543 1.755603 3.779752 2.638854 16 17 18 19 16 O 0.000000 17 O 2.476070 0.000000 18 H 3.283535 3.315403 0.000000 19 H 3.283372 3.314967 4.674332 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): 2.2341548 0.7271899 0.6735419 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 342.0046315382 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568082022614E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9984 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-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 -0.002358869 -0.000494085 0.009296075 2 6 -0.002361970 0.000493876 0.009298864 3 6 -0.001614044 0.000618631 -0.003474742 4 6 0.001145109 -0.001528767 -0.002631509 5 6 0.001144607 0.001529122 -0.002628781 6 6 -0.001613307 -0.000618122 -0.003473787 7 6 -0.020164356 0.015265777 0.025322908 8 6 -0.020178016 -0.015275039 0.025333668 9 1 0.000030545 0.000046041 -0.000209681 10 1 -0.000086547 0.000091850 -0.000124723 11 1 -0.000086783 -0.000091776 -0.000124096 12 1 0.000030504 -0.000046012 -0.000209422 13 1 0.000516748 -0.001366084 0.000923959 14 1 0.000516487 0.001365772 0.000924424 15 16 0.036210117 -0.000011867 -0.045324060 16 8 0.002676987 0.000007502 -0.018141701 17 8 0.010174413 0.000014055 -0.000811488 18 1 -0.001991609 -0.001386318 0.003027663 19 1 -0.001990018 0.001385443 0.003026430 ------------------------------------------------------------------- Cartesian Forces: Max 0.045324060 RMS 0.010793975 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592394 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41960 # 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 0.722245 -0.709530 -0.614622 2 6 0 0.722304 0.709571 -0.614610 3 6 0 1.825284 1.409054 -0.108570 4 6 0 2.908059 0.700800 0.418658 5 6 0 2.908024 -0.700987 0.418583 6 6 0 1.825188 -1.409129 -0.108668 7 6 0 -0.631387 -1.278118 -0.821707 8 6 0 -0.631272 1.278275 -0.821755 9 1 0 1.820513 2.497075 -0.090716 10 1 0 3.751410 1.240503 0.847586 11 1 0 3.751361 -1.240779 0.847427 12 1 0 1.820340 -2.497151 -0.090894 13 1 0 -0.995993 -1.207532 -1.858696 14 1 0 -0.995867 1.207662 -1.858740 15 16 0 -1.652424 0.000063 0.220245 16 8 0 -1.381735 0.000039 1.643667 17 8 0 -3.038127 -0.000113 -0.187206 18 1 0 -0.733168 2.328592 -0.537863 19 1 0 -0.733357 -2.328429 -0.537792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419101 0.000000 3 C 2.441553 1.400685 0.000000 4 C 2.799014 2.417694 1.397138 0.000000 5 C 2.417688 2.799024 2.429504 1.401787 0.000000 6 C 1.400683 2.441562 2.818183 2.429503 1.397137 7 C 1.482733 2.413768 3.710080 4.240554 3.794579 8 C 2.413768 1.482734 2.561328 3.794596 4.240581 9 H 3.429721 2.162336 1.088178 2.160746 3.416089 10 H 3.887997 3.405200 2.156990 1.089266 2.159798 11 H 3.405196 3.888008 3.412524 2.159799 1.089266 12 H 2.162335 3.429728 3.906248 3.416089 2.160747 13 H 2.179006 2.859297 4.227182 4.906087 4.547959 14 H 2.859259 2.179005 3.326041 4.547976 4.906068 15 S 2.615258 2.615285 3.766673 4.618268 4.618278 16 O 3.167031 3.167054 3.916712 4.515977 4.516005 17 O 3.850501 3.850606 5.064060 6.017930 6.017883 18 H 3.369615 2.178420 2.752366 4.101606 4.832331 19 H 2.178420 3.369614 4.549687 4.832280 4.101570 6 7 8 9 10 6 C 0.000000 7 C 2.561319 0.000000 8 C 3.710098 2.556392 0.000000 9 H 3.906248 4.560510 2.833927 0.000000 10 H 3.412522 5.323430 4.689992 2.487518 0.000000 11 H 2.156989 4.689977 5.323464 4.310434 2.481282 12 H 1.088178 2.833919 4.560526 4.994226 4.310433 13 H 3.326004 1.101483 2.717996 4.978210 5.987877 14 H 4.227138 2.717974 1.101478 3.566580 5.464606 15 S 3.766668 1.939568 1.939675 4.288713 5.579755 16 O 3.916732 2.876591 2.876697 4.415616 5.340569 17 O 5.063925 2.797907 2.798193 5.463666 6.979093 18 H 4.549720 3.619293 1.092769 2.598002 4.818179 19 H 2.752347 1.092776 3.619304 5.477921 5.896583 11 12 13 14 15 11 H 0.000000 12 H 2.487520 0.000000 13 H 5.464574 3.566507 0.000000 14 H 5.987852 4.978146 2.415193 0.000000 15 S 5.579779 4.288703 2.492224 2.492296 0.000000 16 O 5.340628 4.415648 3.724724 3.724795 1.448931 17 O 6.979031 5.463440 2.902077 2.902339 1.444365 18 H 5.896647 5.477954 3.783893 1.752202 2.615685 19 H 4.818144 2.597991 1.752191 3.783880 2.615564 16 17 18 19 16 O 0.000000 17 O 2.468953 0.000000 18 H 3.256051 3.295249 0.000000 19 H 3.255905 3.294833 4.657021 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): 2.2524898 0.7295770 0.6748380 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 342.3868046986 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614719662520E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9982 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-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 -0.002931179 -0.000523852 0.009301636 2 6 -0.002934446 0.000523419 0.009304480 3 6 -0.001441397 0.000728561 -0.003055871 4 6 0.000932003 -0.001170270 -0.002914561 5 6 0.000931609 0.001170759 -0.002911855 6 6 -0.001440409 -0.000728115 -0.003054894 7 6 -0.017347072 0.012470745 0.023188973 8 6 -0.017360637 -0.012481116 0.023200217 9 1 0.000040145 0.000057434 -0.000236274 10 1 -0.000057275 0.000074397 -0.000181488 11 1 -0.000057484 -0.000074300 -0.000180882 12 1 0.000040139 -0.000057409 -0.000236043 13 1 0.000310688 -0.001351610 0.001026334 14 1 0.000310318 0.001351259 0.001026909 15 16 0.031697140 -0.000009716 -0.040973143 16 8 0.003373832 0.000007125 -0.017391169 17 8 0.009505788 0.000013637 -0.001778627 18 1 -0.001786674 -0.001196842 0.002933762 19 1 -0.001785089 0.001195895 0.002932495 ------------------------------------------------------------------- Cartesian Forces: Max 0.040973143 RMS 0.009687431 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615790 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66383 # 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 0.720269 -0.709852 -0.608763 2 6 0 0.720325 0.709893 -0.608750 3 6 0 1.824415 1.409537 -0.110363 4 6 0 2.908587 0.700155 0.416732 5 6 0 2.908552 -0.700342 0.416658 6 6 0 1.824320 -1.409612 -0.110460 7 6 0 -0.641435 -1.271189 -0.807765 8 6 0 -0.641327 1.271338 -0.807806 9 1 0 1.820844 2.497535 -0.092591 10 1 0 3.751102 1.240989 0.845977 11 1 0 3.751051 -1.241264 0.845823 12 1 0 1.820671 -2.497611 -0.092767 13 1 0 -0.994380 -1.217706 -1.851212 14 1 0 -0.994257 1.217833 -1.851251 15 16 0 -1.645485 0.000061 0.211097 16 8 0 -1.379975 0.000042 1.635673 17 8 0 -3.033826 -0.000107 -0.188293 18 1 0 -0.745670 2.320420 -0.516249 19 1 0 -0.745847 -2.320263 -0.516187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419745 0.000000 3 C 2.441179 1.398894 0.000000 4 C 2.797946 2.416650 1.398742 0.000000 5 C 2.416644 2.797957 2.429958 1.400498 0.000000 6 C 1.398892 2.441188 2.819149 2.429956 1.398741 7 C 1.486249 2.412195 3.708514 4.241256 3.798353 8 C 2.412193 1.486251 2.566206 3.798373 4.241284 9 H 3.430019 2.161764 1.088149 2.161752 3.415972 10 H 3.886901 3.403513 2.157572 1.089304 2.159391 11 H 3.403508 3.886914 3.413644 2.159392 1.089304 12 H 2.161763 3.430027 3.907190 3.415972 2.161753 13 H 2.177524 2.863488 4.228305 4.904581 4.543542 14 H 2.863450 2.177523 3.318487 4.543559 4.904562 15 S 2.602487 2.602512 3.759012 4.612157 4.612167 16 O 3.154753 3.154772 3.911960 4.513064 4.513093 17 O 3.843665 3.843766 5.059217 6.014042 6.013997 18 H 3.367503 2.179792 2.756771 4.104790 4.832045 19 H 2.179792 3.367503 4.547786 4.831994 4.104751 6 7 8 9 10 6 C 0.000000 7 C 2.566192 0.000000 8 C 3.708531 2.542527 0.000000 9 H 3.907190 4.558242 2.842073 0.000000 10 H 3.413641 5.323559 4.693544 2.487110 0.000000 11 H 2.157571 4.693526 5.323594 4.311026 2.482252 12 H 1.088149 2.842059 4.558256 4.995146 4.311025 13 H 3.318450 1.102819 2.721889 4.982093 5.986619 14 H 4.228262 2.721869 1.102814 3.557431 5.458389 15 S 3.759006 1.913707 1.913803 4.283111 5.573700 16 O 3.911983 2.851642 2.851733 4.412438 5.337745 17 O 5.059086 2.779016 2.779284 5.460329 6.974617 18 H 4.547818 3.604927 1.093830 2.607268 4.820974 19 H 2.756748 1.093836 3.604937 5.475264 5.895809 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 5.458358 3.557358 0.000000 14 H 5.986595 4.982029 2.435539 0.000000 15 S 5.573722 4.283099 2.481937 2.482005 0.000000 16 O 5.337803 4.412472 3.713483 3.713547 1.449107 17 O 6.974556 5.460109 2.899515 2.899767 1.444646 18 H 5.895874 5.475295 3.789764 1.749207 2.592829 19 H 4.820935 2.607250 1.749197 3.789753 2.592720 16 17 18 19 16 O 0.000000 17 O 2.462128 0.000000 18 H 3.227578 3.275372 0.000000 19 H 3.227451 3.274979 4.640683 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): 2.2708096 0.7320652 0.6760914 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 342.7739046976 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 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) = -0.656290244348E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9981 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 -0.003322346 -0.000513171 0.009191314 2 6 -0.003325741 0.000512453 0.009194215 3 6 -0.001298864 0.000791253 -0.002608918 4 6 0.000740344 -0.000862467 -0.003167232 5 6 0.000740083 0.000863113 -0.003164542 6 6 -0.001297580 -0.000790888 -0.002607947 7 6 -0.014358582 0.009370762 0.020693874 8 6 -0.014371630 -0.009381779 0.020705246 9 1 0.000046437 0.000064400 -0.000259962 10 1 -0.000024183 0.000055933 -0.000244011 11 1 -0.000024361 -0.000055810 -0.000243423 12 1 0.000046474 -0.000064377 -0.000259759 13 1 0.000157714 -0.001356196 0.001067745 14 1 0.000157246 0.001355807 0.001068404 15 16 0.026607678 -0.000007832 -0.035949549 16 8 0.004016645 0.000006672 -0.016224608 17 8 0.008582944 0.000013109 -0.002786376 18 1 -0.001536907 -0.000983787 0.002798398 19 1 -0.001535373 0.000982803 0.002797129 ------------------------------------------------------------------- Cartesian Forces: Max 0.035949549 RMS 0.008447688 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738019 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.90803 # 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 0.717772 -0.710206 -0.602147 2 6 0 0.717826 0.710246 -0.602132 3 6 0 1.823511 1.410122 -0.112092 4 6 0 2.909070 0.699618 0.414344 5 6 0 2.909035 -0.699804 0.414272 6 6 0 1.823417 -1.410197 -0.112188 7 6 0 -0.650793 -1.265532 -0.793636 8 6 0 -0.650694 1.265674 -0.793669 9 1 0 1.821266 2.498108 -0.094931 10 1 0 3.751052 1.241387 0.843561 11 1 0 3.751000 -1.241661 0.843412 12 1 0 1.821094 -2.498184 -0.095106 13 1 0 -0.993591 -1.229534 -1.842477 14 1 0 -0.993473 1.229658 -1.842511 15 16 0 -1.638949 0.000059 0.202009 16 8 0 -1.377622 0.000046 1.627218 17 8 0 -3.029446 -0.000100 -0.190100 18 1 0 -0.757725 2.312961 -0.492714 19 1 0 -0.757890 -2.312814 -0.492664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420452 0.000000 3 C 2.441025 1.397321 0.000000 4 C 2.796899 2.415551 1.400139 0.000000 5 C 2.415544 2.796912 2.430475 1.399422 0.000000 6 C 1.397318 2.441036 2.820319 2.430473 1.400137 7 C 1.489303 2.411118 3.707534 4.241892 3.801508 8 C 2.411116 1.489307 2.570429 3.801531 4.241921 9 H 3.430488 2.161315 1.088124 2.162694 3.416017 10 H 3.885817 3.401852 2.158045 1.089346 2.159052 11 H 3.401847 3.885831 3.414697 2.159053 1.089346 12 H 2.161314 3.430495 3.908344 3.416016 2.162695 13 H 2.176438 2.868824 4.230613 4.903634 4.539165 14 H 2.868786 2.176436 3.310939 4.539182 4.903617 15 S 2.589455 2.589478 3.751742 4.606402 4.606411 16 O 3.140892 3.140906 3.906503 4.509567 4.509596 17 O 3.836102 3.836198 5.054306 6.010070 6.010026 18 H 3.365799 2.181265 2.760937 4.107434 4.831616 19 H 2.181265 3.365800 4.546286 4.831563 4.107392 6 7 8 9 10 6 C 0.000000 7 C 2.570411 0.000000 8 C 3.707550 2.531206 0.000000 9 H 3.908344 4.556780 2.849161 0.000000 10 H 3.414693 5.323654 4.696433 2.486803 0.000000 11 H 2.158044 4.696411 5.323690 4.311639 2.483047 12 H 1.088124 2.849140 4.556792 4.996292 4.311638 13 H 3.310902 1.104026 2.728304 4.987249 5.985974 14 H 4.230569 2.728285 1.104022 3.547641 5.452122 15 S 3.751736 1.889307 1.889392 4.278026 5.568177 16 O 3.906529 2.826748 2.826823 4.408968 5.334636 17 O 5.054179 2.761081 2.761329 5.457061 6.970287 18 H 4.546317 3.592715 1.094916 2.616048 4.823171 19 H 2.760910 1.094921 3.592724 5.473135 5.894777 11 12 13 14 15 11 H 0.000000 12 H 2.486806 0.000000 13 H 5.452091 3.547566 0.000000 14 H 5.985952 4.987185 2.459192 0.000000 15 S 5.568197 4.278012 2.471500 2.471561 0.000000 16 O 5.334694 4.409006 3.701099 3.701154 1.448970 17 O 6.970228 5.456848 2.895957 2.896197 1.444726 18 H 5.894843 5.473163 3.798258 1.746733 2.570742 19 H 4.823127 2.616022 1.746724 3.798248 2.570645 16 17 18 19 16 O 0.000000 17 O 2.455844 0.000000 18 H 3.198119 3.256155 0.000000 19 H 3.198013 3.255789 4.625775 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): 2.2888743 0.7346526 0.6772729 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 343.1605048299 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 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) = -0.692394848656E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9980 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003524533 -0.000477673 0.008941354 2 6 -0.003527986 0.000476627 0.008944286 3 6 -0.001177563 0.000805213 -0.002139566 4 6 0.000588643 -0.000609144 -0.003378046 5 6 0.000588543 0.000609971 -0.003375380 6 6 -0.001175951 -0.000804943 -0.002138635 7 6 -0.011306460 0.006127598 0.017931718 8 6 -0.011318487 -0.006138660 0.017942744 9 1 0.000049708 0.000066636 -0.000277404 10 1 0.000012964 0.000037480 -0.000310659 11 1 0.000012820 -0.000037324 -0.000310089 12 1 0.000049796 -0.000066617 -0.000277230 13 1 0.000062817 -0.001374095 0.001053937 14 1 0.000062279 0.001373687 0.001054644 15 16 0.021124027 -0.000006366 -0.030453294 16 8 0.004556724 0.000006126 -0.014649354 17 8 0.007420558 0.000012464 -0.003796925 18 1 -0.001249665 -0.000758134 0.002619563 19 1 -0.001248232 0.000757156 0.002618333 ------------------------------------------------------------------- Cartesian Forces: Max 0.030453294 RMS 0.007133102 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978434 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15216 # 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 0.714727 -0.710586 -0.594615 2 6 0 0.714778 0.710625 -0.594597 3 6 0 1.822545 1.410806 -0.113723 4 6 0 2.909536 0.699177 0.411362 5 6 0 2.909501 -0.699362 0.411293 6 6 0 1.822453 -1.410880 -0.113818 7 6 0 -0.659243 -1.261617 -0.779384 8 6 0 -0.659155 1.261749 -0.779408 9 1 0 1.821786 2.498788 -0.097824 10 1 0 3.751397 1.241673 0.840010 11 1 0 3.751344 -1.241945 0.839867 12 1 0 1.821615 -2.498864 -0.097997 13 1 0 -0.993332 -1.243721 -1.832565 14 1 0 -0.993219 1.243840 -1.832592 15 16 0 -1.633027 0.000057 0.193088 16 8 0 -1.374542 0.000050 1.618367 17 8 0 -3.025091 -0.000092 -0.192876 18 1 0 -0.768888 2.306532 -0.466947 19 1 0 -0.769039 -2.306394 -0.466909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421211 0.000000 3 C 2.441070 1.395937 0.000000 4 C 2.795820 2.414342 1.401313 0.000000 5 C 2.414335 2.795834 2.431033 1.398539 0.000000 6 C 1.395935 2.441081 2.821686 2.431030 1.401311 7 C 1.491833 2.410771 3.707320 4.242496 3.803916 8 C 2.410768 1.491839 2.573750 3.803942 4.242526 9 H 3.431102 2.160967 1.088099 2.163579 3.416210 10 H 3.884692 3.400171 2.158398 1.089390 2.158751 11 H 3.400165 3.884707 3.415653 2.158752 1.089390 12 H 2.160965 3.431111 3.909701 3.416209 2.163580 13 H 2.175825 2.875704 4.234394 4.903309 4.534680 14 H 2.875664 2.175822 3.303168 4.534698 4.903293 15 S 2.576322 2.576342 3.745040 4.601227 4.601235 16 O 3.125274 3.125282 3.900223 4.505438 4.505467 17 O 3.827849 3.827939 5.049403 6.006154 6.006112 18 H 3.364581 2.182768 2.764529 4.109236 4.830864 19 H 2.182767 3.364583 4.545175 4.830810 4.109190 6 7 8 9 10 6 C 0.000000 7 C 2.573727 0.000000 8 C 3.707334 2.523365 0.000000 9 H 3.909701 4.556388 2.854801 0.000000 10 H 3.415649 5.323781 4.698498 2.486618 0.000000 11 H 2.158397 4.698472 5.323817 4.312256 2.483619 12 H 1.088099 2.854772 4.556396 4.997652 4.312254 13 H 3.303130 1.105045 2.738283 4.994055 5.986008 14 H 4.234351 2.738266 1.105041 3.536745 5.445566 15 S 3.745033 1.867024 1.867094 4.273642 5.563465 16 O 3.900252 2.802261 2.802319 4.405170 5.331296 17 O 5.049282 2.744571 2.744798 5.453957 6.966321 18 H 4.545206 3.583479 1.096013 2.623891 4.824421 19 H 2.764497 1.096018 3.583486 5.471597 5.893314 11 12 13 14 15 11 H 0.000000 12 H 2.486622 0.000000 13 H 5.445534 3.536670 0.000000 14 H 5.985987 4.993991 2.487561 0.000000 15 S 5.563483 4.273627 2.461597 2.461651 0.000000 16 O 5.331353 4.405212 3.687983 3.688027 1.448529 17 O 6.966263 5.453753 2.891926 2.892151 1.444580 18 H 5.893382 5.471623 3.810457 1.744885 2.549942 19 H 4.824373 2.623857 1.744877 3.810447 2.549860 16 17 18 19 16 O 0.000000 17 O 2.450493 0.000000 18 H 3.167840 3.238222 0.000000 19 H 3.167758 3.237884 4.612925 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): 2.3062910 0.7373182 0.6783347 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 343.5372325459 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 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) = -0.722954513425E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9979 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-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 -0.003531853 -0.000427342 0.008527070 2 6 -0.003535244 0.000425949 0.008529958 3 6 -0.001064029 0.000770193 -0.001656970 4 6 0.000499032 -0.000410942 -0.003533579 5 6 0.000499108 0.000411973 -0.003530967 6 6 -0.001062089 -0.000770036 -0.001656114 7 6 -0.008348765 0.002986639 0.015052915 8 6 -0.008359236 -0.002997049 0.015063028 9 1 0.000050121 0.000063940 -0.000284111 10 1 0.000053966 0.000020269 -0.000378347 11 1 0.000053860 -0.000020079 -0.000377796 12 1 0.000050267 -0.000063925 -0.000283964 13 1 0.000025233 -0.001392638 0.000995013 14 1 0.000024671 0.001392242 0.000995720 15 16 0.015535146 -0.000005415 -0.024785857 16 8 0.004925572 0.000005465 -0.012715625 17 8 0.006061737 0.000011685 -0.004752845 18 1 -0.000939385 -0.000536668 0.002396811 19 1 -0.000938108 0.000535740 0.002395658 ------------------------------------------------------------------- Cartesian Forces: Max 0.024785857 RMS 0.005830365 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002349563 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 4.39617 # 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 0.711144 -0.710984 -0.586061 2 6 0 0.711192 0.711022 -0.586040 3 6 0 1.821505 1.411570 -0.115186 4 6 0 2.910050 0.698822 0.407641 5 6 0 2.910015 -0.699006 0.407574 6 6 0 1.821414 -1.411645 -0.115281 7 6 0 -0.666489 -1.259958 -0.765168 8 6 0 -0.666410 1.260080 -0.765182 9 1 0 1.822403 2.499556 -0.101296 10 1 0 3.752342 1.241824 0.834913 11 1 0 3.752287 -1.242093 0.834776 12 1 0 1.822234 -2.499631 -0.101467 13 1 0 -0.993182 -1.260957 -1.821611 14 1 0 -0.993077 1.261071 -1.821630 15 16 0 -1.628025 0.000055 0.184515 16 8 0 -1.370639 0.000054 1.609308 17 8 0 -3.020950 -0.000083 -0.196921 18 1 0 -0.778499 2.301508 -0.438854 19 1 0 -0.778635 -2.301381 -0.438829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422007 0.000000 3 C 2.441283 1.394728 0.000000 4 C 2.794671 2.412991 1.402244 0.000000 5 C 2.412983 2.794687 2.431598 1.397828 0.000000 6 C 1.394725 2.441296 2.823215 2.431593 1.402242 7 C 1.493762 2.411401 3.708053 4.243104 3.805440 8 C 2.411397 1.493769 2.575881 3.805469 4.243135 9 H 3.431831 2.160698 1.088074 2.164402 3.416526 10 H 3.883492 3.398448 2.158618 1.089435 2.158461 11 H 3.398442 3.883509 3.416472 2.158463 1.089435 12 H 2.160696 3.431839 3.911226 3.416524 2.164403 13 H 2.175725 2.884480 4.239900 4.903623 4.529901 14 H 2.884441 2.175722 3.294916 4.529919 4.903609 15 S 2.563411 2.563429 3.739178 4.596975 4.596983 16 O 3.107900 3.107901 3.893076 4.500731 4.500761 17 O 3.819076 3.819158 5.044682 6.002560 6.002521 18 H 3.363899 2.184144 2.767086 4.109811 4.829561 19 H 2.184143 3.363901 4.544390 4.829506 4.109762 6 7 8 9 10 6 C 0.000000 7 C 2.575854 0.000000 8 C 3.708066 2.520038 0.000000 9 H 3.911226 4.557329 2.858537 0.000000 10 H 3.416467 5.324024 4.699575 2.486572 0.000000 11 H 2.158617 4.699545 5.324061 4.312844 2.483917 12 H 1.088074 2.858501 4.557334 4.999187 4.312842 13 H 3.294878 1.105803 2.752898 5.002845 5.986737 14 H 4.239858 2.752882 1.105800 3.524247 5.438436 15 S 3.739172 1.847724 1.847780 4.270204 5.559978 16 O 3.893110 2.778775 2.778814 4.401044 5.327909 17 O 5.044568 2.730142 2.730346 5.451184 6.963081 18 H 4.544420 3.578137 1.097098 2.630182 4.824306 19 H 2.767051 1.097103 3.578143 5.470678 5.891220 11 12 13 14 15 11 H 0.000000 12 H 2.486576 0.000000 13 H 5.438403 3.524170 0.000000 14 H 5.986719 5.002781 2.522028 0.000000 15 S 5.559994 4.270188 2.453104 2.453149 0.000000 16 O 5.327964 4.401092 3.674755 3.674786 1.447854 17 O 6.963026 5.450989 2.888124 2.888332 1.444207 18 H 5.891287 5.470701 3.827435 1.743738 2.531199 19 H 4.824253 2.630140 1.743731 3.827426 2.531132 16 17 18 19 16 O 0.000000 17 O 2.446628 0.000000 18 H 3.137242 3.222490 0.000000 19 H 3.137186 3.222183 4.602888 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): 2.3224792 0.7400007 0.6792044 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 343.8892181148 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 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) = -0.748313691745E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9978 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 -0.003347304 -0.000367551 0.007934941 2 6 -0.003350461 0.000365837 0.007937656 3 6 -0.000941357 0.000689315 -0.001178787 4 6 0.000494685 -0.000265309 -0.003620495 5 6 0.000494948 0.000266548 -0.003617998 6 6 -0.000939137 -0.000689262 -0.001178038 7 6 -0.005699549 0.000279601 0.012275942 8 6 -0.005708002 -0.000288702 0.012284589 9 1 0.000047656 0.000056463 -0.000274814 10 1 0.000097389 0.000005757 -0.000441727 11 1 0.000097319 -0.000005530 -0.000441203 12 1 0.000047864 -0.000056457 -0.000274693 13 1 0.000035331 -0.001391635 0.000906314 14 1 0.000034800 0.001391294 0.000906972 15 16 0.010262456 -0.000004970 -0.019364129 16 8 0.005035019 0.000004670 -0.010553040 17 8 0.004601315 0.000010767 -0.005571497 18 1 -0.000632020 -0.000342327 0.002135519 19 1 -0.000630950 0.000341491 0.002134487 ------------------------------------------------------------------- Cartesian Forces: Max 0.019364129 RMS 0.004651519 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 = 0.000000903 at pt 33 Maximum DWI gradient std dev = 0.002841732 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 4.64003 # 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 0.707138 -0.711386 -0.576547 2 6 0 0.707182 0.711421 -0.576523 3 6 0 1.820415 1.412375 -0.116374 4 6 0 2.910732 0.698543 0.403070 5 6 0 2.910698 -0.698726 0.403006 6 6 0 1.820328 -1.412449 -0.116468 7 6 0 -0.672241 -1.260885 -0.751240 8 6 0 -0.672172 1.260997 -0.751244 9 1 0 1.823096 2.500362 -0.105212 10 1 0 3.754147 1.241824 0.827871 11 1 0 3.754092 -1.242090 0.827741 12 1 0 1.822931 -2.500437 -0.105382 13 1 0 -0.992642 -1.281538 -1.809869 14 1 0 -0.992544 1.281648 -1.809879 15 16 0 -1.624285 0.000053 0.176541 16 8 0 -1.365967 0.000058 1.600390 17 8 0 -3.017300 -0.000074 -0.202492 18 1 0 -0.785819 2.298177 -0.408839 19 1 0 -0.785942 -2.298061 -0.408829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422807 0.000000 3 C 2.441619 1.393686 0.000000 4 C 2.793453 2.411514 1.402914 0.000000 5 C 2.411506 2.793470 2.432122 1.397270 0.000000 6 C 1.393683 2.441632 2.824823 2.432117 1.402912 7 C 1.495043 2.413157 3.709812 4.243759 3.806016 8 C 2.413153 1.495051 2.576619 3.806047 4.243791 9 H 3.432614 2.160487 1.088048 2.165145 3.416918 10 H 3.882226 3.396711 2.158704 1.089476 2.158160 11 H 3.396704 3.882245 3.417110 2.158161 1.089476 12 H 2.160485 3.432623 3.912828 3.416916 2.165146 13 H 2.176099 2.895243 4.247162 4.904503 4.524660 14 H 2.895205 2.176096 3.285999 4.524679 4.904492 15 S 2.551238 2.551252 3.734489 4.594081 4.594088 16 O 3.089170 3.089164 3.885222 4.495733 4.495763 17 O 3.810160 3.810235 5.040428 5.999695 5.999658 18 H 3.363706 2.185169 2.768148 4.108834 4.827501 19 H 2.185167 3.363707 4.543783 4.827444 4.108782 6 7 8 9 10 6 C 0.000000 7 C 2.576588 0.000000 8 C 3.709826 2.521882 0.000000 9 H 3.912828 4.559719 2.860025 0.000000 10 H 3.417104 5.324477 4.699603 2.486668 0.000000 11 H 2.158703 4.699570 5.324514 4.313362 2.483915 12 H 1.088048 2.859983 4.559721 5.000799 4.313360 13 H 3.285962 1.106245 2.772701 5.013681 5.988074 14 H 4.247122 2.772686 1.106243 3.509841 5.430505 15 S 3.734484 1.832247 1.832289 4.267946 5.558215 16 O 3.885261 2.757063 2.757082 4.396672 5.324879 17 O 5.040322 2.718468 2.718649 5.448951 6.961067 18 H 4.543812 3.577298 1.098135 2.634294 4.822512 19 H 2.768108 1.098139 3.577302 5.470295 5.888346 11 12 13 14 15 11 H 0.000000 12 H 2.486672 0.000000 13 H 5.430472 3.509764 0.000000 14 H 5.988059 5.013619 2.563186 0.000000 15 S 5.558230 4.267930 2.446890 2.446926 0.000000 16 O 5.324934 4.396726 3.662203 3.662220 1.447092 17 O 6.961015 5.448768 2.885316 2.885505 1.443661 18 H 5.888414 5.470316 3.849678 1.743267 2.515366 19 H 4.822456 2.634246 1.743261 3.849668 2.515314 16 17 18 19 16 O 0.000000 17 O 2.444849 0.000000 18 H 3.107238 3.209991 0.000000 19 H 3.107208 3.209717 4.596239 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): 2.3367953 0.7425801 0.6797932 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 344.1978282250 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 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) = -0.769233584470E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9978 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 -0.002997204 -0.000301923 0.007184147 2 6 -0.002999955 0.000299966 0.007186507 3 6 -0.000793610 0.000572804 -0.000733691 4 6 0.000589670 -0.000165804 -0.003632127 5 6 0.000590083 0.000167246 -0.003629826 6 6 -0.000791232 -0.000572842 -0.000733081 7 6 -0.003579125 -0.001660095 0.009847739 8 6 -0.003585361 0.001652703 0.009854566 9 1 0.000042385 0.000045342 -0.000245604 10 1 0.000139791 -0.000004726 -0.000493416 11 1 0.000139758 0.000004984 -0.000492931 12 1 0.000042649 -0.000045341 -0.000245508 13 1 0.000072680 -0.001348432 0.000806666 14 1 0.000072234 0.001348181 0.000807236 15 16 0.005789747 -0.000004814 -0.014641166 16 8 0.004800104 0.000003748 -0.008384821 17 8 0.003194768 0.000009723 -0.006157545 18 1 -0.000364107 -0.000197865 0.001851868 19 1 -0.000363275 0.000197145 0.001850988 ------------------------------------------------------------------- Cartesian Forces: Max 0.014641166 RMS 0.003696669 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448306 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24376 NET REACTION COORDINATE UP TO THIS POINT = 4.88379 # 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 0.702945 -0.711764 -0.566346 2 6 0 0.702985 0.711797 -0.566318 3 6 0 1.819357 1.413151 -0.117175 4 6 0 2.911768 0.698329 0.397620 5 6 0 2.911735 -0.698509 0.397560 6 6 0 1.819273 -1.413226 -0.117268 7 6 0 -0.676415 -1.264211 -0.737819 8 6 0 -0.676353 1.264313 -0.737813 9 1 0 1.823817 2.501133 -0.109203 10 1 0 3.757057 1.241694 0.818666 11 1 0 3.757001 -1.241955 0.818545 12 1 0 1.823657 -2.501208 -0.109371 13 1 0 -0.991312 -1.304972 -1.797649 14 1 0 -0.991221 1.305079 -1.797651 15 16 0 -1.622020 0.000050 0.169377 16 8 0 -1.360846 0.000061 1.592026 17 8 0 -3.014398 -0.000063 -0.209673 18 1 0 -0.790448 2.296479 -0.377817 19 1 0 -0.790557 -2.296374 -0.377821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423561 0.000000 3 C 2.442007 1.392808 0.000000 4 C 2.792220 2.409996 1.403334 0.000000 5 C 2.409988 2.792239 2.432561 1.396838 0.000000 6 C 1.392806 2.442021 2.826377 2.432554 1.403332 7 C 1.495738 2.415939 3.712458 4.244507 3.805774 8 C 2.415936 1.495747 2.576027 3.805807 4.244540 9 H 3.433372 2.160311 1.088020 2.165782 3.417321 10 H 3.880960 3.395044 2.158674 1.089512 2.157843 11 H 3.395038 3.880980 3.417546 2.157845 1.089512 12 H 2.160308 3.433381 3.914370 3.417318 2.165783 13 H 2.176812 2.907607 4.255826 4.905758 4.518907 14 H 2.907571 2.176809 3.276436 4.518926 4.905750 15 S 2.540360 2.540370 3.731225 4.592921 4.592927 16 O 3.069935 3.069922 3.877098 4.491038 4.491069 17 O 3.801627 3.801694 5.036956 5.998000 5.997967 18 H 3.363821 2.185656 2.767541 4.106311 4.824657 19 H 2.185653 3.363821 4.543146 4.824600 4.106258 6 7 8 9 10 6 C 0.000000 7 C 2.575994 0.000000 8 C 3.712471 2.528524 0.000000 9 H 3.914370 4.563347 2.859323 0.000000 10 H 3.417539 5.325211 4.698751 2.486874 0.000000 11 H 2.158673 4.698717 5.325247 4.313771 2.483648 12 H 1.088020 2.859277 4.563347 5.002341 4.313769 13 H 3.276399 1.106374 2.797084 5.026156 5.989793 14 H 4.255790 2.797070 1.106372 3.493686 5.421741 15 S 3.731221 1.820859 1.820890 4.266944 5.558572 16 O 3.877142 2.737701 2.737703 4.392223 5.322844 17 O 5.036859 2.709829 2.709988 5.447422 6.960750 18 H 4.543175 3.580659 1.099082 2.635985 4.819122 19 H 2.767499 1.099085 3.580661 5.470209 5.884751 11 12 13 14 15 11 H 0.000000 12 H 2.486879 0.000000 13 H 5.421708 3.493610 0.000000 14 H 5.989781 5.026097 2.610051 0.000000 15 S 5.558585 4.266929 2.443372 2.443400 0.000000 16 O 5.322898 4.392284 3.650968 3.650973 1.446425 17 O 6.960702 5.447253 2.883979 2.884149 1.443051 18 H 5.884818 5.470229 3.876431 1.743305 2.502901 19 H 4.819064 2.635932 1.743299 3.876422 2.502863 16 17 18 19 16 O 0.000000 17 O 2.445476 0.000000 18 H 3.078826 3.201302 0.000000 19 H 3.078822 3.201060 4.592853 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): 2.3489123 0.7449000 0.6800287 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 344.4488762020 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 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) = -0.786657839207E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 -0.002538896 -0.000236057 0.006339093 2 6 -0.002541122 0.000233969 0.006340964 3 6 -0.000614160 0.000438950 -0.000353758 4 6 0.000774045 -0.000102355 -0.003576424 5 6 0.000774555 0.000103960 -0.003574418 6 6 -0.000611791 -0.000439038 -0.000353262 7 6 -0.002096396 -0.002684132 0.007927206 8 6 -0.002100581 0.002678456 0.007932181 9 1 0.000035118 0.000032929 -0.000197595 10 1 0.000176471 -0.000010679 -0.000526878 11 1 0.000176471 0.000010955 -0.000526451 12 1 0.000035419 -0.000032931 -0.000197522 13 1 0.000112110 -0.001250881 0.000711898 14 1 0.000111776 0.001250726 0.000712363 15 16 0.002443807 -0.000004620 -0.010900800 16 8 0.004188658 0.000002744 -0.006450652 17 8 0.002008840 0.000008607 -0.006446871 18 1 -0.000167459 -0.000112345 0.001570819 19 1 -0.000166863 0.000111742 0.001570107 ------------------------------------------------------------------- Cartesian Forces: Max 0.010900800 RMS 0.002991102 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 = 0.000000110 at pt 32 Maximum DWI gradient std dev = 0.004195247 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12762 # 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 0.698844 -0.712098 -0.555804 2 6 0 0.698881 0.712126 -0.555774 3 6 0 1.818449 1.413835 -0.117522 4 6 0 2.913379 0.698162 0.391318 5 6 0 2.913347 -0.698339 0.391261 6 6 0 1.818370 -1.413910 -0.117614 7 6 0 -0.679228 -1.269220 -0.724917 8 6 0 -0.679173 1.269313 -0.724904 9 1 0 1.824511 2.501801 -0.112762 10 1 0 3.761233 1.241481 0.807311 11 1 0 3.761178 -1.241736 0.807198 12 1 0 1.824357 -2.501876 -0.112929 13 1 0 -0.989078 -1.330106 -1.785153 14 1 0 -0.988993 1.330210 -1.785147 15 16 0 -1.621196 0.000047 0.163074 16 8 0 -1.355842 0.000064 1.584482 17 8 0 -3.012345 -0.000052 -0.218352 18 1 0 -0.792642 2.295932 -0.346743 19 1 0 -0.792741 -2.295838 -0.346761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424224 0.000000 3 C 2.442376 1.392083 0.000000 4 C 2.791065 2.408565 1.403559 0.000000 5 C 2.408557 2.791084 2.432887 1.396501 0.000000 6 C 1.392081 2.442390 2.827745 2.432880 1.403556 7 C 1.496017 2.419406 3.715657 4.245397 3.805043 8 C 2.419403 1.496025 2.574474 3.805075 4.245430 9 H 3.434029 2.160148 1.087993 2.166297 3.417675 10 H 3.879791 3.393555 2.158571 1.089542 2.157524 11 H 3.393550 3.879811 3.417800 2.157527 1.089542 12 H 2.160145 3.434039 3.915719 3.417671 2.166299 13 H 2.177685 2.920838 4.265258 4.907145 4.512740 14 H 2.920805 2.177683 3.266451 4.512759 4.907140 15 S 2.531111 2.531117 3.729436 4.593673 4.593679 16 O 3.051186 3.051167 3.869327 4.487453 4.487485 17 O 3.793917 3.793976 5.034464 5.997784 5.997754 18 H 3.363997 2.185583 2.765581 4.102706 4.821272 19 H 2.185580 3.363997 4.542306 4.821216 4.102653 6 7 8 9 10 6 C 0.000000 7 C 2.574441 0.000000 8 C 3.715670 2.538532 0.000000 9 H 3.915719 4.567717 2.856952 0.000000 10 H 3.417792 5.326259 4.697410 2.487133 0.000000 11 H 2.158570 4.697375 5.326294 4.314055 2.483216 12 H 1.087993 2.856906 4.567717 5.003677 4.314052 13 H 3.266416 1.106262 2.824385 5.039513 5.991610 14 H 4.265226 2.824372 1.106261 3.476392 5.412334 15 S 3.729433 1.812973 1.812994 4.267054 5.561181 16 O 3.869377 2.720701 2.720688 4.387935 5.322553 17 O 5.034376 2.703854 2.703993 5.446613 6.962381 18 H 4.542335 3.586946 1.099922 2.635644 4.814716 19 H 2.765539 1.099924 3.586947 5.470110 5.880747 11 12 13 14 15 11 H 0.000000 12 H 2.487139 0.000000 13 H 5.412303 3.476320 0.000000 14 H 5.991601 5.039459 2.660317 0.000000 15 S 5.561193 4.267041 2.442227 2.442249 0.000000 16 O 5.322606 4.388004 3.641197 3.641191 1.445964 17 O 6.962337 5.446460 2.884011 2.884163 1.442492 18 H 5.880812 5.470129 3.905863 1.743610 2.493492 19 H 4.814658 2.635590 1.743605 3.905855 2.493463 16 17 18 19 16 O 0.000000 17 O 2.448309 0.000000 18 H 3.052513 3.196108 0.000000 19 H 3.052532 3.195898 4.591770 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): 2.3591054 0.7468273 0.6798825 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 344.6404043127 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 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) = -0.801383226273E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9977 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-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 -0.002042626 -0.000177537 0.005486442 2 6 -0.002044298 0.000175429 0.005487747 3 6 -0.000410174 0.000307607 -0.000059009 4 6 0.001011499 -0.000063793 -0.003474393 5 6 0.001012041 0.000065497 -0.003472753 6 6 -0.000407973 -0.000307706 -0.000058598 7 6 -0.001180302 -0.002930301 0.006499460 8 6 -0.001182866 0.002926044 0.006502845 9 1 0.000027717 0.000021709 -0.000138350 10 1 0.000203939 -0.000012819 -0.000540307 11 1 0.000203967 0.000013096 -0.000539953 12 1 0.000028030 -0.000021710 -0.000138291 13 1 0.000136963 -0.001106790 0.000628805 14 1 0.000136739 0.001106705 0.000629166 15 16 0.000220478 -0.000004157 -0.008120683 16 8 0.003251002 0.000001739 -0.004871994 17 8 0.001133771 0.000007482 -0.006446265 18 1 -0.000049150 -0.000075402 0.001313337 19 1 -0.000048758 0.000074906 0.001312794 ------------------------------------------------------------------- Cartesian Forces: Max 0.008120683 RMS 0.002479420 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005016427 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37158 # 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 0.695061 -0.712379 -0.545169 2 6 0 0.695095 0.712403 -0.545137 3 6 0 1.817820 1.414383 -0.117408 4 6 0 2.915782 0.698027 0.384168 5 6 0 2.915750 -0.698201 0.384114 6 6 0 1.817745 -1.414458 -0.117500 7 6 0 -0.681052 -1.275036 -0.712372 8 6 0 -0.681000 1.275121 -0.712353 9 1 0 1.825159 2.502327 -0.115429 10 1 0 3.766763 1.241245 0.793919 11 1 0 3.766708 -1.241493 0.793814 12 1 0 1.825013 -2.502402 -0.115594 13 1 0 -0.986073 -1.355652 -1.772432 14 1 0 -0.985993 1.355755 -1.772419 15 16 0 -1.621609 0.000044 0.157558 16 8 0 -1.351641 0.000066 1.577841 17 8 0 -3.011067 -0.000042 -0.228340 18 1 0 -0.793113 2.295896 -0.316241 19 1 0 -0.793204 -2.295813 -0.316271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442680 1.391489 0.000000 4 C 2.790074 2.407336 1.403661 0.000000 5 C 2.407328 2.790094 2.433102 1.396229 0.000000 6 C 1.391487 2.442694 2.828841 2.433095 1.403658 7 C 1.496070 2.423151 3.719048 4.246480 3.804209 8 C 2.423149 1.496078 2.572442 3.804239 4.246511 9 H 3.434549 2.159982 1.087970 2.166691 3.417940 10 H 3.878808 3.392328 2.158442 1.089564 2.157224 11 H 3.392323 3.878828 3.417918 2.157226 1.089564 12 H 2.159979 3.434559 3.916792 3.417936 2.166693 13 H 2.178574 2.934183 4.274812 4.908461 4.506346 14 H 2.934154 2.178573 3.256358 4.506364 4.908459 15 S 2.523555 2.523559 3.729026 4.596352 4.596358 16 O 3.033766 3.033741 3.862596 4.485856 4.485888 17 O 3.787240 3.787291 5.032997 5.999167 5.999141 18 H 3.364043 2.185087 2.762892 4.098738 4.817757 19 H 2.185084 3.364042 4.541206 4.817704 4.098688 6 7 8 9 10 6 C 0.000000 7 C 2.572410 0.000000 8 C 3.719061 2.550157 0.000000 9 H 3.916792 4.572297 2.853627 0.000000 10 H 3.417911 5.327629 4.696020 2.487381 0.000000 11 H 2.158441 4.695986 5.327663 4.314223 2.482738 12 H 1.087970 2.853582 4.572298 5.004729 4.314221 13 H 3.256325 1.106013 2.852684 5.052988 5.993286 14 H 4.274784 2.852674 1.106012 3.458731 5.402582 15 S 3.729025 1.807555 1.807570 4.268038 5.565976 16 O 3.862650 2.705670 2.705645 4.384123 5.324764 17 O 5.032920 2.699791 2.699911 5.446437 6.965973 18 H 4.541234 3.594584 1.100661 2.634063 4.810115 19 H 2.762852 1.100663 3.594585 5.469763 5.876784 11 12 13 14 15 11 H 0.000000 12 H 2.487387 0.000000 13 H 5.402553 3.458663 0.000000 14 H 5.993281 5.052939 2.711407 0.000000 15 S 5.565986 4.268027 2.442679 2.442697 0.000000 16 O 5.324816 4.384199 3.632622 3.632607 1.445714 17 O 6.965934 5.446301 2.884875 2.885011 1.442051 18 H 5.876845 5.469781 3.935928 1.743996 2.486328 19 H 4.810060 2.634010 1.743991 3.935922 2.486308 16 17 18 19 16 O 0.000000 17 O 2.452750 0.000000 18 H 3.028256 3.193490 0.000000 19 H 3.028295 3.193308 4.591709 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): 2.3680282 0.7482783 0.6793585 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 344.7795912525 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 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) = -0.813941843348E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9976 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-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 -0.001564662 -0.000131454 0.004697381 2 6 -0.001565827 0.000129428 0.004698154 3 6 -0.000197493 0.000192797 0.000147914 4 6 0.001255478 -0.000040756 -0.003348345 5 6 0.001256004 0.000042479 -0.003347088 6 6 -0.000195559 -0.000192878 0.000148290 7 6 -0.000655599 -0.002694009 0.005436698 8 6 -0.000657025 0.002690798 0.005438853 9 1 0.000022415 0.000012935 -0.000078625 10 1 0.000221294 -0.000012595 -0.000537078 11 1 0.000221340 0.000012861 -0.000536804 12 1 0.000022716 -0.000012936 -0.000078572 13 1 0.000144757 -0.000937743 0.000556124 14 1 0.000144620 0.000937691 0.000556394 15 16 -0.001121981 -0.000003436 -0.006083144 16 8 0.002094630 0.000000813 -0.003624049 17 8 0.000558246 0.000006407 -0.006221154 18 1 0.000008204 -0.000067172 0.001087719 19 1 0.000008443 0.000066771 0.001087333 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221154 RMS 0.002092674 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005770166 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.61563 # 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 0.691754 -0.712610 -0.534562 2 6 0 0.691785 0.712630 -0.534529 3 6 0 1.817593 1.414777 -0.116876 4 6 0 2.919149 0.697912 0.376147 5 6 0 2.919118 -0.698082 0.376095 6 6 0 1.817522 -1.414852 -0.116967 7 6 0 -0.682202 -1.280943 -0.700026 8 6 0 -0.682153 1.281021 -0.700003 9 1 0 1.825804 2.502701 -0.116920 10 1 0 3.773681 1.241034 0.778610 11 1 0 3.773628 -1.241274 0.778512 12 1 0 1.825666 -2.502777 -0.117084 13 1 0 -0.982503 -1.380499 -1.759512 14 1 0 -0.982426 1.380600 -1.759494 15 16 0 -1.623024 0.000042 0.152736 16 8 0 -1.348969 0.000067 1.572136 17 8 0 -3.010403 -0.000031 -0.239439 18 1 0 -0.792589 2.295857 -0.286714 19 1 0 -0.792675 -2.295783 -0.286754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442898 1.391002 0.000000 4 C 2.789311 2.406386 1.403706 0.000000 5 C 2.406379 2.789329 2.433219 1.395995 0.000000 6 C 1.391001 2.442912 2.829629 2.433211 1.403704 7 C 1.496040 2.426842 3.722357 4.247793 3.803587 8 C 2.426841 1.496047 2.570342 3.803616 4.247822 9 H 3.434927 2.159804 1.087956 2.166975 3.418101 10 H 3.878069 3.391405 2.158324 1.089579 2.156958 11 H 3.391400 3.878088 3.417952 2.156960 1.089579 12 H 2.159802 3.434936 3.917562 3.418098 2.166976 13 H 2.179384 2.947035 4.283965 4.909554 4.499907 14 H 2.947010 2.179383 3.246455 4.499923 4.909553 15 S 2.517627 2.517629 3.729881 4.600898 4.600904 16 O 3.018383 3.018354 3.857627 4.487116 4.487148 17 O 3.781644 3.781688 5.032519 6.002138 6.002115 18 H 3.363863 2.184351 2.760108 4.095096 4.814536 19 H 2.184348 3.363861 4.539891 4.814487 4.095049 6 7 8 9 10 6 C 0.000000 7 C 2.570313 0.000000 8 C 3.722370 2.561964 0.000000 9 H 3.917562 4.576688 2.849972 0.000000 10 H 3.417945 5.329318 4.694929 2.487570 0.000000 11 H 2.158324 4.694898 5.329349 4.314298 2.482308 12 H 1.087956 2.849931 4.576689 5.005478 4.314296 13 H 3.246425 1.105713 2.880357 5.065959 5.994647 14 H 4.283942 2.880350 1.105712 3.441412 5.392774 15 S 3.729881 1.803682 1.803694 4.269711 5.572809 16 O 3.857685 2.692264 2.692231 4.381241 5.330219 17 O 5.032452 2.696923 2.697028 5.446795 6.971403 18 H 4.539918 3.602292 1.101316 2.632033 4.806079 19 H 2.760071 1.101317 3.602293 5.469070 5.873303 11 12 13 14 15 11 H 0.000000 12 H 2.487576 0.000000 13 H 5.392748 3.441350 0.000000 14 H 5.994643 5.065917 2.761099 0.000000 15 S 5.572818 4.269703 2.443942 2.443958 0.000000 16 O 5.330269 4.381324 3.624933 3.624912 1.445615 17 O 6.971369 5.446676 2.885947 2.886070 1.441743 18 H 5.873358 5.469088 3.964946 1.744366 2.480627 19 H 4.806027 2.631985 1.744361 3.964942 2.480613 16 17 18 19 16 O 0.000000 17 O 2.458082 0.000000 18 H 3.005917 3.192497 0.000000 19 H 3.005971 3.192340 4.591640 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): 2.3762847 0.7491986 0.6784681 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 344.8744137295 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 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) = -0.824704583347E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9976 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 -0.001138605 -0.000097891 0.004012680 2 6 -0.001139366 0.000096022 0.004013037 3 6 0.000007456 0.000101436 0.000275197 4 6 0.001466484 -0.000026665 -0.003213490 5 6 0.001466968 0.000028320 -0.003212589 6 6 0.000009074 -0.000101489 0.000275591 7 6 -0.000354234 -0.002248510 0.004610313 8 6 -0.000354934 0.002246043 0.004611576 9 1 0.000020766 0.000006599 -0.000027883 10 1 0.000229459 -0.000011435 -0.000522908 11 1 0.000229515 0.000011687 -0.000522712 12 1 0.000021035 -0.000006599 -0.000027825 13 1 0.000141073 -0.000766470 0.000489776 14 1 0.000140994 0.000766421 0.000489966 15 16 -0.001865940 -0.000002602 -0.004558075 16 8 0.000844107 0.000000030 -0.002623355 17 8 0.000217169 0.000005421 -0.005856894 18 1 0.000029423 -0.000069626 0.000893921 19 1 0.000029555 0.000069312 0.000893673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856894 RMS 0.001791686 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006345762 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85965 # 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 0.689032 -0.712798 -0.524053 2 6 0 0.689062 0.712812 -0.524019 3 6 0 1.817873 1.415019 -0.116005 4 6 0 2.923568 0.697809 0.367247 5 6 0 2.923538 -0.697974 0.367198 6 6 0 1.817806 -1.415095 -0.116095 7 6 0 -0.682864 -1.286458 -0.687849 8 6 0 -0.682816 1.286530 -0.687823 9 1 0 1.826549 2.502935 -0.117180 10 1 0 3.781951 1.240875 0.761533 11 1 0 3.781900 -1.241107 0.761439 12 1 0 1.826419 -2.503010 -0.117342 13 1 0 -0.978537 -1.403744 -1.746516 14 1 0 -0.978462 1.403843 -1.746494 15 16 0 -1.625229 0.000039 0.148576 16 8 0 -1.348526 0.000066 1.567453 17 8 0 -3.010176 -0.000020 -0.251438 18 1 0 -0.791586 2.295532 -0.258582 19 1 0 -0.791669 -2.295467 -0.258628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443029 1.390605 0.000000 4 C 2.788795 2.405742 1.403740 0.000000 5 C 2.405736 2.788812 2.433254 1.395783 0.000000 6 C 1.390604 2.443042 2.830114 2.433247 1.403738 7 C 1.495999 2.430248 3.725409 4.249340 3.803364 8 C 2.430247 1.496006 2.568449 3.803390 4.249367 9 H 3.435175 2.159614 1.087951 2.167164 3.418162 10 H 3.877592 3.390790 2.158241 1.089589 2.156736 11 H 3.390786 3.877609 3.417941 2.156738 1.089589 12 H 2.159612 3.435183 3.918039 3.418158 2.167165 13 H 2.180048 2.958918 4.292307 4.910289 4.493561 14 H 2.958897 2.180047 3.236990 4.493576 4.910289 15 S 2.513239 2.513240 3.731906 4.607196 4.607202 16 O 3.005697 3.005665 3.855153 4.492006 4.492038 17 O 3.777103 3.777141 5.032965 6.006584 6.006564 18 H 3.363444 2.183524 2.757700 4.092279 4.811947 19 H 2.183521 3.363441 4.538475 4.811902 4.092237 6 7 8 9 10 6 C 0.000000 7 C 2.568423 0.000000 8 C 3.725421 2.572988 0.000000 9 H 3.918039 4.580646 2.846434 0.000000 10 H 3.417934 5.331294 4.694344 2.487676 0.000000 11 H 2.158241 4.694316 5.331323 4.314304 2.481982 12 H 1.087951 2.846398 4.580647 5.005945 4.314302 13 H 3.236963 1.105421 2.906175 5.077930 5.995545 14 H 4.292287 2.906171 1.105420 3.425018 5.383149 15 S 3.731909 1.800759 1.800768 4.271988 5.581486 16 O 3.855213 2.680418 2.680379 4.379890 5.339561 17 O 5.032908 2.694765 2.694856 5.447634 6.978461 18 H 4.538500 3.609258 1.101892 2.630141 4.803143 19 H 2.757667 1.101892 3.609260 5.468064 5.870642 11 12 13 14 15 11 H 0.000000 12 H 2.487682 0.000000 13 H 5.383126 3.424963 0.000000 14 H 5.995543 5.077893 2.807587 0.000000 15 S 5.581495 4.271984 2.445444 2.445458 0.000000 16 O 5.339610 4.379978 3.618006 3.617981 1.445606 17 O 6.978432 5.447531 2.886738 2.886848 1.441558 18 H 5.870693 5.468081 3.991684 1.744682 2.475889 19 H 4.803097 2.630099 1.744678 3.991683 2.475881 16 17 18 19 16 O 0.000000 17 O 2.463625 0.000000 18 H 2.985590 3.192452 0.000000 19 H 2.985655 3.192319 4.590999 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): 2.3842085 0.7495504 0.6772260 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 344.9296047390 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 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) = -0.833999158839E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 0.9976 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 -0.000779929 -0.000073746 0.003447001 2 6 -0.000780414 0.000072086 0.003447062 3 6 0.000192036 0.000035170 0.000335287 4 6 0.001620586 -0.000017239 -0.003077600 5 6 0.001621011 0.000018775 -0.003076983 6 6 0.000193339 -0.000035200 0.000335722 7 6 -0.000164931 -0.001770176 0.003942667 8 6 -0.000165203 0.001768248 0.003943308 9 1 0.000023024 0.000002152 0.000008457 10 1 0.000230105 -0.000010287 -0.000502979 11 1 0.000230167 0.000010505 -0.000502847 12 1 0.000023253 -0.000002151 0.000008522 13 1 0.000132162 -0.000609705 0.000427185 14 1 0.000132118 0.000609640 0.000427304 15 16 -0.002233816 -0.000001821 -0.003385043 16 8 -0.000381363 -0.000000569 -0.001804919 17 8 0.000040099 0.000004552 -0.005433190 18 1 0.000033845 -0.000071478 0.000730590 19 1 0.000033910 0.000071243 0.000730455 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433190 RMS 0.001562197 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006616978 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.10363 # 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 0.686963 -0.712947 -0.513711 2 6 0 0.686992 0.712956 -0.513677 3 6 0 1.818729 1.415131 -0.114916 4 6 0 2.928999 0.697714 0.357545 5 6 0 2.928971 -0.697874 0.357497 6 6 0 1.818666 -1.415206 -0.115004 7 6 0 -0.683114 -1.291302 -0.675935 8 6 0 -0.683067 1.291369 -0.675908 9 1 0 1.827527 2.503049 -0.116392 10 1 0 3.791415 1.240775 0.742950 11 1 0 3.791365 -1.241000 0.742861 12 1 0 1.827406 -2.503125 -0.116551 13 1 0 -0.974286 -1.424692 -1.733682 14 1 0 -0.974213 1.424789 -1.733657 15 16 0 -1.628033 0.000037 0.145089 16 8 0 -1.350845 0.000064 1.563908 17 8 0 -3.010213 -0.000010 -0.264081 18 1 0 -0.790389 2.294850 -0.232320 19 1 0 -0.790470 -2.294791 -0.232370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443081 1.390284 0.000000 4 C 2.788507 2.405380 1.403783 0.000000 5 C 2.405375 2.788522 2.433229 1.395588 0.000000 6 C 1.390283 2.443092 2.830337 2.433223 1.403781 7 C 1.495969 2.433222 3.728102 4.251073 3.803590 8 C 2.433222 1.495975 2.566907 3.803613 4.251098 9 H 3.435313 2.159419 1.087955 2.167278 3.418137 10 H 3.877350 3.390449 2.158199 1.089594 2.156559 11 H 3.390446 3.877365 3.417909 2.156560 1.089593 12 H 2.159418 3.435321 3.918266 3.418134 2.167279 13 H 2.180518 2.969477 4.299527 4.910547 4.487395 14 H 2.969459 2.180518 3.228148 4.487407 4.910547 15 S 2.510293 2.510292 3.735004 4.615021 4.615027 16 O 2.996256 2.996223 3.855783 4.501010 4.501041 17 O 3.773553 3.773584 5.034238 6.012276 6.012260 18 H 3.362824 2.182705 2.755936 4.090554 4.810189 19 H 2.182703 3.362821 4.537095 4.810149 4.090517 6 7 8 9 10 6 C 0.000000 7 C 2.566885 0.000000 8 C 3.728113 2.582671 0.000000 9 H 3.918266 4.584050 2.843292 0.000000 10 H 3.417903 5.333485 4.694327 2.487702 0.000000 11 H 2.158199 4.694302 5.333511 4.314264 2.481775 12 H 1.087955 2.843261 4.584052 5.006174 4.314262 13 H 3.228124 1.105171 2.929280 5.088510 5.995859 14 H 4.299509 2.929278 1.105170 3.409977 5.373886 15 S 3.735009 1.798474 1.798481 4.274849 5.591715 16 O 3.855844 2.670279 2.670238 4.380684 5.353146 17 O 5.034190 2.693037 2.693115 5.448931 6.986830 18 H 4.537118 3.615078 1.102389 2.628740 4.801578 19 H 2.755909 1.102390 3.615079 5.466867 5.868999 11 12 13 14 15 11 H 0.000000 12 H 2.487707 0.000000 13 H 5.373866 3.409928 0.000000 14 H 5.995857 5.088478 2.849481 0.000000 15 S 5.591724 4.274849 2.446839 2.446852 0.000000 16 O 5.353194 4.380774 3.611901 3.611873 1.445642 17 O 6.986805 5.448844 2.886943 2.887040 1.441472 18 H 5.869044 5.466883 4.015332 1.744938 2.471891 19 H 4.801538 2.628706 1.744935 4.015332 2.471886 16 17 18 19 16 O 0.000000 17 O 2.468815 0.000000 18 H 2.967589 3.192962 0.000000 19 H 2.967658 3.192848 4.589640 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): 2.3918644 0.7493248 0.6756626 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 344.9476407212 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 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) = -0.842151668274E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9976 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 -0.000492214 -0.000055699 0.002996884 2 6 -0.000492508 0.000054276 0.002996762 3 6 0.000348148 -0.000008116 0.000342630 4 6 0.001711091 -0.000010184 -0.002944189 5 6 0.001711455 0.000011550 -0.002943769 6 6 0.000349172 0.000008108 0.000343108 7 6 -0.000031538 -0.001345949 0.003401890 8 6 -0.000031579 0.001344426 0.003402120 9 1 0.000028226 -0.000000917 0.000029586 10 1 0.000225197 -0.000009491 -0.000480647 11 1 0.000225257 0.000009681 -0.000480562 12 1 0.000028413 0.000000918 0.000029661 13 1 0.000121908 -0.000476979 0.000368801 14 1 0.000121885 0.000476899 0.000368863 15 16 -0.002376925 -0.000001197 -0.002471851 16 8 -0.001481383 -0.000000968 -0.001140492 17 8 -0.000029370 0.000003809 -0.005013400 18 1 0.000032370 -0.000068531 0.000597329 19 1 0.000032396 0.000068365 0.000597277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013400 RMS 0.001397551 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006470112 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34757 # 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 0.685558 -0.713058 -0.503625 2 6 0 0.685586 0.713063 -0.503592 3 6 0 1.820172 1.415143 -0.113754 4 6 0 2.935268 0.697627 0.347217 5 6 0 2.935241 -0.697783 0.347171 6 6 0 1.820112 -1.415219 -0.113841 7 6 0 -0.682987 -1.295359 -0.664424 8 6 0 -0.682940 1.295420 -0.664397 9 1 0 1.828856 2.503074 -0.114906 10 1 0 3.801775 1.240727 0.723278 11 1 0 3.801727 -1.240944 0.723192 12 1 0 1.828741 -2.503149 -0.115062 13 1 0 -0.969846 -1.442943 -1.721268 14 1 0 -0.969773 1.443037 -1.721242 15 16 0 -1.631245 0.000036 0.142288 16 8 0 -1.356131 0.000061 1.561560 17 8 0 -3.010354 -0.000001 -0.277086 18 1 0 -0.789124 2.293867 -0.208309 19 1 0 -0.789205 -2.293813 -0.208360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443069 1.390027 0.000000 4 C 2.788397 2.405240 1.403839 0.000000 5 C 2.405236 2.788410 2.433165 1.395410 0.000000 6 C 1.390026 2.443079 2.830362 2.433159 1.403837 7 C 1.495944 2.435697 3.730398 4.252903 3.804208 8 C 2.435697 1.495949 2.565757 3.804228 4.252924 9 H 3.435365 2.159232 1.087966 2.167336 3.418053 10 H 3.877289 3.390320 2.158193 1.089594 2.156423 11 H 3.390318 3.877303 3.417871 2.156425 1.089594 12 H 2.159231 3.435372 3.918302 3.418051 2.167336 13 H 2.180768 2.978515 4.305457 4.910253 4.481451 14 H 2.978499 2.180768 3.220029 4.481462 4.910252 15 S 2.508642 2.508640 3.739033 4.624032 4.624038 16 O 2.990322 2.990290 3.859797 4.514126 4.514156 17 O 3.770881 3.770907 5.036198 6.018875 6.018862 18 H 3.362067 2.181950 2.754909 4.089949 4.809306 19 H 2.181948 3.362064 4.535875 4.809270 4.089917 6 7 8 9 10 6 C 0.000000 7 C 2.565738 0.000000 8 C 3.730408 2.590780 0.000000 9 H 3.918302 4.586875 2.840684 0.000000 10 H 3.417866 5.335780 4.694817 2.487666 0.000000 11 H 2.158193 4.694796 5.335803 4.314198 2.481671 12 H 1.087966 2.840658 4.586878 5.006223 4.314196 13 H 3.220008 1.104983 2.949225 5.097468 5.995520 14 H 4.305441 2.949224 1.104982 3.396516 5.365099 15 S 3.739039 1.796671 1.796676 4.278276 5.603086 16 O 3.859858 2.661999 2.661959 4.384033 5.370844 17 O 5.036158 2.691583 2.691651 5.450655 6.996088 18 H 4.535896 3.619648 1.102809 2.627986 4.801387 19 H 2.754886 1.102809 3.619650 5.465629 5.868392 11 12 13 14 15 11 H 0.000000 12 H 2.487670 0.000000 13 H 5.365081 3.396473 0.000000 14 H 5.995517 5.097439 2.885980 0.000000 15 S 5.603095 4.278279 2.447954 2.447967 0.000000 16 O 5.370890 4.384123 3.606721 3.606693 1.445690 17 O 6.996067 5.450583 2.886420 2.886505 1.441464 18 H 5.868433 5.465646 4.035524 1.745140 2.468551 19 H 4.801352 2.627959 1.745137 4.035526 2.468549 16 17 18 19 16 O 0.000000 17 O 2.473272 0.000000 18 H 2.952198 3.193810 0.000000 19 H 2.952267 3.193713 4.587680 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): 2.3991664 0.7485616 0.6738337 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 344.9315113005 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 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) = -0.849470602443E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9975 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-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 -0.000271459 -0.000041580 0.002647410 2 6 -0.000271633 0.000040395 0.002647190 3 6 0.000471967 -0.000033166 0.000313187 4 6 0.001745123 -0.000004595 -0.002815396 5 6 0.001745422 0.000005775 -0.002815095 6 6 0.000472754 0.000033176 0.000313702 7 6 0.000067983 -0.001005671 0.002976259 8 6 0.000068057 0.001004457 0.002976238 9 1 0.000034784 -0.000002908 0.000038165 10 1 0.000216831 -0.000008971 -0.000457660 11 1 0.000216883 0.000009134 -0.000457605 12 1 0.000034933 0.000002910 0.000038247 13 1 0.000112050 -0.000371665 0.000317239 14 1 0.000112034 0.000371575 0.000317261 15 16 -0.002393490 -0.000000762 -0.001765923 16 8 -0.002389377 -0.000001184 -0.000620683 17 8 -0.000032458 0.000003193 -0.004639001 18 1 0.000029795 -0.000061624 0.000493232 19 1 0.000029800 0.000061512 0.000493234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639001 RMS 0.001287464 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005932887 at pt 47 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.59153 # 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 0.684767 -0.713134 -0.493874 2 6 0 0.684794 0.713135 -0.493842 3 6 0 1.822147 1.415091 -0.112657 4 6 0 2.942120 0.697551 0.336498 5 6 0 2.942095 -0.697703 0.336453 6 6 0 1.822090 -1.415166 -0.112741 7 6 0 -0.682523 -1.298644 -0.653405 8 6 0 -0.682475 1.298701 -0.653379 9 1 0 1.830590 2.503038 -0.113114 10 1 0 3.812665 1.240717 0.703008 11 1 0 3.812619 -1.240927 0.702924 12 1 0 1.830481 -2.503113 -0.113266 13 1 0 -0.965310 -1.458480 -1.709439 14 1 0 -0.965239 1.458569 -1.709413 15 16 0 -1.634697 0.000035 0.140144 16 8 0 -1.364200 0.000058 1.560344 17 8 0 -3.010469 0.000008 -0.290206 18 1 0 -0.787833 2.292686 -0.186636 19 1 0 -0.787913 -2.292637 -0.186686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443011 1.389826 0.000000 4 C 2.788403 2.405250 1.403903 0.000000 5 C 2.405246 2.788415 2.433080 1.395253 0.000000 6 C 1.389825 2.443019 2.830257 2.433075 1.403902 7 C 1.495912 2.437677 3.732310 4.254731 3.805102 8 C 2.437678 1.495916 2.564967 3.805119 4.254750 9 H 3.435353 2.159063 1.087980 2.167357 3.417937 10 H 3.877345 3.390335 2.158211 1.089590 2.156322 11 H 3.390332 3.877357 3.417833 2.156324 1.089590 12 H 2.159062 3.435358 3.918213 3.417935 2.167357 13 H 2.180801 2.986040 4.310109 4.909414 4.475742 14 H 2.986025 2.180801 3.212637 4.475752 4.909412 15 S 2.508087 2.508084 3.743803 4.633826 4.633832 16 O 2.987761 2.987730 3.867047 4.530859 4.530888 17 O 3.768928 3.768950 5.038667 6.025997 6.025987 18 H 3.361235 2.181281 2.754567 4.090315 4.809200 19 H 2.181280 3.361231 4.534880 4.809168 4.090287 6 7 8 9 10 6 C 0.000000 7 C 2.564952 0.000000 8 C 3.732319 2.597346 0.000000 9 H 3.918213 4.589165 2.838627 0.000000 10 H 3.417828 5.338064 4.695682 2.487596 0.000000 11 H 2.158212 4.695664 5.338084 4.314120 2.481644 12 H 1.087980 2.838606 4.589168 5.006151 4.314119 13 H 3.212619 1.104864 2.966026 5.104795 5.994549 14 H 4.310094 2.966026 1.104863 3.384633 5.356827 15 S 3.743811 1.795251 1.795255 4.282216 5.615145 16 O 3.867106 2.655559 2.655521 4.389994 5.392049 17 O 5.038634 2.690306 2.690363 5.452740 7.005783 18 H 4.534900 3.623067 1.103157 2.627887 4.802362 19 H 2.754549 1.103157 3.623069 5.464473 5.868685 11 12 13 14 15 11 H 0.000000 12 H 2.487599 0.000000 13 H 5.356812 3.384594 0.000000 14 H 5.994545 5.104769 2.917050 0.000000 15 S 5.615155 4.282223 2.448735 2.448746 0.000000 16 O 5.392093 4.390083 3.602489 3.602462 1.445730 17 O 7.005766 5.452681 2.885149 2.885224 1.441510 18 H 5.868722 5.464489 4.052367 1.745300 2.465809 19 H 4.802333 2.627867 1.745297 4.052368 2.465807 16 17 18 19 16 O 0.000000 17 O 2.476840 0.000000 18 H 2.939435 3.194873 0.000000 19 H 2.939501 3.194791 4.585323 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): 2.4060106 0.7473484 0.6718132 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 344.8862239545 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 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) = -0.856211789489E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9975 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 -0.000108682 -0.000030427 0.002378457 2 6 -0.000108776 0.000029461 0.002378199 3 6 0.000563560 -0.000045776 0.000262509 4 6 0.001736797 -0.000000423 -0.002693010 5 6 0.001737033 0.000001418 -0.002692773 6 6 0.000564159 0.000045803 0.000263048 7 6 0.000141561 -0.000749677 0.002653776 8 6 0.000141677 0.000748700 0.002653622 9 1 0.000041222 -0.000004032 0.000038296 10 1 0.000206822 -0.000008524 -0.000434977 11 1 0.000206863 0.000008663 -0.000434936 12 1 0.000041335 0.000004034 0.000038382 13 1 0.000103194 -0.000292482 0.000275108 14 1 0.000103184 0.000292390 0.000275104 15 16 -0.002344663 -0.000000478 -0.001229075 16 8 -0.003082649 -0.000001256 -0.000234555 17 8 0.000001795 0.000002680 -0.004327900 18 1 0.000027786 -0.000053567 0.000415345 19 1 0.000027784 0.000053493 0.000415379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327900 RMS 0.001216578 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223134 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83557 # 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 0.684490 -0.713179 -0.484494 2 6 0 0.684518 0.713176 -0.484463 3 6 0 1.824560 1.415000 -0.111722 4 6 0 2.949305 0.697485 0.325600 5 6 0 2.949280 -0.697633 0.325555 6 6 0 1.824504 -1.415075 -0.111805 7 6 0 -0.681777 -1.301264 -0.642871 8 6 0 -0.681729 1.301317 -0.642845 9 1 0 1.832719 2.502965 -0.111337 10 1 0 3.823751 1.240732 0.682563 11 1 0 3.823707 -1.240935 0.682480 12 1 0 1.832616 -2.503040 -0.111485 13 1 0 -0.960768 -1.471623 -1.698211 14 1 0 -0.960696 1.471707 -1.698185 15 16 0 -1.638258 0.000035 0.138580 16 8 0 -1.374600 0.000054 1.560088 17 8 0 -3.010463 0.000016 -0.303284 18 1 0 -0.786516 2.291392 -0.167072 19 1 0 -0.786597 -2.291346 -0.167120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442921 1.389672 0.000000 4 C 2.788478 2.405350 1.403969 0.000000 5 C 2.405347 2.788487 2.432988 1.395119 0.000000 6 C 1.389672 2.442928 2.830076 2.432984 1.403968 7 C 1.495866 2.439225 3.733890 4.256487 3.806152 8 C 2.439226 1.495869 2.564468 3.806166 4.256504 9 H 3.435295 2.158920 1.087995 2.167356 3.417808 10 H 3.877466 3.390435 2.158245 1.089585 2.156250 11 H 3.390433 3.877475 3.417798 2.156251 1.089585 12 H 2.158919 3.435300 3.918049 3.417806 2.167357 13 H 2.180647 2.992239 4.313651 4.908106 4.470253 14 H 2.992225 2.180647 3.205890 4.470261 4.908103 15 S 2.508397 2.508393 3.749118 4.644044 4.644050 16 O 2.988122 2.988093 3.877067 4.550442 4.550470 17 O 3.767514 3.767533 5.041460 6.033306 6.033298 18 H 3.360366 2.180698 2.754785 4.091408 4.809691 19 H 2.180697 3.360362 4.534116 4.809662 4.091384 6 7 8 9 10 6 C 0.000000 7 C 2.564455 0.000000 8 C 3.733898 2.602581 0.000000 9 H 3.918049 4.591010 2.837059 0.000000 10 H 3.417794 5.340252 4.696778 2.487512 0.000000 11 H 2.158245 4.696763 5.340270 4.314043 2.481667 12 H 1.087995 2.837042 4.591013 5.006005 4.314042 13 H 3.205873 1.104808 2.980077 5.110683 5.993043 14 H 4.313636 2.980076 1.104807 3.374129 5.349041 15 S 3.749126 1.794128 1.794131 4.286583 5.627502 16 O 3.877123 2.650747 2.650711 4.398308 5.415919 17 O 5.041434 2.689131 2.689180 5.455090 7.015536 18 H 4.534135 3.625539 1.103444 2.628357 4.804198 19 H 2.754770 1.103444 3.625540 5.463455 5.869654 11 12 13 14 15 11 H 0.000000 12 H 2.487515 0.000000 13 H 5.349028 3.374094 0.000000 14 H 5.993039 5.110658 2.943330 0.000000 15 S 5.627512 4.286593 2.449198 2.449207 0.000000 16 O 5.415962 4.398394 3.599112 3.599087 1.445753 17 O 7.015523 5.455042 2.883191 2.883257 1.441593 18 H 5.869687 5.463471 4.066329 1.745431 2.463576 19 H 4.804173 2.628342 1.745429 4.066331 2.463576 16 17 18 19 16 O 0.000000 17 O 2.479558 0.000000 18 H 2.929020 3.196076 0.000000 19 H 2.929080 3.196007 4.582739 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): 2.4123512 0.7457954 0.6696740 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 344.8181632310 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 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) = -0.862557427236E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 0.000007445 -0.000021632 0.002169814 2 6 0.000007391 0.000020851 0.002169545 3 6 0.000626487 -0.000051116 0.000203473 4 6 0.001700339 0.000002630 -0.002578495 5 6 0.001700511 -0.000001796 -0.002578277 6 6 0.000626929 0.000051149 0.000204016 7 6 0.000193881 -0.000565445 0.002416835 8 6 0.000194004 0.000564657 0.002416629 9 1 0.000046624 -0.000004539 0.000033771 10 1 0.000196331 -0.000008035 -0.000413253 11 1 0.000196364 0.000008150 -0.000413220 12 1 0.000046710 0.000004542 0.000033858 13 1 0.000095464 -0.000235330 0.000243180 14 1 0.000095456 0.000235243 0.000243162 15 16 -0.002266106 -0.000000308 -0.000828183 16 8 -0.003576048 -0.000001230 0.000038139 17 8 0.000054861 0.000002258 -0.004078991 18 1 0.000026682 -0.000046570 0.000358975 19 1 0.000026675 0.000046522 0.000359022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078991 RMS 0.001169435 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004582656 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.07970 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684619 -0.713197 -0.475479 2 6 0 0.684646 0.713191 -0.475449 3 6 0 1.827305 1.414890 -0.111000 4 6 0 2.956626 0.697431 0.314668 5 6 0 2.956602 -0.697575 0.314625 6 6 0 1.827251 -1.414964 -0.111080 7 6 0 -0.680813 -1.303359 -0.632737 8 6 0 -0.680764 1.303410 -0.632713 9 1 0 1.835191 2.502870 -0.109770 10 1 0 3.834794 1.240761 0.662223 11 1 0 3.834752 -1.240959 0.662142 12 1 0 1.835091 -2.502945 -0.109913 13 1 0 -0.956284 -1.482862 -1.687485 14 1 0 -0.956212 1.482943 -1.687460 15 16 0 -1.641843 0.000034 0.137494 16 8 0 -1.386806 0.000050 1.560578 17 8 0 -3.010278 0.000022 -0.316257 18 1 0 -0.785160 2.290036 -0.149194 19 1 0 -0.785241 -2.289992 -0.149240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442811 1.389559 0.000000 4 C 2.788587 2.405499 1.404032 0.000000 5 C 2.405497 2.788595 2.432895 1.395006 0.000000 6 C 1.389559 2.442817 2.829854 2.432892 1.404032 7 C 1.495803 2.440429 3.735203 4.258134 3.807264 8 C 2.440429 1.495806 2.564181 3.807276 4.258148 9 H 3.435206 2.158802 1.088010 2.167343 3.417678 10 H 3.877617 3.390584 2.158288 1.089578 2.156199 11 H 3.390582 3.877625 3.417766 2.156200 1.089578 12 H 2.158802 3.435210 3.917843 3.417677 2.167344 13 H 2.180345 2.997387 4.316322 4.906441 4.464952 14 H 2.997374 2.180345 3.199660 4.464958 4.906437 15 S 2.509355 2.509351 3.754804 4.654425 4.654431 16 O 2.990828 2.990800 3.889274 4.572093 4.572119 17 O 3.766470 3.766486 5.044421 6.040562 6.040555 18 H 3.359482 2.180186 2.755415 4.092984 4.810585 19 H 2.180185 3.359477 4.533543 4.810559 4.092964 6 7 8 9 10 6 C 0.000000 7 C 2.564170 0.000000 8 C 3.735211 2.606769 0.000000 9 H 3.917843 4.592510 2.835878 0.000000 10 H 3.417763 5.342301 4.697984 2.487429 0.000000 11 H 2.158288 4.697971 5.342316 4.313971 2.481720 12 H 1.088010 2.835864 4.592514 5.005815 4.313970 13 H 3.199645 1.104806 2.991950 5.115425 5.991133 14 H 4.316307 2.991950 1.104806 3.364712 5.341667 15 S 3.754814 1.793229 1.793231 4.291281 5.639884 16 O 3.889328 2.647250 2.647218 4.408563 5.441646 17 O 5.044400 2.688005 2.688047 5.457605 7.025088 18 H 4.533560 3.627284 1.103685 2.629275 4.806594 19 H 2.755403 1.103685 3.627285 5.462577 5.871066 11 12 13 14 15 11 H 0.000000 12 H 2.487432 0.000000 13 H 5.341655 3.364680 0.000000 14 H 5.991127 5.115401 2.965805 0.000000 15 S 5.639894 4.291292 2.449392 2.449401 0.000000 16 O 5.441687 4.408645 3.596427 3.596405 1.445756 17 O 7.025078 5.457566 2.880643 2.880700 1.441702 18 H 5.871096 5.462593 4.078037 1.745543 2.461748 19 H 4.806572 2.629265 1.745541 4.078038 2.461748 16 17 18 19 16 O 0.000000 17 O 2.481566 0.000000 18 H 2.920502 3.197377 0.000000 19 H 2.920556 3.197319 4.580028 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): 2.4182047 0.7440069 0.6674741 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 344.7336055935 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 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) = -0.868621047177E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 0.000088244 -0.000014817 0.002004749 2 6 0.000088218 0.000014190 0.002004493 3 6 0.000665879 -0.000052770 0.000144632 4 6 0.001646832 0.000004825 -0.002472489 5 6 0.001646951 -0.000004130 -0.002472275 6 6 0.000666200 0.000052807 0.000145173 7 6 0.000229431 -0.000436803 0.002245458 8 6 0.000229547 0.000436164 0.002245248 9 1 0.000050651 -0.000004683 0.000027275 10 1 0.000185895 -0.000007508 -0.000392947 11 1 0.000185918 0.000007604 -0.000392915 12 1 0.000050715 0.000004686 0.000027361 13 1 0.000088729 -0.000195243 0.000220305 14 1 0.000088723 0.000195165 0.000220283 15 16 -0.002176238 -0.000000205 -0.000532999 16 8 -0.003904348 -0.000001150 0.000221767 17 8 0.000115977 0.000001904 -0.003881281 18 1 0.000026342 -0.000041440 0.000319056 19 1 0.000026335 0.000041406 0.000319105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904348 RMS 0.001134626 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 = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116211 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32390 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685053 -0.713193 -0.466793 2 6 0 0.685080 0.713184 -0.466764 3 6 0 1.830291 1.414768 -0.110503 4 6 0 2.963957 0.697386 0.303784 5 6 0 2.963933 -0.697528 0.303742 6 6 0 1.830239 -1.414842 -0.110581 7 6 0 -0.679686 -1.305069 -0.622895 8 6 0 -0.679637 1.305117 -0.622871 9 1 0 1.837937 2.502763 -0.108507 10 1 0 3.845653 1.240799 0.642132 11 1 0 3.845611 -1.240993 0.642052 12 1 0 1.837841 -2.502838 -0.108646 13 1 0 -0.951900 -1.492703 -1.677113 14 1 0 -0.951829 1.492780 -1.677089 15 16 0 -1.645405 0.000034 0.136786 16 8 0 -1.400349 0.000046 1.561607 17 8 0 -3.009882 0.000028 -0.329120 18 1 0 -0.783748 2.288637 -0.132543 19 1 0 -0.783830 -2.288595 -0.132586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442689 1.389479 0.000000 4 C 2.788714 2.405675 1.404090 0.000000 5 C 2.405673 2.788720 2.432804 1.394914 0.000000 6 C 1.389478 2.442694 2.829610 2.432801 1.404089 7 C 1.495726 2.441374 3.736314 4.259659 3.808375 8 C 2.441375 1.495729 2.564037 3.808385 4.259671 9 H 3.435095 2.158708 1.088024 2.167323 3.417554 10 H 3.877782 3.390760 2.158334 1.089571 2.156165 11 H 3.390758 3.877788 3.417736 2.156166 1.089571 12 H 2.158707 3.435099 3.917613 3.417553 2.167323 13 H 2.179937 3.001764 4.318361 4.904526 4.459802 14 H 3.001751 2.179937 3.193817 4.459807 4.904521 15 S 2.510783 2.510780 3.760730 4.664804 4.664811 16 O 2.995333 2.995308 3.903130 4.595167 4.595192 17 O 3.765658 3.765671 5.047431 6.047613 6.047608 18 H 3.358583 2.179727 2.756326 4.094844 4.811719 19 H 2.179726 3.358579 4.533102 4.811695 4.094826 6 7 8 9 10 6 C 0.000000 7 C 2.564028 0.000000 8 C 3.736321 2.610186 0.000000 9 H 3.917613 4.593757 2.834979 0.000000 10 H 3.417733 5.344196 4.699214 2.487355 0.000000 11 H 2.158334 4.699204 5.344210 4.313908 2.481791 12 H 1.088024 2.834968 4.593761 5.005600 4.313907 13 H 3.193803 1.104845 3.002224 5.119322 5.988943 14 H 4.318346 3.002223 1.104844 3.356085 5.334614 15 S 3.760740 1.792490 1.792492 4.296218 5.652131 16 O 3.903181 2.644755 2.644726 4.420336 5.468586 17 O 5.047414 2.686893 2.686929 5.460192 7.034287 18 H 4.533119 3.628498 1.103890 2.630525 4.809307 19 H 2.756317 1.103890 3.628499 5.461809 5.872727 11 12 13 14 15 11 H 0.000000 12 H 2.487357 0.000000 13 H 5.334604 3.356056 0.000000 14 H 5.988936 5.119299 2.985483 0.000000 15 S 5.652141 4.296231 2.449376 2.449384 0.000000 16 O 5.468625 4.420412 3.594262 3.594242 1.445741 17 O 7.034280 5.460161 2.877607 2.877657 1.441827 18 H 5.872755 5.461825 4.088093 1.745641 2.460222 19 H 4.809289 2.630519 1.745639 4.088094 2.460223 16 17 18 19 16 O 0.000000 17 O 2.483031 0.000000 18 H 2.913415 3.198757 0.000000 19 H 2.913463 3.198708 4.577232 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): 2.4236225 0.7420668 0.6652534 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 344.6377712722 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 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) = -0.874467018807E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9975 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 0.000143343 -0.000009618 0.001870848 2 6 0.000143335 0.000009114 0.001870610 3 6 0.000687024 -0.000052782 0.000090657 4 6 0.001583801 0.000006431 -0.002374872 5 6 0.001583875 -0.000005854 -0.002374653 6 6 0.000687253 0.000052821 0.000091186 7 6 0.000252391 -0.000348711 0.002121464 8 6 0.000252493 0.000348191 0.002121277 9 1 0.000053319 -0.000004652 0.000020403 10 1 0.000175715 -0.000006993 -0.000374266 11 1 0.000175731 0.000007071 -0.000374233 12 1 0.000053366 0.000004656 0.000020486 13 1 0.000082799 -0.000167652 0.000204452 14 1 0.000082793 0.000167584 0.000204431 15 16 -0.002083602 -0.000000145 -0.000317698 16 8 -0.004106069 -0.000001042 0.000339137 17 8 0.000179419 0.000001606 -0.003721490 18 1 0.000026512 -0.000038058 0.000291108 19 1 0.000026505 0.000038033 0.000291154 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106069 RMS 0.001105398 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814166 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.56814 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685710 -0.713171 -0.458391 2 6 0 0.685737 0.713161 -0.458363 3 6 0 1.833444 1.414640 -0.110223 4 6 0 2.971218 0.697350 0.292980 5 6 0 2.971194 -0.697489 0.292939 6 6 0 1.833392 -1.414714 -0.110298 7 6 0 -0.678440 -1.306507 -0.613236 8 6 0 -0.678391 1.306552 -0.613213 9 1 0 1.840891 2.502648 -0.107572 10 1 0 3.856254 1.240842 0.622340 11 1 0 3.856213 -1.241032 0.622262 12 1 0 1.840797 -2.502722 -0.107706 13 1 0 -0.947637 -1.501576 -1.666952 14 1 0 -0.947566 1.501649 -1.666928 15 16 0 -1.648919 0.000034 0.136368 16 8 0 -1.414861 0.000043 1.563008 17 8 0 -3.009258 0.000033 -0.341896 18 1 0 -0.782269 2.287200 -0.116715 19 1 0 -0.782351 -2.287159 -0.116756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442559 1.389426 0.000000 4 C 2.788848 2.405865 1.404139 0.000000 5 C 2.405863 2.788853 2.432715 1.394839 0.000000 6 C 1.389426 2.442563 2.829354 2.432713 1.404139 7 C 1.495638 2.442135 3.737275 4.261065 3.809447 8 C 2.442136 1.495640 2.563980 3.809456 4.261076 9 H 3.434969 2.158634 1.088037 2.167298 3.417436 10 H 3.877949 3.390950 2.158382 1.089564 2.156145 11 H 3.390949 3.877955 3.417707 2.156146 1.089564 12 H 2.158633 3.434971 3.917370 3.417435 2.167298 13 H 2.179455 3.005604 4.319969 4.902451 4.454768 14 H 3.005592 2.179454 3.188247 4.454773 4.902445 15 S 2.512548 2.512544 3.766798 4.675087 4.675094 16 O 3.001188 3.001165 3.918197 4.619187 4.619211 17 O 3.764974 3.764984 5.050401 6.054371 6.054368 18 H 3.357668 2.179304 2.757418 4.096844 4.812969 19 H 2.179302 3.357663 4.532741 4.812947 4.096828 6 7 8 9 10 6 C 0.000000 7 C 2.563973 0.000000 8 C 3.737281 2.613059 0.000000 9 H 3.917370 4.594822 2.834272 0.000000 10 H 3.417705 5.345941 4.700416 2.487290 0.000000 11 H 2.158382 4.700407 5.345953 4.313851 2.481873 12 H 1.088037 2.834263 4.594825 5.005370 4.313851 13 H 3.188234 1.104914 3.011386 5.122632 5.986575 14 H 4.319954 3.011384 1.104913 3.347997 5.327800 15 S 3.766809 1.791866 1.791867 4.301321 5.664159 16 O 3.918244 2.642996 2.642971 4.433259 5.496279 17 O 5.050387 2.685775 2.685805 5.462777 7.043054 18 H 4.532757 3.629331 1.104070 2.632009 4.812168 19 H 2.757411 1.104070 3.629331 5.461111 5.874496 11 12 13 14 15 11 H 0.000000 12 H 2.487292 0.000000 13 H 5.327791 3.347970 0.000000 14 H 5.986567 5.122610 3.003225 0.000000 15 S 5.664169 4.301334 2.449202 2.449209 0.000000 16 O 5.496316 4.433331 3.592464 3.592447 1.445712 17 O 7.043049 5.462753 2.874176 2.874219 1.441964 18 H 5.874523 5.461127 4.096999 1.745730 2.458915 19 H 4.812152 2.632006 1.745729 4.096999 2.458915 16 17 18 19 16 O 0.000000 17 O 2.484102 0.000000 18 H 2.907357 3.200206 0.000000 19 H 2.907399 3.200165 4.574359 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): 2.4286650 0.7400363 0.6630375 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 344.5346096389 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 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) = -0.880130161952E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9975 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 0.000180157 -0.000005711 0.001759386 2 6 0.000180158 0.000005306 0.001759171 3 6 0.000694492 -0.000052146 0.000043502 4 6 0.001516073 0.000007611 -0.002285006 5 6 0.001516113 -0.000007131 -0.002284781 6 6 0.000694646 0.000052183 0.000044016 7 6 0.000266255 -0.000289077 0.002030296 8 6 0.000266344 0.000288656 0.002030147 9 1 0.000054809 -0.000004551 0.000013974 10 1 0.000165868 -0.000006525 -0.000357210 11 1 0.000165878 0.000006589 -0.000357175 12 1 0.000054842 0.000004554 0.000014055 13 1 0.000077513 -0.000148884 0.000193615 14 1 0.000077508 0.000148827 0.000193597 15 16 -0.001991799 -0.000000111 -0.000161547 16 8 -0.004214930 -0.000000926 0.000408799 17 8 0.000242178 0.000001356 -0.003588017 18 1 0.000026950 -0.000036010 0.000271571 19 1 0.000026943 0.000035991 0.000271608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214930 RMS 0.001078322 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630260 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81241 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686531 -0.713136 -0.450229 2 6 0 0.686558 0.713124 -0.450202 3 6 0 1.836706 1.414508 -0.110139 4 6 0 2.978365 0.697321 0.282265 5 6 0 2.978342 -0.697458 0.282225 6 6 0 1.836655 -1.414582 -0.110212 7 6 0 -0.677109 -1.307760 -0.603675 8 6 0 -0.677059 1.307804 -0.603652 9 1 0 1.843995 2.502527 -0.106952 10 1 0 3.866564 1.240888 0.602849 11 1 0 3.866524 -1.241074 0.602773 12 1 0 1.843903 -2.502602 -0.107082 13 1 0 -0.943502 -1.509815 -1.656880 14 1 0 -0.943432 1.509885 -1.656857 15 16 0 -1.652374 0.000034 0.136171 16 8 0 -1.430070 0.000040 1.564651 17 8 0 -3.008400 0.000038 -0.354612 18 1 0 -0.780716 2.285719 -0.101392 19 1 0 -0.780798 -2.285680 -0.101431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442423 1.389397 0.000000 4 C 2.788985 2.406063 1.404181 0.000000 5 C 2.406061 2.788990 2.432629 1.394779 0.000000 6 C 1.389396 2.442427 2.829090 2.432627 1.404180 7 C 1.495539 2.442767 3.738126 4.262362 3.810460 8 C 2.442768 1.495541 2.563972 3.810467 4.262371 9 H 3.434830 2.158575 1.088049 2.167269 3.417325 10 H 3.878117 3.391149 2.158430 1.089558 2.156136 11 H 3.391148 3.878122 3.417677 2.156137 1.089558 12 H 2.158575 3.434832 3.917118 3.417324 2.167269 13 H 2.178925 3.009091 4.321300 4.900283 4.449821 14 H 3.009079 2.178924 3.182860 4.449825 4.900276 15 S 2.514548 2.514544 3.772941 4.685221 4.685227 16 O 3.008050 3.008029 3.934141 4.643815 4.643837 17 O 3.764343 3.764352 5.053271 6.060790 6.060787 18 H 3.356730 2.178902 2.758620 4.098889 4.814252 19 H 2.178901 3.356725 4.532416 4.814232 4.098875 6 7 8 9 10 6 C 0.000000 7 C 2.563967 0.000000 8 C 3.738131 2.615563 0.000000 9 H 3.917118 4.595758 2.833689 0.000000 10 H 3.417675 5.347548 4.701556 2.487235 0.000000 11 H 2.158430 4.701549 5.347558 4.313801 2.481962 12 H 1.088049 2.833682 4.595761 5.005130 4.313801 13 H 3.182848 1.105004 3.019811 5.125555 5.984102 14 H 4.321285 3.019809 1.105003 3.340253 5.321155 15 S 3.772951 1.791323 1.791324 4.306528 5.675930 16 O 3.934185 2.641766 2.641744 4.447045 5.524410 17 O 5.053260 2.684639 2.684665 5.465303 7.051353 18 H 4.532431 3.629892 1.104232 2.633656 4.815064 19 H 2.758614 1.104232 3.629892 5.460449 5.876280 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 5.321146 3.340228 0.000000 14 H 5.984093 5.125533 3.019701 0.000000 15 S 5.675940 4.306542 2.448913 2.448918 0.000000 16 O 5.524444 4.447112 3.590915 3.590900 1.445674 17 O 7.051349 5.465283 2.870429 2.870466 1.442108 18 H 5.876304 5.460465 4.105134 1.745814 2.457760 19 H 4.815050 2.633655 1.745812 4.105133 2.457760 16 17 18 19 16 O 0.000000 17 O 2.484894 0.000000 18 H 2.902015 3.201724 0.000000 19 H 2.902051 3.201690 4.571399 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): 2.4333885 0.7379587 0.6608422 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 344.4269678674 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 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) = -0.885629187845E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 0.000204123 -0.000002801 0.001664357 2 6 0.000204132 0.000002474 0.001664165 3 6 0.000691994 -0.000051288 0.000003590 4 6 0.001446614 0.000008533 -0.002201993 5 6 0.001446626 -0.000008134 -0.002201764 6 6 0.000692093 0.000051322 0.000004083 7 6 0.000273641 -0.000248980 0.001961153 8 6 0.000273717 0.000248638 0.001961047 9 1 0.000055346 -0.000004437 0.000008323 10 1 0.000156408 -0.000006117 -0.000341675 11 1 0.000156415 0.000006170 -0.000341639 12 1 0.000055369 0.000004440 0.000008399 13 1 0.000072745 -0.000136160 0.000186195 14 1 0.000072740 0.000136114 0.000186183 15 16 -0.001902333 -0.000000087 -0.000048727 16 8 -0.004257388 -0.000000813 0.000444736 17 8 0.000302764 0.000001142 -0.003471994 18 1 0.000027501 -0.000034913 0.000257766 19 1 0.000027494 0.000034897 0.000257795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257388 RMS 0.001051874 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003528593 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05669 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687470 -0.713090 -0.442266 2 6 0 0.687497 0.713076 -0.442240 3 6 0 1.840036 1.414373 -0.110230 4 6 0 2.985374 0.697298 0.271634 5 6 0 2.985351 -0.697434 0.271595 6 6 0 1.839985 -1.414447 -0.110300 7 6 0 -0.675715 -1.308891 -0.594144 8 6 0 -0.675665 1.308933 -0.594122 9 1 0 1.847203 2.502404 -0.106618 10 1 0 3.876575 1.240935 0.583634 11 1 0 3.876534 -1.241119 0.583560 12 1 0 1.847111 -2.502478 -0.106744 13 1 0 -0.939496 -1.517666 -1.646805 14 1 0 -0.939425 1.517733 -1.646783 15 16 0 -1.655764 0.000033 0.136141 16 8 0 -1.445782 0.000037 1.566440 17 8 0 -3.007304 0.000042 -0.367292 18 1 0 -0.779086 2.284189 -0.086340 19 1 0 -0.779168 -2.284151 -0.086377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442284 1.389386 0.000000 4 C 2.789124 2.406264 1.404214 0.000000 5 C 2.406263 2.789127 2.432542 1.394732 0.000000 6 C 1.389386 2.442287 2.828819 2.432541 1.404213 7 C 1.495433 2.443312 3.738896 4.263560 3.811403 8 C 2.443312 1.495434 2.563985 3.811409 4.263568 9 H 3.434682 2.158530 1.088061 2.167237 3.417219 10 H 3.878282 3.391352 2.158476 1.089552 2.156136 11 H 3.391351 3.878286 3.417646 2.156136 1.089552 12 H 2.158530 3.434683 3.916859 3.417218 2.167237 13 H 2.178365 3.012357 4.322466 4.898069 4.444937 14 H 3.012345 2.178365 3.177591 4.444940 4.898062 15 S 2.516713 2.516709 3.779109 4.695178 4.695184 16 O 3.015662 3.015643 3.950717 4.668816 4.668836 17 O 3.763712 3.763720 5.055998 6.066843 6.066841 18 H 3.355763 2.178514 2.759882 4.100918 4.815514 19 H 2.178513 3.355758 4.532094 4.815495 4.100905 6 7 8 9 10 6 C 0.000000 7 C 2.563980 0.000000 8 C 3.738900 2.617824 0.000000 9 H 3.916859 4.596603 2.833177 0.000000 10 H 3.417645 5.349030 4.702618 2.487187 0.000000 11 H 2.158476 4.702612 5.349039 4.313756 2.482054 12 H 1.088060 2.833172 4.596607 5.004882 4.313756 13 H 3.177580 1.105108 3.027773 5.128238 5.981578 14 H 4.322451 3.027771 1.105107 3.332714 5.314624 15 S 3.779120 1.790836 1.790837 4.311794 5.687430 16 O 3.950758 2.640913 2.640893 4.461470 5.552767 17 O 5.055990 2.683481 2.683503 5.467724 7.059168 18 H 4.532109 3.630258 1.104383 2.635417 4.817927 19 H 2.759877 1.104383 3.630258 5.459793 5.878018 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314617 3.332690 0.000000 14 H 5.981569 5.128217 3.035399 0.000000 15 S 5.687439 4.311808 2.448540 2.448545 0.000000 16 O 5.552799 4.461533 3.589526 3.589513 1.445631 17 O 7.059166 5.467708 2.866430 2.866462 1.442257 18 H 5.878040 5.459808 4.112771 1.745893 2.456711 19 H 4.817915 2.635418 1.745892 4.112769 2.456712 16 17 18 19 16 O 0.000000 17 O 2.485492 0.000000 18 H 2.897157 3.203314 0.000000 19 H 2.897187 3.203285 4.568340 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): 2.4378400 0.7358635 0.6586774 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 344.3168546023 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 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) = -0.890974497495E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 0.000219097 -0.000000664 0.001581611 2 6 0.000219112 0.000000402 0.001581440 3 6 0.000682340 -0.000050372 -0.000029490 4 6 0.001377285 0.000009254 -0.002124903 5 6 0.001377274 -0.000008924 -0.002124672 6 6 0.000682396 0.000050402 -0.000029019 7 6 0.000276493 -0.000222010 0.001906358 8 6 0.000276559 0.000221735 0.001906292 9 1 0.000055143 -0.000004324 0.000003547 10 1 0.000147353 -0.000005772 -0.000327484 11 1 0.000147356 0.000005816 -0.000327447 12 1 0.000055158 0.000004327 0.000003620 13 1 0.000068425 -0.000127497 0.000181028 14 1 0.000068420 0.000127461 0.000181020 15 16 -0.001815725 -0.000000072 0.000032599 16 8 -0.004253069 -0.000000707 0.000457141 17 8 0.000360300 0.000000959 -0.003367201 18 1 0.000028044 -0.000034460 0.000247769 19 1 0.000028038 0.000034446 0.000247789 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253069 RMS 0.001025474 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483352 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30097 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688495 -0.713035 -0.434470 2 6 0 0.688522 0.713020 -0.434445 3 6 0 1.843402 1.414235 -0.110472 4 6 0 2.992233 0.697280 0.261077 5 6 0 2.992210 -0.697415 0.261039 6 6 0 1.843352 -1.414309 -0.110540 7 6 0 -0.674276 -1.309944 -0.584598 8 6 0 -0.674226 1.309985 -0.584576 9 1 0 1.850476 2.502277 -0.106536 10 1 0 3.886288 1.240983 0.564664 11 1 0 3.886247 -1.241164 0.564593 12 1 0 1.850385 -2.502351 -0.106657 13 1 0 -0.935612 -1.525300 -1.636663 14 1 0 -0.935542 1.525365 -1.636641 15 16 0 -1.659086 0.000033 0.136239 16 8 0 -1.461857 0.000035 1.568305 17 8 0 -3.005969 0.000045 -0.379951 18 1 0 -0.777380 2.282601 -0.071396 19 1 0 -0.777463 -2.282564 -0.071432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426055 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789262 2.406467 1.404238 0.000000 5 C 2.406466 2.789265 2.432456 1.394695 0.000000 6 C 1.389392 2.442145 2.828544 2.432455 1.404238 7 C 1.495321 2.443798 3.739606 4.264670 3.812272 8 C 2.443798 1.495322 2.564000 3.812277 4.264677 9 H 3.434526 2.158496 1.088072 2.167201 3.417117 10 H 3.878445 3.391558 2.158519 1.089547 2.156142 11 H 3.391558 3.878448 3.417613 2.156143 1.089546 12 H 2.158495 3.434528 3.916595 3.417117 2.167201 13 H 2.177790 3.015496 4.323546 4.895840 4.440096 14 H 3.015485 2.177789 3.172392 4.440099 4.895833 15 S 2.518991 2.518987 3.785269 4.704945 4.704951 16 O 3.023837 3.023820 3.967745 4.694030 4.694049 17 O 3.763047 3.763053 5.058552 6.072518 6.072517 18 H 3.354765 2.178132 2.761175 4.102897 4.816722 19 H 2.178131 3.354760 4.531753 4.816705 4.102886 6 7 8 9 10 6 C 0.000000 7 C 2.563996 0.000000 8 C 3.739610 2.619929 0.000000 9 H 3.916595 4.597385 2.832703 0.000000 10 H 3.417611 5.350400 4.703594 2.487147 0.000000 11 H 2.158519 4.703589 5.350408 4.313714 2.482148 12 H 1.088072 2.832698 4.597388 5.004628 4.313714 13 H 3.172383 1.105223 3.035465 5.130785 5.979037 14 H 4.323531 3.035463 1.105222 3.325279 5.308169 15 S 3.785279 1.790390 1.790390 4.317082 5.698656 16 O 3.967782 2.640325 2.640309 4.476367 5.581210 17 O 5.058546 2.682301 2.682320 5.470007 7.066500 18 H 4.531767 3.630480 1.104526 2.637256 4.820719 19 H 2.761171 1.104526 3.630480 5.459121 5.879675 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 H 5.308163 3.325256 0.000000 14 H 5.979028 5.130764 3.050665 0.000000 15 S 5.698665 4.317096 2.448109 2.448113 0.000000 16 O 5.581240 4.476425 3.588231 3.588220 1.445584 17 O 7.066499 5.469995 2.862233 2.862261 1.442409 18 H 5.879696 5.459136 4.120098 1.745971 2.455735 19 H 4.820709 2.637259 1.745970 4.120097 2.455736 16 17 18 19 16 O 0.000000 17 O 2.485957 0.000000 18 H 2.892618 3.204977 0.000000 19 H 2.892644 3.204953 4.565165 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): 2.4420572 0.7337709 0.6565488 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 344.2056728323 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 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) = -0.896172310781E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 0.000227791 0.000000872 0.001508235 2 6 0.000227809 -0.000001084 0.001508085 3 6 0.000667657 -0.000049449 -0.000056482 4 6 0.001309195 0.000009822 -0.002052845 5 6 0.001309168 -0.000009549 -0.002052614 6 6 0.000667679 0.000049477 -0.000056033 7 6 0.000276185 -0.000203726 0.001860633 8 6 0.000276241 0.000203504 0.001860603 9 1 0.000054388 -0.000004220 -0.000000388 10 1 0.000138711 -0.000005486 -0.000314455 11 1 0.000138711 0.000005521 -0.000314417 12 1 0.000054397 0.000004223 -0.000000319 13 1 0.000064497 -0.000121500 0.000177306 14 1 0.000064492 0.000121472 0.000177302 15 16 -0.001732170 -0.000000061 0.000091058 16 8 -0.004216116 -0.000000610 0.000453292 17 8 0.000414342 0.000000805 -0.003269432 18 1 0.000028514 -0.000034439 0.000240228 19 1 0.000028508 0.000034427 0.000240242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216116 RMS 0.000998978 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003478847 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54527 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689584 -0.712973 -0.426814 2 6 0 0.689611 0.712957 -0.426790 3 6 0 1.846782 1.414096 -0.110846 4 6 0 2.998936 0.697267 0.250583 5 6 0 2.998913 -0.697400 0.250546 6 6 0 1.846731 -1.414170 -0.110912 7 6 0 -0.672805 -1.310949 -0.575005 8 6 0 -0.672754 1.310989 -0.574984 9 1 0 1.853787 2.502148 -0.106670 10 1 0 3.895711 1.241032 0.545906 11 1 0 3.895670 -1.241211 0.545837 12 1 0 1.853696 -2.502222 -0.106787 13 1 0 -0.931845 -1.532836 -1.626409 14 1 0 -0.931775 1.532900 -1.626387 15 16 0 -1.662341 0.000033 0.136433 16 8 0 -1.478197 0.000032 1.570193 17 8 0 -3.004396 0.000048 -0.392600 18 1 0 -0.775601 2.280950 -0.056446 19 1 0 -0.775685 -2.280913 -0.056481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425930 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789400 2.406671 1.404255 0.000000 5 C 2.406670 2.789402 2.432370 1.394667 0.000000 6 C 1.389411 2.442002 2.828266 2.432369 1.404255 7 C 1.495205 2.444246 3.740272 4.265701 3.813068 8 C 2.444246 1.495206 2.564004 3.813072 4.265708 9 H 3.434365 2.158469 1.088083 2.167162 3.417020 10 H 3.878604 3.391766 2.158560 1.089541 2.156155 11 H 3.391766 3.878607 3.417576 2.156155 1.089541 12 H 2.158469 3.434366 3.916327 3.417019 2.167162 13 H 2.177208 3.018574 4.324593 4.893618 4.435287 14 H 3.018563 2.177207 3.167232 4.435289 4.893610 15 S 2.521344 2.521340 3.791394 4.714517 4.714522 16 O 3.032439 3.032424 3.985092 4.719346 4.719363 17 O 3.762320 3.762325 5.060914 6.077811 6.077811 18 H 3.353731 2.177752 2.762479 4.104808 4.817859 19 H 2.177750 3.353726 4.531378 4.817843 4.104798 6 7 8 9 10 6 C 0.000000 7 C 2.564001 0.000000 8 C 3.740275 2.621938 0.000000 9 H 3.916327 4.598121 2.832240 0.000000 10 H 3.417576 5.351671 4.704482 2.487111 0.000000 11 H 2.158560 4.704478 5.351678 4.313675 2.482243 12 H 1.088083 2.832237 4.598123 5.004371 4.313674 13 H 3.167223 1.105344 3.043019 5.133268 5.976503 14 H 4.324579 3.043016 1.105344 3.317881 5.301760 15 S 3.791403 1.789972 1.789973 4.322364 5.709613 16 O 3.985126 2.639925 2.639911 4.491611 5.609646 17 O 5.060909 2.681101 2.681116 5.472129 7.073352 18 H 4.531391 3.630593 1.104664 2.639154 4.823423 19 H 2.762476 1.104664 3.630593 5.458417 5.881233 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301754 3.317860 0.000000 14 H 5.976493 5.133249 3.065735 0.000000 15 S 5.709622 4.322378 2.447637 2.447640 0.000000 16 O 5.609674 4.491665 3.586984 3.586974 1.445537 17 O 7.073351 5.472120 2.857882 2.857906 1.442563 18 H 5.881253 5.458431 4.127246 1.746048 2.454810 19 H 4.823414 2.639157 1.746047 4.127244 2.454810 16 17 18 19 16 O 0.000000 17 O 2.486330 0.000000 18 H 2.888283 3.206718 0.000000 19 H 2.888305 3.206698 4.561863 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): 2.4460695 0.7316944 0.6544600 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 344.0943982827 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 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) = -0.901226757974E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 0.000232094 0.000001964 0.001442146 2 6 0.000232115 -0.000002134 0.001442013 3 6 0.000649539 -0.000048536 -0.000078223 4 6 0.001242981 0.000010287 -0.001985033 5 6 0.001242944 -0.000010062 -0.001984805 6 6 0.000649536 0.000048559 -0.000077798 7 6 0.000273677 -0.000191092 0.001820430 8 6 0.000273726 0.000190915 0.001820431 9 1 0.000053229 -0.000004124 -0.000003571 10 1 0.000130478 -0.000005249 -0.000302414 11 1 0.000130476 0.000005278 -0.000302376 12 1 0.000053232 0.000004126 -0.000003505 13 1 0.000060916 -0.000117209 0.000174483 14 1 0.000060911 0.000117189 0.000174484 15 16 -0.001651720 -0.000000052 0.000132913 16 8 -0.004156561 -0.000000526 0.000438332 17 8 0.000464681 0.000000675 -0.003175957 18 1 0.000028877 -0.000034706 0.000234222 19 1 0.000028871 0.000034695 0.000234229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156561 RMS 0.000972410 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003505606 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.78956 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690718 -0.712905 -0.419277 2 6 0 0.690745 0.712888 -0.419253 3 6 0 1.850158 1.413956 -0.111333 4 6 0 3.005480 0.697258 0.240142 5 6 0 3.005457 -0.697389 0.240107 6 6 0 1.850107 -1.414029 -0.111397 7 6 0 -0.671309 -1.311927 -0.565346 8 6 0 -0.671258 1.311966 -0.565324 9 1 0 1.857112 2.502018 -0.106989 10 1 0 3.904853 1.241080 0.527330 11 1 0 3.904812 -1.241257 0.527263 12 1 0 1.857021 -2.502092 -0.107102 13 1 0 -0.928185 -1.540352 -1.616013 14 1 0 -0.928115 1.540415 -1.615990 15 16 0 -1.665528 0.000033 0.136703 16 8 0 -1.494732 0.000030 1.572066 17 8 0 -3.002588 0.000050 -0.405243 18 1 0 -0.773755 2.279229 -0.041418 19 1 0 -0.773839 -2.279193 -0.041453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425794 0.000000 3 C 2.441857 1.389441 0.000000 4 C 2.789537 2.406874 1.404265 0.000000 5 C 2.406874 2.789539 2.432284 1.394647 0.000000 6 C 1.389441 2.441859 2.827985 2.432283 1.404265 7 C 1.495086 2.444670 3.740903 4.266663 3.813793 8 C 2.444670 1.495086 2.563990 3.813797 4.266668 9 H 3.434200 2.158449 1.088093 2.167120 3.416925 10 H 3.878761 3.391975 2.158598 1.089537 2.156171 11 H 3.391974 3.878763 3.417538 2.156172 1.089537 12 H 2.158449 3.434201 3.916056 3.416925 2.167121 13 H 2.176625 3.021633 4.325643 4.891414 4.430497 14 H 3.021622 2.176624 3.162086 4.430499 4.891406 15 S 2.523746 2.523742 3.797466 4.723891 4.723896 16 O 3.041367 3.041353 4.002663 4.744687 4.744703 17 O 3.761517 3.761521 5.063067 6.082722 6.082721 18 H 3.352659 2.177371 2.763785 4.106645 4.818916 19 H 2.177369 3.352655 4.530959 4.818902 4.106636 6 7 8 9 10 6 C 0.000000 7 C 2.563988 0.000000 8 C 3.740906 2.623893 0.000000 9 H 3.916056 4.598823 2.831774 0.000000 10 H 3.417537 5.352853 4.705285 2.487080 0.000000 11 H 2.158598 4.705281 5.352860 4.313637 2.482338 12 H 1.088093 2.831772 4.598826 5.004110 4.313637 13 H 3.162078 1.105470 3.050521 5.135736 5.973989 14 H 4.325629 3.050518 1.105470 3.310476 5.295376 15 S 3.797476 1.789577 1.789577 4.327621 5.720309 16 O 4.002694 2.639657 2.639645 4.507108 5.638013 17 O 5.063064 2.679884 2.679897 5.474073 7.079730 18 H 4.530972 3.630619 1.104799 2.641097 4.826033 19 H 2.763783 1.104799 3.630618 5.457671 5.882686 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295370 3.310457 0.000000 14 H 5.973979 5.135717 3.080768 0.000000 15 S 5.720317 4.327635 2.447136 2.447139 0.000000 16 O 5.638039 4.507157 3.585750 3.585742 1.445490 17 O 7.079730 5.474066 2.853411 2.853431 1.442717 18 H 5.882704 5.457685 4.134295 1.746125 2.453919 19 H 4.826026 2.641102 1.746124 4.134293 2.453920 16 17 18 19 16 O 0.000000 17 O 2.486640 0.000000 18 H 2.884074 3.208538 0.000000 19 H 2.884092 3.208522 4.558422 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): 2.4499003 0.7296431 0.6524130 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 343.9837075133 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 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) = -0.906140918042E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 0.000233340 0.000002697 0.001381827 2 6 0.000233360 -0.000002834 0.001381710 3 6 0.000629122 -0.000047630 -0.000095545 4 6 0.001178998 0.000010651 -0.001920781 5 6 0.001178955 -0.000010465 -0.001920560 6 6 0.000629100 0.000047650 -0.000095143 7 6 0.000269648 -0.000182064 0.001783422 8 6 0.000269691 0.000181924 0.001783449 9 1 0.000051784 -0.000004035 -0.000006108 10 1 0.000122641 -0.000005053 -0.000291210 11 1 0.000122638 0.000005077 -0.000291173 12 1 0.000051784 0.000004036 -0.000006047 13 1 0.000057641 -0.000113977 0.000172195 14 1 0.000057637 0.000113963 0.000172200 15 16 -0.001574351 -0.000000043 0.000162676 16 8 -0.004081465 -0.000000450 0.000415887 17 8 0.000511250 0.000000563 -0.003085064 18 1 0.000029117 -0.000035158 0.000229131 19 1 0.000029111 0.000035148 0.000229133 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081465 RMS 0.000945855 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555105 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03385 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691887 -0.712833 -0.411840 2 6 0 0.691914 0.712816 -0.411816 3 6 0 1.853518 1.413814 -0.111918 4 6 0 3.011867 0.697251 0.229745 5 6 0 3.011843 -0.697382 0.229711 6 6 0 1.853466 -1.413888 -0.111979 7 6 0 -0.669795 -1.312890 -0.555608 8 6 0 -0.669743 1.312928 -0.555586 9 1 0 1.860433 2.501887 -0.107465 10 1 0 3.913725 1.241128 0.508908 11 1 0 3.913683 -1.241304 0.508843 12 1 0 1.860342 -2.501961 -0.107574 13 1 0 -0.924625 -1.547902 -1.605457 14 1 0 -0.924555 1.547964 -1.605433 15 16 0 -1.668649 0.000033 0.137030 16 8 0 -1.511410 0.000029 1.573897 17 8 0 -3.000546 0.000053 -0.417882 18 1 0 -0.771847 2.277433 -0.026264 19 1 0 -0.771931 -2.277398 -0.026299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425649 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789673 2.407078 1.404268 0.000000 5 C 2.407077 2.789675 2.432196 1.394633 0.000000 6 C 1.389482 2.441715 2.827702 2.432196 1.404268 7 C 1.494963 2.445079 3.741508 4.267562 3.814451 8 C 2.445079 1.494964 2.563955 3.814454 4.267566 9 H 3.434031 2.158435 1.088104 2.167076 3.416834 10 H 3.878914 3.392183 2.158633 1.089532 2.156192 11 H 3.392183 3.878916 3.417496 2.156192 1.089532 12 H 2.158435 3.434032 3.915783 3.416833 2.167076 13 H 2.176045 3.024701 4.326718 4.889238 4.425721 14 H 3.024691 2.176044 3.156941 4.425722 4.889230 15 S 2.526177 2.526174 3.803474 4.733069 4.733074 16 O 3.050548 3.050535 4.020386 4.770000 4.770015 17 O 3.760626 3.760629 5.065004 6.087250 6.087250 18 H 3.351549 2.176988 2.765088 4.108406 4.819892 19 H 2.176986 3.351544 4.530492 4.819878 4.108399 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741511 2.625818 0.000000 9 H 3.915783 4.599501 2.831295 0.000000 10 H 3.417495 5.353957 4.706005 2.487053 0.000000 11 H 2.158633 4.706001 5.353962 4.313600 2.482432 12 H 1.088104 2.831292 4.599503 5.003847 4.313600 13 H 3.156933 1.105600 3.058029 5.138221 5.971503 14 H 4.326705 3.058026 1.105599 3.303035 5.289002 15 S 3.803482 1.789197 1.789197 4.332837 5.730751 16 O 4.020415 2.639482 2.639471 4.522787 5.666270 17 O 5.065002 2.678654 2.678665 5.475824 7.085644 18 H 4.530504 3.630570 1.104933 2.643080 4.828552 19 H 2.765087 1.104933 3.630569 5.456876 5.884033 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288997 3.303017 0.000000 14 H 5.971493 5.138203 3.095865 0.000000 15 S 5.730759 4.332850 2.446617 2.446619 0.000000 16 O 5.666294 4.522832 3.584507 3.584500 1.445444 17 O 7.085644 5.475819 2.848850 2.848867 1.442871 18 H 5.884049 5.456889 4.141301 1.746202 2.453053 19 H 4.828545 2.643085 1.746201 4.141299 2.453054 16 17 18 19 16 O 0.000000 17 O 2.486907 0.000000 18 H 2.879937 3.210440 0.000000 19 H 2.879953 3.210427 4.554831 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): 2.4535676 0.7276228 0.6504088 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 343.8740680386 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 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) = -0.910917331759E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 0.000232446 0.000003158 0.001326143 2 6 0.000232468 -0.000003266 0.001326039 3 6 0.000607250 -0.000046732 -0.000109185 4 6 0.001117403 0.000010941 -0.001859526 5 6 0.001117354 -0.000010789 -0.001859313 6 6 0.000607217 0.000046749 -0.000108808 7 6 0.000264565 -0.000175284 0.001748119 8 6 0.000264603 0.000175172 0.001748166 9 1 0.000050143 -0.000003951 -0.000008106 10 1 0.000115182 -0.000004891 -0.000280708 11 1 0.000115178 0.000004910 -0.000280671 12 1 0.000050141 0.000003952 -0.000008049 13 1 0.000054637 -0.000111374 0.000170206 14 1 0.000054632 0.000111366 0.000170213 15 16 -0.001500000 -0.000000036 0.000183602 16 8 -0.003995771 -0.000000385 0.000388500 17 8 0.000554089 0.000000470 -0.002995724 18 1 0.000029235 -0.000035727 0.000224553 19 1 0.000029229 0.000035717 0.000224550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995771 RMS 0.000919398 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003626931 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.27814 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693082 -0.712758 -0.404489 2 6 0 0.693109 0.712740 -0.404467 3 6 0 1.856851 1.413672 -0.112587 4 6 0 3.018097 0.697248 0.219384 5 6 0 3.018073 -0.697378 0.219351 6 6 0 1.856800 -1.413745 -0.112646 7 6 0 -0.668267 -1.313847 -0.545784 8 6 0 -0.668216 1.313885 -0.545762 9 1 0 1.863739 2.501755 -0.108073 10 1 0 3.922335 1.241176 0.490617 11 1 0 3.922293 -1.241350 0.490555 12 1 0 1.863648 -2.501829 -0.108178 13 1 0 -0.921156 -1.555515 -1.594729 14 1 0 -0.921087 1.555577 -1.594705 15 16 0 -1.671705 0.000033 0.137403 16 8 0 -1.528196 0.000027 1.575663 17 8 0 -2.998274 0.000054 -0.430516 18 1 0 -0.769881 2.275559 -0.010957 19 1 0 -0.769966 -2.275525 -0.010992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425497 0.000000 3 C 2.441571 1.389530 0.000000 4 C 2.789808 2.407280 1.404265 0.000000 5 C 2.407280 2.789809 2.432108 1.394625 0.000000 6 C 1.389530 2.441572 2.827417 2.432108 1.404265 7 C 1.494839 2.445479 3.742090 4.268403 3.815046 8 C 2.445479 1.494840 2.563895 3.815048 4.268407 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879065 3.392392 2.158665 1.089528 2.156215 11 H 3.392392 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433860 3.915509 3.416744 2.167029 13 H 2.175471 3.027797 4.327833 4.887092 4.420952 14 H 3.027788 2.175471 3.151785 4.420953 4.887084 15 S 2.528623 2.528620 3.809406 4.742053 4.742058 16 O 3.059925 3.059913 4.038208 4.795247 4.795260 17 O 3.759639 3.759642 5.066718 6.091401 6.091401 18 H 3.350398 2.176602 2.766387 4.110098 4.820787 19 H 2.176600 3.350393 4.529973 4.820775 4.110091 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742093 2.627732 0.000000 9 H 3.915509 4.600159 2.830795 0.000000 10 H 3.417451 5.354989 4.706647 2.487028 0.000000 11 H 2.158665 4.706645 5.354993 4.313564 2.482526 12 H 1.088114 2.830794 4.600161 5.003583 4.313564 13 H 3.151778 1.105731 3.065578 5.140742 5.969050 14 H 4.327821 3.065575 1.105731 3.295540 5.282628 15 S 3.809414 1.788830 1.788830 4.337999 5.740948 16 O 4.038234 2.639371 2.639362 4.538593 5.694389 17 O 5.066716 2.677416 2.677425 5.477376 7.091100 18 H 4.529984 3.630454 1.105065 2.645099 4.830985 19 H 2.766386 1.105065 3.630453 5.456026 5.885277 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282624 3.295523 0.000000 14 H 5.969041 5.140725 3.111093 0.000000 15 S 5.740955 4.338011 2.446085 2.446087 0.000000 16 O 5.694411 4.538635 3.583237 3.583232 1.445401 17 O 7.091101 5.477372 2.844223 2.844239 1.443024 18 H 5.885292 5.456038 4.148294 1.746280 2.452206 19 H 4.830980 2.645105 1.746280 4.148292 2.452206 16 17 18 19 16 O 0.000000 17 O 2.487143 0.000000 18 H 2.875839 3.212427 0.000000 19 H 2.875852 3.212416 4.551083 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): 2.4570860 0.7256376 0.6484479 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 343.7658021857 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 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) = -0.915558257001E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-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 0.000230050 0.000003412 0.001274232 2 6 0.000230073 -0.000003499 0.001274144 3 6 0.000584535 -0.000045842 -0.000119796 4 6 0.001058230 0.000011175 -0.001800797 5 6 0.001058179 -0.000011049 -0.001800591 6 6 0.000584493 0.000045855 -0.000119444 7 6 0.000258759 -0.000169858 0.001713596 8 6 0.000258791 0.000169771 0.001713658 9 1 0.000048374 -0.000003871 -0.000009658 10 1 0.000108079 -0.000004756 -0.000270797 11 1 0.000108075 0.000004771 -0.000270762 12 1 0.000048370 0.000003872 -0.000009604 13 1 0.000051868 -0.000109123 0.000168360 14 1 0.000051866 0.000109118 0.000168370 15 16 -0.001428570 -0.000000031 0.000198026 16 8 -0.003902936 -0.000000327 0.000357971 17 8 0.000593293 0.000000392 -0.002907360 18 1 0.000029237 -0.000036363 0.000220230 19 1 0.000029232 0.000036354 0.000220223 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902936 RMS 0.000893118 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716048 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52244 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694296 -0.712679 -0.397214 2 6 0 0.694323 0.712661 -0.397192 3 6 0 1.860151 1.413529 -0.113329 4 6 0 3.024173 0.697247 0.209052 5 6 0 3.024149 -0.697376 0.209020 6 6 0 1.860099 -1.413603 -0.113386 7 6 0 -0.666730 -1.314803 -0.535871 8 6 0 -0.666678 1.314840 -0.535848 9 1 0 1.867019 2.501622 -0.108793 10 1 0 3.930694 1.241222 0.472439 11 1 0 3.930652 -1.241396 0.472379 12 1 0 1.866927 -2.501696 -0.108895 13 1 0 -0.917773 -1.563214 -1.583823 14 1 0 -0.917704 1.563275 -1.583798 15 16 0 -1.674695 0.000033 0.137813 16 8 0 -1.545062 0.000026 1.577349 17 8 0 -2.995774 0.000056 -0.443141 18 1 0 -0.767864 2.273602 0.004520 19 1 0 -0.767949 -2.273569 0.004484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425340 0.000000 3 C 2.441428 1.389586 0.000000 4 C 2.789942 2.407482 1.404257 0.000000 5 C 2.407482 2.789943 2.432020 1.394622 0.000000 6 C 1.389586 2.441429 2.827132 2.432019 1.404257 7 C 1.494714 2.445875 3.742655 4.269194 3.815582 8 C 2.445875 1.494714 2.563811 3.815584 4.269197 9 H 3.433686 2.158419 1.088124 2.166980 3.416657 10 H 3.879214 3.392600 2.158695 1.089524 2.156242 11 H 3.392600 3.879215 3.417404 2.156242 1.089524 12 H 2.158419 3.433687 3.915234 3.416657 2.166980 13 H 2.174905 3.030932 4.328997 4.884979 4.416187 14 H 3.030923 2.174905 3.146614 4.416187 4.884971 15 S 2.531073 2.531070 3.815256 4.750847 4.750851 16 O 3.069457 3.069447 4.056089 4.820400 4.820412 17 O 3.758552 3.758555 5.068204 6.095178 6.095178 18 H 3.349206 2.176213 2.767684 4.111724 4.821606 19 H 2.176211 3.349201 4.529402 4.821595 4.111718 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742657 2.629643 0.000000 9 H 3.915234 4.600802 2.830274 0.000000 10 H 3.417404 5.355956 4.707218 2.487005 0.000000 11 H 2.158695 4.707215 5.355960 4.313528 2.482618 12 H 1.088124 2.830272 4.600804 5.003318 4.313528 13 H 3.146608 1.105863 3.073189 5.143313 5.966633 14 H 4.328985 3.073186 1.105863 3.287980 5.276248 15 S 3.815264 1.788473 1.788473 4.343098 5.750906 16 O 4.056113 2.639306 2.639298 4.554487 5.722351 17 O 5.068203 2.676172 2.676180 5.478720 7.096108 18 H 4.529412 3.630276 1.105197 2.647157 4.833343 19 H 2.767683 1.105197 3.630275 5.455120 5.886424 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 5.276244 3.287965 0.000000 14 H 5.966623 5.143297 3.126489 0.000000 15 S 5.750912 4.343109 2.445547 2.445549 0.000000 16 O 5.722370 4.554525 3.581929 3.581924 1.445361 17 O 7.096108 5.478717 2.839552 2.839565 1.443176 18 H 5.886438 5.455131 4.155293 1.746360 2.451373 19 H 4.833338 2.647162 1.746359 4.155291 2.451373 16 17 18 19 16 O 0.000000 17 O 2.487357 0.000000 18 H 2.871755 3.214498 0.000000 19 H 2.871766 3.214490 4.547171 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): 2.4604670 0.7236896 0.6465302 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 343.6591313443 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 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) = -0.920065799221E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 0.000226591 0.000003519 0.001225439 2 6 0.000226613 -0.000003589 0.001225357 3 6 0.000561422 -0.000044958 -0.000127923 4 6 0.001001442 0.000011375 -0.001744211 5 6 0.001001389 -0.000011273 -0.001744017 6 6 0.000561376 0.000044969 -0.000127596 7 6 0.000252460 -0.000165214 0.001679300 8 6 0.000252488 0.000165146 0.001679373 9 1 0.000046527 -0.000003794 -0.000010848 10 1 0.000101313 -0.000004642 -0.000261385 11 1 0.000101308 0.000004654 -0.000261351 12 1 0.000046522 0.000003795 -0.000010798 13 1 0.000049307 -0.000107047 0.000166565 14 1 0.000049304 0.000107045 0.000166576 15 16 -0.001359953 -0.000000025 0.000207631 16 8 -0.003805377 -0.000000277 0.000325573 17 8 0.000629002 0.000000325 -0.002819680 18 1 0.000029135 -0.000037034 0.000216001 19 1 0.000029130 0.000037024 0.000215992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805377 RMS 0.000867075 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003820624 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.76673 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695524 -0.712599 -0.390005 2 6 0 0.695551 0.712580 -0.389983 3 6 0 1.863413 1.413387 -0.114134 4 6 0 3.030097 0.697247 0.198744 5 6 0 3.030072 -0.697376 0.198713 6 6 0 1.863361 -1.413460 -0.114190 7 6 0 -0.665185 -1.315760 -0.525867 8 6 0 -0.665133 1.315797 -0.525844 9 1 0 1.870265 2.501490 -0.109609 10 1 0 3.938809 1.241268 0.454357 11 1 0 3.938766 -1.241441 0.454299 12 1 0 1.870172 -2.501563 -0.109708 13 1 0 -0.914467 -1.571007 -1.572736 14 1 0 -0.914399 1.571069 -1.572710 15 16 0 -1.677622 0.000033 0.138251 16 8 0 -1.561987 0.000025 1.578942 17 8 0 -2.993049 0.000057 -0.455755 18 1 0 -0.765799 2.271561 0.020175 19 1 0 -0.765884 -2.271528 0.020138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425178 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790075 2.407683 1.404244 0.000000 5 C 2.407683 2.790076 2.431931 1.394624 0.000000 6 C 1.389649 2.441288 2.826847 2.431931 1.404243 7 C 1.494587 2.446269 3.743203 4.269938 3.816063 8 C 2.446269 1.494588 2.563703 3.816065 4.269940 9 H 3.433511 2.158416 1.088134 2.166929 3.416571 10 H 3.879361 3.392807 2.158721 1.089521 2.156270 11 H 3.392807 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433512 3.914958 3.416571 2.166929 13 H 2.174348 3.034112 4.330213 4.882899 4.411423 14 H 3.034103 2.174348 3.141424 4.411424 4.882892 15 S 2.533519 2.533517 3.821020 4.759452 4.759456 16 O 3.079114 3.079104 4.073999 4.845442 4.845453 17 O 3.757362 3.757364 5.069460 6.098584 6.098584 18 H 3.347972 2.175821 2.768981 4.113292 4.822354 19 H 2.175820 3.347968 4.528778 4.822344 4.113287 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743205 2.631558 0.000000 9 H 3.914958 4.601431 2.829728 0.000000 10 H 3.417355 5.356864 4.707721 2.486984 0.000000 11 H 2.158721 4.707719 5.356868 4.313492 2.482709 12 H 1.088134 2.829727 4.601433 5.003053 4.313492 13 H 3.141418 1.105996 3.080875 5.145940 5.964251 14 H 4.330201 3.080872 1.105996 3.280350 5.269857 15 S 3.821027 1.788126 1.788125 4.348129 5.760633 16 O 4.074021 2.639274 2.639267 4.570436 5.750143 17 O 5.069459 2.674928 2.674935 5.479854 7.100674 18 H 4.528787 3.630035 1.105329 2.649253 4.835634 19 H 2.768981 1.105329 3.630034 5.454155 5.887480 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269854 3.280336 0.000000 14 H 5.964242 5.145925 3.142076 0.000000 15 S 5.760639 4.348139 2.445005 2.445006 0.000000 16 O 5.750161 4.570471 3.580572 3.580568 1.445324 17 O 7.100674 5.479852 2.834853 2.834864 1.443327 18 H 5.887493 5.454166 4.162306 1.746440 2.450551 19 H 4.835629 2.649259 1.746440 4.162304 2.450552 16 17 18 19 16 O 0.000000 17 O 2.487555 0.000000 18 H 2.867673 3.216656 0.000000 19 H 2.867682 3.216649 4.543088 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): 2.4637199 0.7217806 0.6446556 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 343.5542073512 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 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) = -0.924441979971E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 0.000222424 0.000003436 0.001179247 2 6 0.000222445 -0.000003491 0.001179177 3 6 0.000538128 -0.000044081 -0.000134044 4 6 0.000947015 0.000011469 -0.001689457 5 6 0.000946964 -0.000011385 -0.001689273 6 6 0.000538078 0.000044089 -0.000133740 7 6 0.000245824 -0.000160989 0.001644923 8 6 0.000245849 0.000160935 0.001645003 9 1 0.000044638 -0.000003719 -0.000011742 10 1 0.000094860 -0.000004546 -0.000252392 11 1 0.000094856 0.000004556 -0.000252360 12 1 0.000044632 0.000003720 -0.000011695 13 1 0.000046927 -0.000105035 0.000164761 14 1 0.000046924 0.000105035 0.000164773 15 16 -0.001294021 -0.000000021 0.000213660 16 8 -0.003704791 -0.000000235 0.000292198 17 8 0.000661371 0.000000271 -0.002732577 18 1 0.000028941 -0.000037715 0.000211773 19 1 0.000028937 0.000037706 0.000211763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704791 RMS 0.000841315 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003938920 at pt 48 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01103 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696763 -0.712516 -0.382854 2 6 0 0.696791 0.712497 -0.382833 3 6 0 1.866632 1.413244 -0.114996 4 6 0 3.035870 0.697250 0.188456 5 6 0 3.035845 -0.697378 0.188426 6 6 0 1.866579 -1.413317 -0.115049 7 6 0 -0.663634 -1.316721 -0.515772 8 6 0 -0.663583 1.316758 -0.515748 9 1 0 1.873471 2.501357 -0.110507 10 1 0 3.946687 1.241313 0.436358 11 1 0 3.946643 -1.241485 0.436303 12 1 0 1.873378 -2.501431 -0.110602 13 1 0 -0.911235 -1.578901 -1.561466 14 1 0 -0.911166 1.578963 -1.561440 15 16 0 -1.680486 0.000033 0.138714 16 8 0 -1.578958 0.000024 1.580434 17 8 0 -2.990101 0.000058 -0.468354 18 1 0 -0.763692 2.269430 0.036010 19 1 0 -0.763777 -2.269398 0.035972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425013 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790208 2.407882 1.404226 0.000000 5 C 2.407882 2.790208 2.431841 1.394628 0.000000 6 C 1.389716 2.441147 2.826561 2.431841 1.404226 7 C 1.494460 2.446662 3.743738 4.270638 3.816495 8 C 2.446662 1.494461 2.563571 3.816496 4.270641 9 H 3.433336 2.158416 1.088144 2.166876 3.416487 10 H 3.879506 3.393014 2.158745 1.089517 2.156300 11 H 3.393014 3.879506 3.417304 2.156300 1.089517 12 H 2.158416 3.433336 3.914683 3.416487 2.166876 13 H 2.173800 3.037339 4.331484 4.880854 4.406660 14 H 3.037331 2.173800 3.136212 4.406660 4.880847 15 S 2.535956 2.535954 3.826693 4.767872 4.767876 16 O 3.088870 3.088862 4.091914 4.870356 4.870366 17 O 3.756067 3.756068 5.070484 6.101623 6.101623 18 H 3.346697 2.175426 2.770281 4.114810 4.823035 19 H 2.175425 3.346693 4.528101 4.823026 4.114805 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743740 2.633478 0.000000 9 H 3.914683 4.602049 2.829158 0.000000 10 H 3.417303 5.357719 4.708161 2.486965 0.000000 11 H 2.158745 4.708159 5.357722 4.313457 2.482798 12 H 1.088144 2.829157 4.602051 5.002788 4.313457 13 H 3.136206 1.106129 3.088640 5.148629 5.961906 14 H 4.331473 3.088637 1.106129 3.272647 5.263453 15 S 3.826699 1.787786 1.787786 4.353085 5.770134 16 O 4.091934 2.639263 2.639257 4.586416 5.777756 17 O 5.070483 2.673687 2.673692 5.480773 7.104804 18 H 4.528109 3.629732 1.105461 2.651393 4.837868 19 H 2.770281 1.105461 3.629731 5.453131 5.888453 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263450 3.272634 0.000000 14 H 5.961897 5.148615 3.157865 0.000000 15 S 5.770140 4.353094 2.444462 2.444463 0.000000 16 O 5.777772 4.586447 3.579161 3.579157 1.445291 17 O 7.104805 5.480772 2.830140 2.830150 1.443475 18 H 5.888465 5.453141 4.169335 1.746522 2.449740 19 H 4.837864 2.651398 1.746522 4.169333 2.449740 16 17 18 19 16 O 0.000000 17 O 2.487741 0.000000 18 H 2.863584 3.218902 0.000000 19 H 2.863591 3.218896 4.538829 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): 2.4668525 0.7199113 0.6428236 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 343.4511340997 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 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) = -0.928688773840E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-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 0.000217696 0.000003309 0.001135249 2 6 0.000217715 -0.000003355 0.001135187 3 6 0.000515001 -0.000043211 -0.000138505 4 6 0.000894791 0.000011585 -0.001636296 5 6 0.000894741 -0.000011516 -0.001636124 6 6 0.000514950 0.000043217 -0.000138224 7 6 0.000238968 -0.000156960 0.001610303 8 6 0.000238990 0.000156917 0.001610387 9 1 0.000042734 -0.000003646 -0.000012400 10 1 0.000088705 -0.000004464 -0.000243759 11 1 0.000088700 0.000004471 -0.000243729 12 1 0.000042727 0.000003647 -0.000012358 13 1 0.000044702 -0.000103023 0.000162917 14 1 0.000044701 0.000103025 0.000162930 15 16 -0.001230654 -0.000000017 0.000216995 16 8 -0.003602371 -0.000000198 0.000258494 17 8 0.000690570 0.000000227 -0.002646045 18 1 0.000028669 -0.000038393 0.000207494 19 1 0.000028664 0.000038383 0.000207483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602371 RMS 0.000815873 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004070663 at pt 48 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25532 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698010 -0.712432 -0.375756 2 6 0 0.698038 0.712413 -0.375735 3 6 0 1.869804 1.413102 -0.115907 4 6 0 3.041496 0.697254 0.178183 5 6 0 3.041471 -0.697382 0.178155 6 6 0 1.869752 -1.413175 -0.115959 7 6 0 -0.662080 -1.317685 -0.505587 8 6 0 -0.662028 1.317721 -0.505562 9 1 0 1.876632 2.501225 -0.111474 10 1 0 3.954333 1.241358 0.418433 11 1 0 3.954289 -1.241529 0.418379 12 1 0 1.876539 -2.501298 -0.111567 13 1 0 -0.908070 -1.586898 -1.550014 14 1 0 -0.908002 1.586960 -1.549987 15 16 0 -1.683289 0.000033 0.139195 16 8 0 -1.595962 0.000023 1.581815 17 8 0 -2.986932 0.000059 -0.480933 18 1 0 -0.761545 2.267209 0.052026 19 1 0 -0.761632 -2.267178 0.051987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424845 0.000000 3 C 2.441008 1.389789 0.000000 4 C 2.790339 2.408080 1.404203 0.000000 5 C 2.408080 2.790339 2.431752 1.394637 0.000000 6 C 1.389789 2.441008 2.826276 2.431752 1.404203 7 C 1.494333 2.447055 3.744260 4.271299 3.816879 8 C 2.447055 1.494333 2.563416 3.816880 4.271301 9 H 3.433160 2.158418 1.088153 2.166822 3.416404 10 H 3.879648 3.393220 2.158767 1.089514 2.156331 11 H 3.393220 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433160 3.914408 3.416404 2.166822 13 H 2.173262 3.040616 4.332811 4.878842 4.401895 14 H 3.040609 2.173262 3.130978 4.401896 4.878835 15 S 2.538379 2.538377 3.832273 4.776110 4.776113 16 O 3.098707 3.098699 4.109816 4.895133 4.895142 17 O 3.754664 3.754666 5.071274 6.104298 6.104298 18 H 3.345380 2.175030 2.771589 4.116285 4.823655 19 H 2.175029 3.345376 4.527372 4.823646 4.116280 6 7 8 9 10 6 C 0.000000 7 C 2.563416 0.000000 8 C 3.744261 2.635406 0.000000 9 H 3.914408 4.602657 2.828565 0.000000 10 H 3.417250 5.358524 4.708544 2.486947 0.000000 11 H 2.158767 4.708543 5.358527 4.313421 2.482886 12 H 1.088153 2.828565 4.602658 5.002523 4.313421 13 H 3.130973 1.106262 3.096487 5.151380 5.959596 14 H 4.332801 3.096484 1.106262 3.264872 5.257035 15 S 3.832278 1.787454 1.787453 4.357962 5.779415 16 O 4.109834 2.639268 2.639263 4.602407 5.805183 17 O 5.071273 2.672451 2.672455 5.481476 7.108505 18 H 4.527380 3.629365 1.105593 2.653578 4.840055 19 H 2.771589 1.105593 3.629364 5.452047 5.889349 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.257033 3.264859 0.000000 14 H 5.959588 5.151367 3.173859 0.000000 15 S 5.779420 4.357971 2.443919 2.443920 0.000000 16 O 5.805197 4.602435 3.577690 3.577687 1.445261 17 O 7.108505 5.481475 2.825426 2.825435 1.443622 18 H 5.889359 5.452056 4.176380 1.746606 2.448939 19 H 4.840052 2.653583 1.746606 4.176377 2.448939 16 17 18 19 16 O 0.000000 17 O 2.487916 0.000000 18 H 2.859483 3.221236 0.000000 19 H 2.859489 3.221231 4.534387 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): 2.4698710 0.7180821 0.6410340 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 343.3499832252 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 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) = -0.932808130788E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-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 0.000212580 0.000003124 0.001093128 2 6 0.000212598 -0.000003161 0.001093073 3 6 0.000492152 -0.000042348 -0.000141627 4 6 0.000844695 0.000011702 -0.001584525 5 6 0.000844649 -0.000011645 -0.001584367 6 6 0.000492102 0.000042353 -0.000141370 7 6 0.000231974 -0.000152999 0.001575381 8 6 0.000231994 0.000152964 0.001575466 9 1 0.000040834 -0.000003575 -0.000012869 10 1 0.000082827 -0.000004392 -0.000235435 11 1 0.000082823 0.000004398 -0.000235407 12 1 0.000040827 0.000003575 -0.000012830 13 1 0.000042615 -0.000100973 0.000161014 14 1 0.000042614 0.000100976 0.000161027 15 16 -0.001169734 -0.000000014 0.000218293 16 8 -0.003498963 -0.000000165 0.000224931 17 8 0.000716757 0.000000190 -0.002560144 18 1 0.000028329 -0.000039055 0.000203136 19 1 0.000028325 0.000039045 0.000203124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498963 RMS 0.000790773 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004214935 at pt 48 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.49962 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699263 -0.712347 -0.368706 2 6 0 0.699291 0.712328 -0.368685 3 6 0 1.872929 1.412960 -0.116863 4 6 0 3.046975 0.697260 0.167925 5 6 0 3.046950 -0.697388 0.167897 6 6 0 1.872876 -1.413033 -0.116914 7 6 0 -0.660522 -1.318652 -0.495313 8 6 0 -0.660470 1.318688 -0.495288 9 1 0 1.879746 2.501093 -0.112503 10 1 0 3.961753 1.241401 0.400572 11 1 0 3.961708 -1.241571 0.400521 12 1 0 1.879652 -2.501166 -0.112592 13 1 0 -0.904970 -1.594997 -1.538380 14 1 0 -0.904902 1.595060 -1.538352 15 16 0 -1.686030 0.000033 0.139693 16 8 0 -1.612990 0.000022 1.583080 17 8 0 -2.983544 0.000060 -0.493488 18 1 0 -0.759363 2.264895 0.068219 19 1 0 -0.759450 -2.264864 0.068180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424675 0.000000 3 C 2.440870 1.389865 0.000000 4 C 2.790469 2.408277 1.404178 0.000000 5 C 2.408277 2.790469 2.431662 1.394648 0.000000 6 C 1.389865 2.440870 2.825992 2.431662 1.404178 7 C 1.494206 2.447449 3.744770 4.271923 3.817220 8 C 2.447449 1.494206 2.563241 3.817221 4.271925 9 H 3.432984 2.158422 1.088163 2.166766 3.416323 10 H 3.879789 3.393425 2.158786 1.089510 2.156364 11 H 3.393425 3.879789 3.417195 2.156364 1.089510 12 H 2.158422 3.432984 3.914134 3.416323 2.166766 13 H 2.172734 3.043943 4.334194 4.876863 4.397130 14 H 3.043936 2.172733 3.125721 4.397130 4.876857 15 S 2.540783 2.540781 3.837756 4.784168 4.784171 16 O 3.108609 3.108603 4.127691 4.919764 4.919772 17 O 3.753154 3.753155 5.071830 6.106612 6.106613 18 H 3.344020 2.174632 2.772907 4.117722 4.824217 19 H 2.174631 3.344016 4.526593 4.824210 4.117718 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744771 2.637341 0.000000 9 H 3.914134 4.603255 2.827950 0.000000 10 H 3.417195 5.359283 4.708873 2.486930 0.000000 11 H 2.158786 4.708872 5.359285 4.313386 2.482973 12 H 1.088163 2.827950 4.603256 5.002259 4.313386 13 H 3.125717 1.106395 3.104414 5.154194 5.957322 14 H 4.334185 3.104411 1.106395 3.257024 5.250603 15 S 3.837761 1.787128 1.787128 4.362758 5.788481 16 O 4.127707 2.639283 2.639278 4.618393 5.832419 17 O 5.071829 2.671223 2.671227 5.481961 7.111780 18 H 4.526600 3.628932 1.105725 2.655814 4.842204 19 H 2.772907 1.105725 3.628931 5.450903 5.890173 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 5.250600 3.257013 0.000000 14 H 5.957315 5.154182 3.190057 0.000000 15 S 5.788485 4.362766 2.443379 2.443380 0.000000 16 O 5.832432 4.618419 3.576156 3.576153 1.445234 17 O 7.111781 5.481960 2.820722 2.820729 1.443766 18 H 5.890182 5.450911 4.183435 1.746692 2.448146 19 H 4.842201 2.655819 1.746691 4.183433 2.448146 16 17 18 19 16 O 0.000000 17 O 2.488082 0.000000 18 H 2.855369 3.223658 0.000000 19 H 2.855374 3.223654 4.529759 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): 2.4727807 0.7162933 0.6392862 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 343.2508035932 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 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) = -0.936801988038E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 0.000207171 0.000002921 0.001052632 2 6 0.000207190 -0.000002951 0.001052582 3 6 0.000469709 -0.000041493 -0.000143653 4 6 0.000796624 0.000011822 -0.001533997 5 6 0.000796579 -0.000011775 -0.001533850 6 6 0.000469665 0.000041496 -0.000143419 7 6 0.000224902 -0.000149037 0.001540147 8 6 0.000224919 0.000149007 0.001540231 9 1 0.000038953 -0.000003505 -0.000013185 10 1 0.000077214 -0.000004329 -0.000227380 11 1 0.000077211 0.000004334 -0.000227354 12 1 0.000038947 0.000003505 -0.000013150 13 1 0.000040648 -0.000098864 0.000159043 14 1 0.000040648 0.000098868 0.000159057 15 16 -0.001111149 -0.000000011 0.000218042 16 8 -0.003395178 -0.000000138 0.000191849 17 8 0.000740088 0.000000159 -0.002474960 18 1 0.000027932 -0.000039695 0.000198689 19 1 0.000027929 0.000039685 0.000198677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395178 RMS 0.000766035 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004371248 at pt 48 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74391 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700520 -0.712262 -0.361700 2 6 0 0.700548 0.712241 -0.361680 3 6 0 1.876003 1.412818 -0.117860 4 6 0 3.052310 0.697267 0.157678 5 6 0 3.052284 -0.697395 0.157651 6 6 0 1.875949 -1.412891 -0.117909 7 6 0 -0.658963 -1.319622 -0.484952 8 6 0 -0.658911 1.319658 -0.484927 9 1 0 1.882808 2.500961 -0.113585 10 1 0 3.968951 1.241444 0.382770 11 1 0 3.968906 -1.241614 0.382720 12 1 0 1.882713 -2.501035 -0.113671 13 1 0 -0.901931 -1.603197 -1.526563 14 1 0 -0.901863 1.603260 -1.526534 15 16 0 -1.688711 0.000033 0.140204 16 8 0 -1.630034 0.000021 1.584224 17 8 0 -2.979938 0.000061 -0.506016 18 1 0 -0.757149 2.262484 0.084588 19 1 0 -0.757235 -2.262454 0.084548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424503 0.000000 3 C 2.440734 1.389946 0.000000 4 C 2.790598 2.408473 1.404148 0.000000 5 C 2.408472 2.790599 2.431572 1.394662 0.000000 6 C 1.389946 2.440734 2.825710 2.431572 1.404148 7 C 1.494079 2.447843 3.745269 4.272512 3.817520 8 C 2.447843 1.494079 2.563046 3.817521 4.272514 9 H 3.432807 2.158427 1.088173 2.166709 3.416244 10 H 3.879928 3.393629 2.158803 1.089507 2.156398 11 H 3.393629 3.879928 3.417138 2.156398 1.089507 12 H 2.158427 3.432807 3.913861 3.416244 2.166709 13 H 2.172216 3.047318 4.335632 4.874918 4.392365 14 H 3.047312 2.172215 3.120444 4.392365 4.874912 15 S 2.543166 2.543165 3.843142 4.792047 4.792050 16 O 3.118565 3.118559 4.145525 4.944242 4.944249 17 O 3.751534 3.751535 5.072151 6.108568 6.108568 18 H 3.342616 2.174233 2.774239 4.119128 4.824728 19 H 2.174232 3.342613 4.525764 4.824721 4.119125 6 7 8 9 10 6 C 0.000000 7 C 2.563045 0.000000 8 C 3.745270 2.639281 0.000000 9 H 3.913861 4.603843 2.827314 0.000000 10 H 3.417138 5.359999 4.709153 2.486915 0.000000 11 H 2.158803 4.709152 5.360001 4.313350 2.483057 12 H 1.088173 2.827314 4.603844 5.001996 4.313350 13 H 3.120439 1.106527 3.112418 5.157072 5.955084 14 H 4.335624 3.112416 1.106527 3.249105 5.244157 15 S 3.843147 1.786810 1.786810 4.367471 5.797334 16 O 4.145539 2.639304 2.639300 4.634362 5.859459 17 O 5.072150 2.670007 2.670010 5.482226 7.114636 18 H 4.525770 3.628430 1.105856 2.658104 4.844322 19 H 2.774240 1.105857 3.628429 5.449698 5.890931 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244154 3.249095 0.000000 14 H 5.955077 5.157061 3.206456 0.000000 15 S 5.797338 4.367478 2.442843 2.442843 0.000000 16 O 5.859471 4.634385 3.574554 3.574552 1.445211 17 O 7.114636 5.482226 2.816037 2.816044 1.443908 18 H 5.890940 5.449706 4.190496 1.746779 2.447363 19 H 4.844319 2.658109 1.746778 4.190494 2.447364 16 17 18 19 16 O 0.000000 17 O 2.488241 0.000000 18 H 2.851241 3.226169 0.000000 19 H 2.851245 3.226166 4.524938 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): 2.4755860 0.7145450 0.6375799 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 343.1536290881 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 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) = -0.940672278060E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201618 0.000002578 0.001013582 2 6 0.000201634 -0.000002604 0.001013540 3 6 0.000447605 -0.000040646 -0.000144821 4 6 0.000750558 0.000011831 -0.001484566 5 6 0.000750519 -0.000011791 -0.001484431 6 6 0.000447561 0.000040647 -0.000144607 7 6 0.000217789 -0.000145020 0.001504620 8 6 0.000217804 0.000144995 0.001504703 9 1 0.000037101 -0.000003436 -0.000013381 10 1 0.000071851 -0.000004273 -0.000219564 11 1 0.000071848 0.000004277 -0.000219540 12 1 0.000037095 0.000003436 -0.000013349 13 1 0.000038788 -0.000096693 0.000157007 14 1 0.000038787 0.000096697 0.000157021 15 16 -0.001054796 -0.000000008 0.000216594 16 8 -0.003291456 -0.000000114 0.000159486 17 8 0.000760719 0.000000134 -0.002390585 18 1 0.000027490 -0.000040309 0.000194151 19 1 0.000027486 0.000040299 0.000194139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291456 RMS 0.000741671 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004539948 at pt 48 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.98821 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701780 -0.712175 -0.354735 2 6 0 0.701807 0.712155 -0.354715 3 6 0 1.879024 1.412677 -0.118893 4 6 0 3.057501 0.697276 0.147442 5 6 0 3.057475 -0.697403 0.147416 6 6 0 1.878971 -1.412751 -0.118941 7 6 0 -0.657402 -1.320595 -0.474505 8 6 0 -0.657350 1.320631 -0.474479 9 1 0 1.885817 2.500830 -0.114714 10 1 0 3.975931 1.241486 0.365020 11 1 0 3.975885 -1.241655 0.364973 12 1 0 1.885722 -2.500904 -0.114798 13 1 0 -0.898950 -1.611494 -1.514565 14 1 0 -0.898881 1.611558 -1.514535 15 16 0 -1.691331 0.000033 0.140727 16 8 0 -1.647088 0.000021 1.585241 17 8 0 -2.976117 0.000062 -0.518513 18 1 0 -0.754903 2.259975 0.101129 19 1 0 -0.754990 -2.259945 0.101087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424330 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790727 2.408666 1.404116 0.000000 5 C 2.408666 2.790727 2.431482 1.394679 0.000000 6 C 1.390030 2.440599 2.825428 2.431482 1.404116 7 C 1.493953 2.448239 3.745757 4.273070 3.817783 8 C 2.448238 1.493953 2.562832 3.817784 4.273071 9 H 3.432632 2.158435 1.088182 2.166651 3.416166 10 H 3.880065 3.393832 2.158818 1.089504 2.156433 11 H 3.393832 3.880065 3.417079 2.156433 1.089504 12 H 2.158435 3.432632 3.913589 3.416166 2.166651 13 H 2.171708 3.050741 4.337125 4.873006 4.387600 14 H 3.050735 2.171707 3.115145 4.387600 4.873000 15 S 2.545526 2.545524 3.848429 4.799750 4.799752 16 O 3.128564 3.128558 4.163309 4.968560 4.968566 17 O 3.749804 3.749805 5.072236 6.110167 6.110168 18 H 3.341170 2.173833 2.775590 4.120510 4.825189 19 H 2.173832 3.341167 4.524885 4.825183 4.120507 6 7 8 9 10 6 C 0.000000 7 C 2.562832 0.000000 8 C 3.745758 2.641225 0.000000 9 H 3.913589 4.604422 2.826659 0.000000 10 H 3.417079 5.360675 4.709386 2.486900 0.000000 11 H 2.158818 4.709385 5.360677 4.313314 2.483140 12 H 1.088182 2.826659 4.604423 5.001734 4.313314 13 H 3.115142 1.106658 3.120498 5.160012 5.952881 14 H 4.337117 3.120495 1.106658 3.241119 5.237698 15 S 3.848433 1.786498 1.786498 4.372097 5.805978 16 O 4.163322 2.639329 2.639326 4.650303 5.886299 17 O 5.072235 2.668803 2.668805 5.482272 7.117074 18 H 4.524891 3.627856 1.105988 2.660452 4.846417 19 H 2.775590 1.105988 3.627855 5.448433 5.891629 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237696 3.241110 0.000000 14 H 5.952875 5.160002 3.223052 0.000000 15 S 5.805981 4.372103 2.442310 2.442311 0.000000 16 O 5.886310 4.650323 3.572883 3.572881 1.445192 17 O 7.117074 5.482271 2.811380 2.811385 1.444047 18 H 5.891637 5.448440 4.197558 1.746867 2.446590 19 H 4.846415 2.660456 1.746867 4.197556 2.446591 16 17 18 19 16 O 0.000000 17 O 2.488393 0.000000 18 H 2.847099 3.228770 0.000000 19 H 2.847103 3.228768 4.519920 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): 2.4782908 0.7128370 0.6359145 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 343.0584835475 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 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) = -0.944420933157E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 0.000195904 0.000002234 0.000975807 2 6 0.000195918 -0.000002256 0.000975769 3 6 0.000426029 -0.000039805 -0.000145253 4 6 0.000706350 0.000011859 -0.001436163 5 6 0.000706315 -0.000011826 -0.001436042 6 6 0.000425989 0.000039806 -0.000145060 7 6 0.000210669 -0.000140942 0.001468850 8 6 0.000210684 0.000140919 0.001468928 9 1 0.000035284 -0.000003368 -0.000013479 10 1 0.000066726 -0.000004222 -0.000211958 11 1 0.000066723 0.000004225 -0.000211937 12 1 0.000035278 0.000003368 -0.000013450 13 1 0.000037020 -0.000094451 0.000154905 14 1 0.000037020 0.000094455 0.000154919 15 16 -0.001000589 -0.000000006 0.000214214 16 8 -0.003188124 -0.000000094 0.000128022 17 8 0.000778791 0.000000113 -0.002307110 18 1 0.000027008 -0.000040893 0.000189526 19 1 0.000027005 0.000040883 0.000189514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188124 RMS 0.000717693 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004721446 at pt 48 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23250 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703040 -0.712088 -0.347809 2 6 0 0.703068 0.712068 -0.347790 3 6 0 1.881992 1.412538 -0.119961 4 6 0 3.062549 0.697285 0.137214 5 6 0 3.062523 -0.697412 0.137190 6 6 0 1.881938 -1.412611 -0.120007 7 6 0 -0.655842 -1.321568 -0.463974 8 6 0 -0.655789 1.321604 -0.463948 9 1 0 1.888771 2.500700 -0.115885 10 1 0 3.982696 1.241526 0.347320 11 1 0 3.982649 -1.241695 0.347274 12 1 0 1.888675 -2.500774 -0.115967 13 1 0 -0.896024 -1.619887 -1.502386 14 1 0 -0.895956 1.619951 -1.502355 15 16 0 -1.693892 0.000033 0.141259 16 8 0 -1.664147 0.000020 1.586129 17 8 0 -2.972081 0.000062 -0.530976 18 1 0 -0.752630 2.257365 0.117837 19 1 0 -0.752717 -2.257335 0.117794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424156 0.000000 3 C 2.440467 1.390117 0.000000 4 C 2.790854 2.408858 1.404080 0.000000 5 C 2.408858 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440467 2.825148 2.431392 1.404080 7 C 1.493827 2.448634 3.746235 4.273597 3.818010 8 C 2.448634 1.493827 2.562602 3.818011 4.273598 9 H 3.432456 2.158443 1.088191 2.166592 3.416089 10 H 3.880201 3.394033 2.158832 1.089501 2.156468 11 H 3.394033 3.880201 3.417020 2.156468 1.089501 12 H 2.158443 3.432456 3.913319 3.416089 2.166592 13 H 2.171210 3.054211 4.338672 4.871127 4.382838 14 H 3.054206 2.171210 3.109828 4.382837 4.871122 15 S 2.547859 2.547858 3.853615 4.807277 4.807279 16 O 3.138597 3.138592 4.181034 4.992713 4.992719 17 O 3.747962 3.747963 5.072085 6.111412 6.111412 18 H 3.339679 2.173432 2.776961 4.121870 4.825606 19 H 2.173432 3.339676 4.523957 4.825600 4.121868 6 7 8 9 10 6 C 0.000000 7 C 2.562601 0.000000 8 C 3.746236 2.643173 0.000000 9 H 3.913319 4.604992 2.825986 0.000000 10 H 3.417020 5.361314 4.709576 2.486886 0.000000 11 H 2.158832 4.709576 5.361315 4.313278 2.483222 12 H 1.088191 2.825986 4.604993 5.001474 4.313278 13 H 3.109824 1.106788 3.128648 5.163014 5.950715 14 H 4.338665 3.128646 1.106788 3.233067 5.231228 15 S 3.853619 1.786193 1.786193 4.376635 5.814415 16 O 4.181046 2.639356 2.639353 4.666205 5.912936 17 O 5.072084 2.667613 2.667616 5.482095 7.119098 18 H 4.523963 3.627208 1.106119 2.662862 4.848495 19 H 2.776962 1.106119 3.627207 5.447106 5.892271 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231227 3.233059 0.000000 14 H 5.950709 5.163004 3.239838 0.000000 15 S 5.814418 4.376641 2.441783 2.441783 0.000000 16 O 5.912946 4.666224 3.571140 3.571138 1.445176 17 O 7.119098 5.482095 2.806757 2.806762 1.444184 18 H 5.892278 5.447113 4.204613 1.746958 2.445827 19 H 4.848493 2.662866 1.746958 4.204611 2.445827 16 17 18 19 16 O 0.000000 17 O 2.488539 0.000000 18 H 2.842947 3.231460 0.000000 19 H 2.842950 3.231458 4.514700 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): 2.4808983 0.7111693 0.6342898 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 342.9653851950 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 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) = -0.948049888008E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 0.000190107 0.000001840 0.000939196 2 6 0.000190119 -0.000001860 0.000939162 3 6 0.000404944 -0.000038971 -0.000145099 4 6 0.000663963 0.000011841 -0.001388705 5 6 0.000663930 -0.000011813 -0.001388592 6 6 0.000404909 0.000038971 -0.000144926 7 6 0.000203567 -0.000136804 0.001432866 8 6 0.000203580 0.000136782 0.001432941 9 1 0.000033508 -0.000003301 -0.000013500 10 1 0.000061830 -0.000004175 -0.000204549 11 1 0.000061828 0.000004178 -0.000204529 12 1 0.000033503 0.000003300 -0.000013474 13 1 0.000035341 -0.000092147 0.000152739 14 1 0.000035341 0.000092150 0.000152751 15 16 -0.000948422 -0.000000004 0.000211142 16 8 -0.003085427 -0.000000075 0.000097603 17 8 0.000794392 0.000000095 -0.002224654 18 1 0.000026495 -0.000041444 0.000184819 19 1 0.000026492 0.000041435 0.000184809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085427 RMS 0.000694106 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004914717 at pt 48 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.47679 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704301 -0.712001 -0.340921 2 6 0 0.704329 0.711980 -0.340901 3 6 0 1.884904 1.412399 -0.121061 4 6 0 3.067456 0.697296 0.126996 5 6 0 3.067430 -0.697422 0.126972 6 6 0 1.884850 -1.412472 -0.121106 7 6 0 -0.654281 -1.322542 -0.453361 8 6 0 -0.654228 1.322578 -0.453334 9 1 0 1.891667 2.500571 -0.117094 10 1 0 3.989248 1.241566 0.329667 11 1 0 3.989201 -1.241735 0.329623 12 1 0 1.891571 -2.500645 -0.117174 13 1 0 -0.893153 -1.628372 -1.490026 14 1 0 -0.893085 1.628436 -1.489994 15 16 0 -1.696393 0.000033 0.141800 16 8 0 -1.681205 0.000020 1.586884 17 8 0 -2.967831 0.000063 -0.543400 18 1 0 -0.750330 2.254651 0.134708 19 1 0 -0.750417 -2.254622 0.134665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423982 0.000000 3 C 2.440336 1.390207 0.000000 4 C 2.790980 2.409049 1.404042 0.000000 5 C 2.409049 2.790980 2.431303 1.394718 0.000000 6 C 1.390207 2.440336 2.824871 2.431303 1.404042 7 C 1.493702 2.449030 3.746704 4.274095 3.818205 8 C 2.449030 1.493703 2.562356 3.818206 4.274096 9 H 3.432282 2.158453 1.088201 2.166532 3.416014 10 H 3.880334 3.394233 2.158843 1.089498 2.156505 11 H 3.394233 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432282 3.913051 3.416014 2.166532 13 H 2.170723 3.057726 4.340271 4.869283 4.378078 14 H 3.057721 2.170722 3.104492 4.378078 4.869279 15 S 2.550165 2.550164 3.858700 4.814629 4.814631 16 O 3.148657 3.148653 4.198693 5.016697 5.016702 17 O 3.746009 3.746010 5.071696 6.112304 6.112304 18 H 3.338143 2.173032 2.778357 4.123216 4.825980 19 H 2.173031 3.338140 4.522981 4.825975 4.123213 6 7 8 9 10 6 C 0.000000 7 C 2.562355 0.000000 8 C 3.746704 2.645120 0.000000 9 H 3.913051 4.605554 2.825298 0.000000 10 H 3.416959 5.361917 4.709727 2.486873 0.000000 11 H 2.158843 4.709726 5.361918 4.313243 2.483301 12 H 1.088201 2.825298 4.605554 5.001216 4.313243 13 H 3.104489 1.106918 3.136865 5.166076 5.948586 14 H 4.340265 3.136863 1.106918 3.224952 5.224750 15 S 3.858703 1.785895 1.785894 4.381084 5.822647 16 O 4.198703 2.639383 2.639380 4.682063 5.939366 17 O 5.071696 2.666440 2.666442 5.481697 7.120711 18 H 4.522986 3.626481 1.106250 2.665339 4.850562 19 H 2.778357 1.106250 3.626480 5.445719 5.892859 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224748 3.224945 0.000000 14 H 5.948580 5.166067 3.256808 0.000000 15 S 5.822650 4.381089 2.441261 2.441261 0.000000 16 O 5.939374 4.682079 3.569323 3.569321 1.445164 17 O 7.120711 5.481696 2.802176 2.802180 1.444318 18 H 5.892866 5.445725 4.211654 1.747050 2.445075 19 H 4.850560 2.665343 1.747050 4.211652 2.445075 16 17 18 19 16 O 0.000000 17 O 2.488678 0.000000 18 H 2.838785 3.234240 0.000000 19 H 2.838788 3.234239 4.509273 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): 2.4834114 0.7095417 0.6327054 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 342.8743456617 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 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) = -0.951561080450E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9972 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 0.000184229 0.000001439 0.000903640 2 6 0.000184241 -0.000001457 0.000903613 3 6 0.000384433 -0.000038146 -0.000144448 4 6 0.000623302 0.000011832 -0.001342149 5 6 0.000623273 -0.000011808 -0.001342051 6 6 0.000384401 0.000038144 -0.000144290 7 6 0.000196494 -0.000132590 0.001396734 8 6 0.000196505 0.000132570 0.001396801 9 1 0.000031776 -0.000003234 -0.000013455 10 1 0.000057153 -0.000004132 -0.000197311 11 1 0.000057151 0.000004135 -0.000197294 12 1 0.000031771 0.000003234 -0.000013432 13 1 0.000033739 -0.000089780 0.000150516 14 1 0.000033740 0.000089782 0.000150527 15 16 -0.000898242 -0.000000002 0.000207494 16 8 -0.002983558 -0.000000059 0.000068301 17 8 0.000807682 0.000000081 -0.002143266 18 1 0.000025956 -0.000041963 0.000180039 19 1 0.000025954 0.000041955 0.000180030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983558 RMS 0.000670918 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005122725 at pt 48 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72109 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705560 -0.711914 -0.334067 2 6 0 0.705588 0.711893 -0.334048 3 6 0 1.887760 1.412261 -0.122191 4 6 0 3.072222 0.697307 0.116786 5 6 0 3.072196 -0.697434 0.116763 6 6 0 1.887705 -1.412334 -0.122235 7 6 0 -0.652721 -1.323516 -0.442666 8 6 0 -0.652668 1.323551 -0.442638 9 1 0 1.894505 2.500443 -0.118338 10 1 0 3.995590 1.241606 0.312058 11 1 0 3.995543 -1.241774 0.312016 12 1 0 1.894408 -2.500517 -0.118416 13 1 0 -0.890334 -1.636946 -1.477486 14 1 0 -0.890266 1.637010 -1.477453 15 16 0 -1.698835 0.000033 0.142349 16 8 0 -1.698258 0.000020 1.587503 17 8 0 -2.963368 0.000063 -0.555783 18 1 0 -0.748005 2.251831 0.151739 19 1 0 -0.748093 -2.251803 0.151695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423807 0.000000 3 C 2.440207 1.390298 0.000000 4 C 2.791105 2.409237 1.404002 0.000000 5 C 2.409237 2.791105 2.431214 1.394741 0.000000 6 C 1.390298 2.440207 2.824596 2.431214 1.404002 7 C 1.493579 2.449427 3.747162 4.274566 3.818369 8 C 2.449427 1.493579 2.562095 3.818370 4.274567 9 H 3.432109 2.158464 1.088210 2.166472 3.415940 10 H 3.880466 3.394432 2.158853 1.089495 2.156542 11 H 3.394432 3.880466 3.416897 2.156542 1.089495 12 H 2.158464 3.432109 3.912786 3.415940 2.166472 13 H 2.170246 3.061284 4.341923 4.867473 4.373323 14 H 3.061280 2.170245 3.099141 4.373323 4.867469 15 S 2.552441 2.552440 3.863681 4.821808 4.821810 16 O 3.158737 3.158734 4.216278 5.040506 5.040510 17 O 3.743942 3.743942 5.071069 6.112843 6.112843 18 H 3.336562 2.172632 2.779779 4.124549 4.826316 19 H 2.172632 3.336560 4.521958 4.826311 4.124547 6 7 8 9 10 6 C 0.000000 7 C 2.562095 0.000000 8 C 3.747163 2.647067 0.000000 9 H 3.912786 4.606106 2.824595 0.000000 10 H 3.416897 5.362486 4.709840 2.486860 0.000000 11 H 2.158853 4.709839 5.362487 4.313207 2.483379 12 H 1.088210 2.824595 4.606107 5.000960 4.313207 13 H 3.099138 1.107046 3.145145 5.169197 5.946494 14 H 4.341917 3.145143 1.107046 3.216778 5.218265 15 S 3.863684 1.785603 1.785602 4.385442 5.830676 16 O 4.216287 2.639409 2.639407 4.697867 5.965585 17 O 5.071069 2.665285 2.665287 5.481075 7.121915 18 H 4.521962 3.625673 1.106380 2.667885 4.852624 19 H 2.779780 1.106380 3.625672 5.444271 5.893399 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218264 3.216771 0.000000 14 H 5.946489 5.169190 3.273956 0.000000 15 S 5.830679 4.385447 2.440745 2.440745 0.000000 16 O 5.965592 4.697882 3.567430 3.567429 1.445155 17 O 7.121915 5.481075 2.797642 2.797646 1.444449 18 H 5.893405 5.444276 4.218675 1.747144 2.444333 19 H 4.852623 2.667889 1.747144 4.218673 2.444333 16 17 18 19 16 O 0.000000 17 O 2.488811 0.000000 18 H 2.834617 3.237110 0.000000 19 H 2.834619 3.237108 4.503634 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): 2.4858326 0.7079542 0.6311609 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 342.7853757023 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 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) = -0.954956452444E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 0.000178275 0.000001083 0.000869071 2 6 0.000178287 -0.000001101 0.000869042 3 6 0.000364553 -0.000037329 -0.000143369 4 6 0.000584287 0.000011870 -0.001296459 5 6 0.000584261 -0.000011849 -0.001296368 6 6 0.000364525 0.000037327 -0.000143230 7 6 0.000189478 -0.000128336 0.001360484 8 6 0.000189489 0.000128314 0.001360548 9 1 0.000030091 -0.000003168 -0.000013359 10 1 0.000052689 -0.000004091 -0.000190242 11 1 0.000052687 0.000004094 -0.000190226 12 1 0.000030087 0.000003168 -0.000013338 13 1 0.000032210 -0.000087352 0.000148236 14 1 0.000032210 0.000087356 0.000148248 15 16 -0.000849987 0.000000001 0.000203408 16 8 -0.002882662 -0.000000047 0.000040215 17 8 0.000818733 0.000000069 -0.002063040 18 1 0.000025395 -0.000042447 0.000175194 19 1 0.000025393 0.000042437 0.000175184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882662 RMS 0.000648132 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005344364 at pt 48 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96538 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706817 -0.711827 -0.327249 2 6 0 0.706845 0.711806 -0.327230 3 6 0 1.890558 1.412125 -0.123350 4 6 0 3.076848 0.697320 0.106584 5 6 0 3.076822 -0.697446 0.106562 6 6 0 1.890503 -1.412198 -0.123392 7 6 0 -0.651163 -1.324488 -0.431891 8 6 0 -0.651110 1.324523 -0.431863 9 1 0 1.897283 2.500317 -0.119614 10 1 0 4.001725 1.241644 0.294493 11 1 0 4.001677 -1.241812 0.294452 12 1 0 1.897186 -2.500390 -0.119690 13 1 0 -0.887567 -1.645605 -1.464765 14 1 0 -0.887498 1.645670 -1.464731 15 16 0 -1.701218 0.000033 0.142904 16 8 0 -1.715302 0.000019 1.587984 17 8 0 -2.958693 0.000064 -0.568123 18 1 0 -0.745657 2.248903 0.168926 19 1 0 -0.745745 -2.248876 0.168880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423633 0.000000 3 C 2.440080 1.390392 0.000000 4 C 2.791228 2.409424 1.403959 0.000000 5 C 2.409423 2.791228 2.431125 1.394765 0.000000 6 C 1.390392 2.440080 2.824323 2.431125 1.403959 7 C 1.493456 2.449822 3.747611 4.275012 3.818505 8 C 2.449822 1.493456 2.561822 3.818505 4.275012 9 H 3.431936 2.158476 1.088219 2.166411 3.415867 10 H 3.880596 3.394628 2.158861 1.089493 2.156579 11 H 3.394628 3.880596 3.416835 2.156579 1.089493 12 H 2.158476 3.431936 3.912522 3.415867 2.166411 13 H 2.169779 3.064885 4.343626 4.865698 4.368575 14 H 3.064881 2.169779 3.093775 4.368575 4.865695 15 S 2.554685 2.554684 3.868559 4.828814 4.828815 16 O 3.168833 3.168829 4.233784 5.064136 5.064140 17 O 3.741760 3.741760 5.070204 6.113031 6.113031 18 H 3.334935 2.172234 2.781232 4.125875 4.826614 19 H 2.172233 3.334933 4.520887 4.826610 4.125873 6 7 8 9 10 6 C 0.000000 7 C 2.561822 0.000000 8 C 3.747612 2.649010 0.000000 9 H 3.912522 4.606649 2.823880 0.000000 10 H 3.416835 5.363024 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363025 4.313171 2.483456 12 H 1.088219 2.823880 4.606650 5.000707 4.313171 13 H 3.093773 1.107173 3.153483 5.172377 5.944440 14 H 4.343620 3.153482 1.107173 3.208546 5.211776 15 S 3.868561 1.785317 1.785317 4.389709 5.838504 16 O 4.233792 2.639433 2.639431 4.713613 5.991589 17 O 5.070204 2.664149 2.664150 5.480230 7.122713 18 H 4.520891 3.624780 1.106510 2.670505 4.854685 19 H 2.781233 1.106510 3.624779 5.442761 5.893893 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211775 3.208540 0.000000 14 H 5.944435 5.172370 3.291274 0.000000 15 S 5.838506 4.389713 2.440235 2.440236 0.000000 16 O 5.991596 4.713626 3.565460 3.565459 1.445149 17 O 7.122713 5.480230 2.793162 2.793165 1.444577 18 H 5.893898 5.442766 4.225669 1.747239 2.443602 19 H 4.854684 2.670508 1.747239 4.225667 2.443602 16 17 18 19 16 O 0.000000 17 O 2.488939 0.000000 18 H 2.830445 3.240069 0.000000 19 H 2.830447 3.240068 4.497779 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): 2.4881641 0.7064065 0.6296560 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 342.6984824362 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 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) = -0.958237948888E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-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 0.000172356 0.000000615 0.000835443 2 6 0.000172365 -0.000000631 0.000835419 3 6 0.000345138 -0.000036519 -0.000141968 4 6 0.000546957 0.000011798 -0.001251582 5 6 0.000546933 -0.000011780 -0.001251500 6 6 0.000345114 0.000036517 -0.000141845 7 6 0.000182521 -0.000124028 0.001324167 8 6 0.000182530 0.000124007 0.001324226 9 1 0.000028456 -0.000003104 -0.000013223 10 1 0.000048428 -0.000004053 -0.000183331 11 1 0.000048427 0.000004055 -0.000183317 12 1 0.000028452 0.000003104 -0.000013205 13 1 0.000030746 -0.000084874 0.000145907 14 1 0.000030747 0.000084876 0.000145918 15 16 -0.000803595 0.000000000 0.000198973 16 8 -0.002782860 -0.000000036 0.000013377 17 8 0.000827651 0.000000060 -0.001984030 18 1 0.000024817 -0.000042894 0.000170290 19 1 0.000024816 0.000042886 0.000170282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782860 RMS 0.000625750 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005581180 at pt 48 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.20968 # 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 0.708070 -0.711740 -0.320463 2 6 0 0.708098 0.711719 -0.320445 3 6 0 1.893297 1.411990 -0.124535 4 6 0 3.081335 0.697333 0.096391 5 6 0 3.081308 -0.697459 0.096369 6 6 0 1.893242 -1.412063 -0.124577 7 6 0 -0.649606 -1.325457 -0.421037 8 6 0 -0.649553 1.325492 -0.421009 9 1 0 1.900000 2.500191 -0.120920 10 1 0 4.007652 1.241681 0.276970 11 1 0 4.007605 -1.241849 0.276930 12 1 0 1.899903 -2.500265 -0.120994 13 1 0 -0.884850 -1.654346 -1.451863 14 1 0 -0.884781 1.654411 -1.451829 15 16 0 -1.703541 0.000033 0.143464 16 8 0 -1.732333 0.000019 1.588325 17 8 0 -2.953806 0.000064 -0.580415 18 1 0 -0.743287 2.245864 0.186263 19 1 0 -0.743374 -2.245837 0.186217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423458 0.000000 3 C 2.439955 1.390488 0.000000 4 C 2.791350 2.409608 1.403914 0.000000 5 C 2.409608 2.791350 2.431037 1.394792 0.000000 6 C 1.390488 2.439955 2.824053 2.431037 1.403914 7 C 1.493335 2.450217 3.748051 4.275433 3.818613 8 C 2.450217 1.493335 2.561536 3.818614 4.275434 9 H 3.431765 2.158489 1.088228 2.166350 3.415797 10 H 3.880725 3.394823 2.158867 1.089490 2.156617 11 H 3.394823 3.880725 3.416772 2.156617 1.089490 12 H 2.158489 3.431765 3.912262 3.415797 2.166350 13 H 2.169324 3.068526 4.345379 4.863959 4.363835 14 H 3.068523 2.169323 3.088397 4.363835 4.863956 15 S 2.556896 2.556896 3.873331 4.835647 4.835648 16 O 3.178937 3.178934 4.251205 5.087584 5.087587 17 O 3.739462 3.739462 5.069099 6.112869 6.112869 18 H 3.333261 2.171837 2.782718 4.127197 4.826878 19 H 2.171836 3.333259 4.519768 4.826875 4.127195 6 7 8 9 10 6 C 0.000000 7 C 2.561536 0.000000 8 C 3.748051 2.650948 0.000000 9 H 3.912262 4.607184 2.823153 0.000000 10 H 3.416772 5.363531 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363532 4.313136 2.483530 12 H 1.088228 2.823153 4.607184 5.000456 4.313136 13 H 3.088395 1.107299 3.161876 5.175614 5.942425 14 H 4.345374 3.161874 1.107299 3.200261 5.205286 15 S 3.873334 1.785038 1.785038 4.393883 5.846131 16 O 4.251212 2.639454 2.639453 4.729294 6.017376 17 O 5.069099 2.663032 2.663034 5.479161 7.123105 18 H 4.519772 3.623799 1.106639 2.673202 4.856751 19 H 2.782718 1.106639 3.623799 5.441190 5.894343 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205285 3.200256 0.000000 14 H 5.942421 5.175608 3.308757 0.000000 15 S 5.846133 4.393886 2.439732 2.439733 0.000000 16 O 6.017381 4.729305 3.563411 3.563410 1.445147 17 O 7.123105 5.479160 2.788740 2.788743 1.444701 18 H 5.894347 5.441194 4.232628 1.747336 2.442884 19 H 4.856750 2.673205 1.747336 4.232626 2.442884 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 2.826271 3.243117 0.000000 19 H 2.826273 3.243116 4.491701 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): 2.4904082 0.7048986 0.6281905 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 342.6136722478 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 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) = -0.961407517065E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 0.000166411 0.000000171 0.000802699 2 6 0.000166419 -0.000000187 0.000802679 3 6 0.000326345 -0.000035719 -0.000140264 4 6 0.000511187 0.000011752 -0.001207519 5 6 0.000511167 -0.000011735 -0.001207447 6 6 0.000326325 0.000035715 -0.000140154 7 6 0.000175637 -0.000119687 0.001287820 8 6 0.000175645 0.000119666 0.001287874 9 1 0.000026870 -0.000003040 -0.000013053 10 1 0.000044365 -0.000004015 -0.000176570 11 1 0.000044364 0.000004017 -0.000176557 12 1 0.000026867 0.000003040 -0.000013036 13 1 0.000029347 -0.000082346 0.000143529 14 1 0.000029348 0.000082348 0.000143540 15 16 -0.000759013 0.000000001 0.000194263 16 8 -0.002684250 -0.000000026 -0.000012173 17 8 0.000834518 0.000000052 -0.001906295 18 1 0.000024224 -0.000043304 0.000165335 19 1 0.000024223 0.000043296 0.000165328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684250 RMS 0.000603775 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005833990 at pt 48 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45397 # 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 0.709320 -0.711653 -0.313711 2 6 0 0.709348 0.711632 -0.313693 3 6 0 1.895977 1.411856 -0.125747 4 6 0 3.085682 0.697347 0.086206 5 6 0 3.085655 -0.697472 0.086184 6 6 0 1.895922 -1.411930 -0.125788 7 6 0 -0.648052 -1.326422 -0.410106 8 6 0 -0.647999 1.326457 -0.410077 9 1 0 1.902656 2.500067 -0.122254 10 1 0 4.013376 1.241718 0.259489 11 1 0 4.013328 -1.241885 0.259450 12 1 0 1.902558 -2.500140 -0.122327 13 1 0 -0.882182 -1.663165 -1.438781 14 1 0 -0.882114 1.663231 -1.438746 15 16 0 -1.705806 0.000033 0.144030 16 8 0 -1.749348 0.000019 1.588522 17 8 0 -2.948708 0.000064 -0.592658 18 1 0 -0.740895 2.242712 0.203748 19 1 0 -0.740983 -2.242686 0.203701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423285 0.000000 3 C 2.439832 1.390585 0.000000 4 C 2.791471 2.409790 1.403868 0.000000 5 C 2.409790 2.791471 2.430950 1.394819 0.000000 6 C 1.390585 2.439832 2.823786 2.430950 1.403868 7 C 1.493215 2.450611 3.748481 4.275831 3.818697 8 C 2.450611 1.493215 2.561240 3.818697 4.275832 9 H 3.431596 2.158502 1.088237 2.166289 3.415727 10 H 3.880851 3.395015 2.158873 1.089488 2.156655 11 H 3.395015 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431596 3.912004 3.415727 2.166289 13 H 2.168879 3.072207 4.347181 4.862257 4.359107 14 H 3.072204 2.168878 3.083009 4.359106 4.862254 15 S 2.559073 2.559072 3.877998 4.842308 4.842309 16 O 3.189046 3.189044 4.268536 5.110844 5.110847 17 O 3.737047 3.737047 5.067754 6.112358 6.112358 18 H 3.331540 2.171441 2.784238 4.128518 4.827110 19 H 2.171440 3.331538 4.518603 4.827107 4.128517 6 7 8 9 10 6 C 0.000000 7 C 2.561240 0.000000 8 C 3.748482 2.652879 0.000000 9 H 3.912004 4.607709 2.822418 0.000000 10 H 3.416708 5.364010 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364011 4.313101 2.483603 12 H 1.088237 2.822418 4.607709 5.000207 4.313101 13 H 3.083007 1.107423 3.170318 5.178906 5.940451 14 H 4.347177 3.170316 1.107423 3.191925 5.198797 15 S 3.878000 1.784766 1.784766 4.397962 5.853559 16 O 4.268542 2.639472 2.639471 4.744905 6.042940 17 O 5.067754 2.661937 2.661938 5.477866 7.123094 18 H 4.518606 3.622727 1.106768 2.675980 4.858826 19 H 2.784239 1.106768 3.622727 5.439556 5.894753 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198796 3.191920 0.000000 14 H 5.940447 5.178901 3.326396 0.000000 15 S 5.853561 4.397965 2.439236 2.439236 0.000000 16 O 6.042945 4.744915 3.561281 3.561281 1.445149 17 O 7.123094 5.477866 2.784383 2.784385 1.444823 18 H 5.894756 5.439560 4.239545 1.747435 2.442177 19 H 4.858825 2.675983 1.747435 4.239544 2.442177 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 2.822100 3.246254 0.000000 19 H 2.822101 3.246254 4.485398 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): 2.4925669 0.7034303 0.6267642 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 342.5309503928 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 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) = -0.964467104819E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000160478 -0.000000282 0.000770809 2 6 0.000160485 0.000000266 0.000770792 3 6 0.000308137 -0.000034927 -0.000138305 4 6 0.000476955 0.000011694 -0.001164252 5 6 0.000476938 -0.000011679 -0.001164190 6 6 0.000308120 0.000034924 -0.000138208 7 6 0.000168833 -0.000115322 0.001251479 8 6 0.000168842 0.000115301 0.001251528 9 1 0.000025335 -0.000002977 -0.000012853 10 1 0.000040494 -0.000003979 -0.000169954 11 1 0.000040493 0.000003981 -0.000169943 12 1 0.000025332 0.000002976 -0.000012839 13 1 0.000028007 -0.000079774 0.000141108 14 1 0.000028008 0.000079775 0.000141117 15 16 -0.000716196 0.000000003 0.000189337 16 8 -0.002586913 -0.000000018 -0.000036409 17 8 0.000839414 0.000000044 -0.001829882 18 1 0.000023620 -0.000043675 0.000160336 19 1 0.000023619 0.000043667 0.000160329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586913 RMS 0.000582207 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006103808 at pt 48 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69827 # 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 0.710564 -0.711567 -0.306991 2 6 0 0.710592 0.711545 -0.306973 3 6 0 1.898596 1.411724 -0.126984 4 6 0 3.089890 0.697361 0.076030 5 6 0 3.089863 -0.697487 0.076009 6 6 0 1.898541 -1.411798 -0.127024 7 6 0 -0.646501 -1.327382 -0.399099 8 6 0 -0.646448 1.327417 -0.399070 9 1 0 1.905248 2.499944 -0.123614 10 1 0 4.018896 1.241753 0.242049 11 1 0 4.018848 -1.241920 0.242011 12 1 0 1.905150 -2.500018 -0.123685 13 1 0 -0.879563 -1.672060 -1.425518 14 1 0 -0.879494 1.672125 -1.425482 15 16 0 -1.708011 0.000033 0.144599 16 8 0 -1.766342 0.000019 1.588575 17 8 0 -2.943400 0.000065 -0.604848 18 1 0 -0.738483 2.239444 0.221376 19 1 0 -0.738571 -2.239419 0.221328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423112 0.000000 3 C 2.439711 1.390683 0.000000 4 C 2.791590 2.409969 1.403820 0.000000 5 C 2.409969 2.791590 2.430863 1.394848 0.000000 6 C 1.390683 2.439711 2.823522 2.430863 1.403820 7 C 1.493096 2.451003 3.748903 4.276207 3.818757 8 C 2.451003 1.493096 2.560935 3.818757 4.276207 9 H 3.431428 2.158516 1.088245 2.166227 3.415659 10 H 3.880975 3.395206 2.158876 1.089485 2.156693 11 H 3.395206 3.880975 3.416644 2.156693 1.089485 12 H 2.158516 3.431428 3.911749 3.415659 2.166227 13 H 2.168445 3.075924 4.349033 4.860592 4.354391 14 H 3.075922 2.168444 3.077612 4.354390 4.860590 15 S 2.561213 2.561213 3.882557 4.848796 4.848797 16 O 3.199155 3.199152 4.285771 5.133914 5.133916 17 O 3.734513 3.734513 5.066168 6.111497 6.111497 18 H 3.329771 2.171047 2.785797 4.129841 4.827311 19 H 2.171047 3.329770 4.517391 4.827308 4.129840 6 7 8 9 10 6 C 0.000000 7 C 2.560935 0.000000 8 C 3.748903 2.654799 0.000000 9 H 3.911749 4.608225 2.821674 0.000000 10 H 3.416644 5.364462 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364463 4.313066 2.483674 12 H 1.088245 2.821674 4.608226 4.999962 4.313066 13 H 3.077610 1.107545 3.178805 5.182253 5.938517 14 H 4.349029 3.178804 1.107545 3.183541 5.192312 15 S 3.882559 1.784501 1.784501 4.401947 5.860788 16 O 4.285776 2.639486 2.639485 4.760441 6.068280 17 O 5.066168 2.660863 2.660864 5.476346 7.122681 18 H 4.517394 3.621560 1.106895 2.678842 4.860913 19 H 2.785797 1.106895 3.621560 5.437860 5.895124 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192312 3.183537 0.000000 14 H 5.938514 5.182248 3.344185 0.000000 15 S 5.860789 4.401950 2.438747 2.438748 0.000000 16 O 6.068284 4.760449 3.559071 3.559070 1.445154 17 O 7.122681 5.476345 2.780094 2.780096 1.444941 18 H 5.895127 5.437864 4.246413 1.747535 2.441484 19 H 4.860912 2.678845 1.747535 4.246412 2.441484 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 2.817934 3.249480 0.000000 19 H 2.817935 3.249480 4.478862 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): 2.4946419 0.7020014 0.6253767 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 342.4503213503 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 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) = -0.967418659185E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000154569 -0.000000742 0.000739744 2 6 0.000154575 0.000000727 0.000739730 3 6 0.000290519 -0.000034146 -0.000136124 4 6 0.000444218 0.000011627 -0.001121773 5 6 0.000444204 -0.000011612 -0.001121717 6 6 0.000290504 0.000034143 -0.000136039 7 6 0.000162118 -0.000110944 0.001215177 8 6 0.000162126 0.000110922 0.001215222 9 1 0.000023851 -0.000002914 -0.000012630 10 1 0.000036808 -0.000003945 -0.000163480 11 1 0.000036808 0.000003946 -0.000163470 12 1 0.000023849 0.000002914 -0.000012617 13 1 0.000026724 -0.000077162 0.000138644 14 1 0.000026726 0.000077162 0.000138653 15 16 -0.000675101 0.000000003 0.000184237 16 8 -0.002490920 -0.000000010 -0.000059319 17 8 0.000842412 0.000000038 -0.001754831 18 1 0.000023006 -0.000044007 0.000155298 19 1 0.000023005 0.000043999 0.000155293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490920 RMS 0.000561047 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006391874 at pt 48 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94257 # 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 0.711802 -0.711481 -0.300303 2 6 0 0.711830 0.711460 -0.300285 3 6 0 1.901154 1.411594 -0.128246 4 6 0 3.093960 0.697376 0.065863 5 6 0 3.093932 -0.697502 0.065843 6 6 0 1.901098 -1.411668 -0.128285 7 6 0 -0.644952 -1.328337 -0.388017 8 6 0 -0.644899 1.328371 -0.387988 9 1 0 1.907777 2.499823 -0.125000 10 1 0 4.024215 1.241788 0.224650 11 1 0 4.024166 -1.241955 0.224613 12 1 0 1.907678 -2.499897 -0.125069 13 1 0 -0.876992 -1.681025 -1.412075 14 1 0 -0.876923 1.681091 -1.412038 15 16 0 -1.710158 0.000033 0.145173 16 8 0 -1.783313 0.000019 1.588481 17 8 0 -2.937881 0.000065 -0.616983 18 1 0 -0.736053 2.236058 0.239143 19 1 0 -0.736141 -2.236033 0.239094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422941 0.000000 3 C 2.439593 1.390783 0.000000 4 C 2.791708 2.410146 1.403771 0.000000 5 C 2.410146 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439593 2.823262 2.430777 1.403771 7 C 1.492979 2.451393 3.749315 4.276562 3.818796 8 C 2.451393 1.492979 2.560621 3.818796 4.276562 9 H 3.431263 2.158531 1.088254 2.166166 3.415593 10 H 3.881097 3.395393 2.158879 1.089483 2.156731 11 H 3.395393 3.881097 3.416579 2.156731 1.089483 12 H 2.158531 3.431263 3.911498 3.415593 2.166166 13 H 2.168022 3.079678 4.350932 4.858966 4.349689 14 H 3.079676 2.168021 3.072208 4.349689 4.858963 15 S 2.563316 2.563316 3.887009 4.855113 4.855114 16 O 3.209258 3.209257 4.302905 5.156788 5.156791 17 O 3.731859 3.731860 5.064340 6.110289 6.110289 18 H 3.327953 2.170656 2.787395 4.131170 4.827483 19 H 2.170656 3.327952 4.516132 4.827481 4.131169 6 7 8 9 10 6 C 0.000000 7 C 2.560621 0.000000 8 C 3.749315 2.656708 0.000000 9 H 3.911498 4.608732 2.820925 0.000000 10 H 3.416579 5.364888 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364889 4.313031 2.483743 12 H 1.088254 2.820925 4.608733 4.999720 4.313031 13 H 3.072207 1.107666 3.187333 5.185653 5.936626 14 H 4.350929 3.187332 1.107666 3.175113 5.185835 15 S 3.887010 1.784242 1.784242 4.405837 5.867819 16 O 4.302910 2.639497 2.639496 4.775896 6.093390 17 O 5.064340 2.659812 2.659813 5.474600 7.121868 18 H 4.516135 3.620296 1.107022 2.681791 4.863016 19 H 2.787396 1.107022 3.620295 5.436102 5.895459 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185835 3.175110 0.000000 14 H 5.936624 5.185648 3.362116 0.000000 15 S 5.867820 4.405839 2.438266 2.438266 0.000000 16 O 6.093394 4.775903 3.556777 3.556777 1.445161 17 O 7.121868 5.474599 2.775878 2.775880 1.445056 18 H 5.895462 5.436105 4.253225 1.747636 2.440803 19 H 4.863016 2.681794 1.747636 4.253224 2.440803 16 17 18 19 16 O 0.000000 17 O 2.489398 0.000000 18 H 2.813777 3.252794 0.000000 19 H 2.813778 3.252793 4.472091 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): 2.4966351 0.7006119 0.6240279 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 342.3717889364 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 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) = -0.970264124103E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 0.000148698 -0.000001207 0.000709485 2 6 0.000148703 0.000001192 0.000709471 3 6 0.000273485 -0.000033376 -0.000133748 4 6 0.000412940 0.000011550 -0.001080074 5 6 0.000412927 -0.000011537 -0.001080028 6 6 0.000273473 0.000033372 -0.000133672 7 6 0.000155497 -0.000106561 0.001178945 8 6 0.000155504 0.000106539 0.001178984 9 1 0.000022419 -0.000002853 -0.000012386 10 1 0.000033303 -0.000003911 -0.000157145 11 1 0.000033303 0.000003913 -0.000157136 12 1 0.000022417 0.000002852 -0.000012375 13 1 0.000025497 -0.000074515 0.000136140 14 1 0.000025498 0.000074515 0.000136149 15 16 -0.000635686 0.000000004 0.000179005 16 8 -0.002396327 -0.000000003 -0.000080895 17 8 0.000843585 0.000000032 -0.001681174 18 1 0.000022384 -0.000044297 0.000150230 19 1 0.000022383 0.000044290 0.000150225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396327 RMS 0.000540295 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006699451 at pt 48 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18686 # 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 0.713033 -0.711396 -0.293646 2 6 0 0.713061 0.711374 -0.293628 3 6 0 1.903649 1.411466 -0.129531 4 6 0 3.097891 0.697392 0.055706 5 6 0 3.097863 -0.697517 0.055686 6 6 0 1.903593 -1.411540 -0.129569 7 6 0 -0.643408 -1.329284 -0.376862 8 6 0 -0.643355 1.329319 -0.376832 9 1 0 1.910241 2.499704 -0.126409 10 1 0 4.029333 1.241822 0.207293 11 1 0 4.029284 -1.241988 0.207257 12 1 0 1.910142 -2.499778 -0.126477 13 1 0 -0.874468 -1.690058 -1.398450 14 1 0 -0.874399 1.690124 -1.398413 15 16 0 -1.712246 0.000033 0.145750 16 8 0 -1.800257 0.000019 1.588240 17 8 0 -2.932154 0.000065 -0.629061 18 1 0 -0.733604 2.232552 0.257044 19 1 0 -0.733692 -2.232528 0.256995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422771 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791823 2.410320 1.403720 0.000000 5 C 2.410320 2.791823 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823006 2.430692 1.403720 7 C 1.492864 2.451780 3.749718 4.276897 3.818814 8 C 2.451780 1.492864 2.560300 3.818814 4.276897 9 H 3.431099 2.158546 1.088262 2.166105 3.415528 10 H 3.881217 3.395579 2.158880 1.089480 2.156770 11 H 3.395579 3.881217 3.416515 2.156770 1.089480 12 H 2.158546 3.431099 3.911250 3.415528 2.166105 13 H 2.167610 3.083466 4.352878 4.857378 4.345005 14 H 3.083464 2.167610 3.066800 4.345005 4.857376 15 S 2.565380 2.565380 3.891351 4.861258 4.861259 16 O 3.219353 3.219352 4.319935 5.179464 5.179466 17 O 3.729084 3.729085 5.062270 6.108732 6.108732 18 H 3.326086 2.170268 2.789036 4.132506 4.827628 19 H 2.170268 3.326085 4.514827 4.827626 4.132506 6 7 8 9 10 6 C 0.000000 7 C 2.560299 0.000000 8 C 3.749718 2.658603 0.000000 9 H 3.911250 4.609230 2.820171 0.000000 10 H 3.416515 5.365290 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365290 4.312997 2.483810 12 H 1.088262 2.820171 4.609230 4.999482 4.312997 13 H 3.066799 1.107785 3.195897 5.189104 5.934779 14 H 4.352875 3.195896 1.107785 3.166644 5.179369 15 S 3.891353 1.783990 1.783990 4.409629 5.874653 16 O 4.319939 2.639503 2.639502 4.791267 6.118268 17 O 5.062269 2.658784 2.658785 5.472626 7.120657 18 H 4.514829 3.618930 1.107147 2.684832 4.865140 19 H 2.789037 1.107147 3.618929 5.434280 5.895760 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179368 3.166641 0.000000 14 H 5.934777 5.189101 3.380182 0.000000 15 S 5.874654 4.409631 2.437792 2.437793 0.000000 16 O 6.118272 4.791273 3.554401 3.554400 1.445172 17 O 7.120656 5.472626 2.771741 2.771742 1.445167 18 H 5.895762 5.434282 4.259974 1.747738 2.440137 19 H 4.865140 2.684833 1.747738 4.259973 2.440137 16 17 18 19 16 O 0.000000 17 O 2.489500 0.000000 18 H 2.809633 3.256194 0.000000 19 H 2.809633 3.256194 4.465080 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): 2.4985483 0.6992616 0.6227175 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 342.2953568958 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 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) = -0.973005438184E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 0.000142886 -0.000001697 0.000680008 2 6 0.000142891 0.000001682 0.000679997 3 6 0.000257010 -0.000032613 -0.000131200 4 6 0.000383096 0.000011438 -0.001039154 5 6 0.000383084 -0.000011424 -0.001039111 6 6 0.000257000 0.000032609 -0.000131135 7 6 0.000148980 -0.000102186 0.001142811 8 6 0.000148986 0.000102163 0.001142845 9 1 0.000021036 -0.000002793 -0.000012124 10 1 0.000029978 -0.000003876 -0.000150945 11 1 0.000029978 0.000003878 -0.000150938 12 1 0.000021034 0.000002793 -0.000012114 13 1 0.000024323 -0.000071836 0.000133600 14 1 0.000024325 0.000071836 0.000133607 15 16 -0.000597950 0.000000004 0.000173657 16 8 -0.002303182 0.000000003 -0.000101133 17 8 0.000843015 0.000000028 -0.001608933 18 1 0.000021754 -0.000044545 0.000145133 19 1 0.000021755 0.000044538 0.000145130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303182 RMS 0.000519949 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007027780 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43116 # 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 0.714256 -0.711312 -0.287021 2 6 0 0.714285 0.711290 -0.287003 3 6 0 1.906080 1.411340 -0.130838 4 6 0 3.101684 0.697408 0.045558 5 6 0 3.101657 -0.697533 0.045539 6 6 0 1.906025 -1.411413 -0.130877 7 6 0 -0.641867 -1.330224 -0.365635 8 6 0 -0.641814 1.330258 -0.365605 9 1 0 1.912639 2.499587 -0.127840 10 1 0 4.034252 1.241855 0.189978 11 1 0 4.034203 -1.242021 0.189943 12 1 0 1.912540 -2.499660 -0.127908 13 1 0 -0.871992 -1.699155 -1.384645 14 1 0 -0.871922 1.699221 -1.384607 15 16 0 -1.714274 0.000033 0.146330 16 8 0 -1.817171 0.000019 1.587848 17 8 0 -2.926218 0.000065 -0.641078 18 1 0 -0.731138 2.228924 0.275075 19 1 0 -0.731226 -2.228900 0.275025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422602 0.000000 3 C 2.439362 1.390983 0.000000 4 C 2.791937 2.410491 1.403668 0.000000 5 C 2.410491 2.791937 2.430609 1.394941 0.000000 6 C 1.390983 2.439362 2.822753 2.430609 1.403668 7 C 1.492751 2.452165 3.750112 4.277213 3.818813 8 C 2.452165 1.492751 2.559972 3.818814 4.277213 9 H 3.430937 2.158562 1.088270 2.166044 3.415465 10 H 3.881335 3.395761 2.158880 1.089478 2.156808 11 H 3.395761 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430937 3.911007 3.415465 2.166044 13 H 2.167209 3.087286 4.354870 4.855831 4.340340 14 H 3.087285 2.167209 3.061390 4.340340 4.855829 15 S 2.567404 2.567404 3.895584 4.867231 4.867232 16 O 3.229435 3.229433 4.336855 5.201937 5.201938 17 O 3.726187 3.726187 5.059956 6.106829 6.106829 18 H 3.324169 2.169883 2.790722 4.133854 4.827748 19 H 2.169882 3.324168 4.513475 4.827746 4.133853 6 7 8 9 10 6 C 0.000000 7 C 2.559972 0.000000 8 C 3.750112 2.660482 0.000000 9 H 3.911007 4.609718 2.819414 0.000000 10 H 3.416450 5.365668 4.709786 2.486793 0.000000 11 H 2.158880 4.709786 5.365668 4.312963 2.483876 12 H 1.088270 2.819414 4.609718 4.999247 4.312963 13 H 3.061389 1.107903 3.204492 5.192606 5.932976 14 H 4.354868 3.204491 1.107903 3.158137 5.172915 15 S 3.895585 1.783745 1.783745 4.413325 5.881291 16 O 4.336858 2.639504 2.639503 4.806548 6.142910 17 O 5.059955 2.657780 2.657781 5.470426 7.119048 18 H 4.513477 3.617459 1.107271 2.687965 4.867288 19 H 2.790723 1.107271 3.617459 5.432395 5.896029 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172915 3.158135 0.000000 14 H 5.932974 5.192603 3.398375 0.000000 15 S 5.881291 4.413327 2.437327 2.437327 0.000000 16 O 6.142913 4.806554 3.551939 3.551939 1.445186 17 O 7.119048 5.470425 2.767686 2.767688 1.445275 18 H 5.896031 5.432397 4.266651 1.747842 2.439485 19 H 4.867287 2.687967 1.747842 4.266650 2.439485 16 17 18 19 16 O 0.000000 17 O 2.489598 0.000000 18 H 2.805504 3.259681 0.000000 19 H 2.805505 3.259681 4.457824 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): 2.5003832 0.6979504 0.6214454 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 342.2210275903 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 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) = -0.975644532363E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000137120 -0.000002168 0.000651305 2 6 0.000137124 0.000002153 0.000651294 3 6 0.000241151 -0.000031867 -0.000128493 4 6 0.000354618 0.000011345 -0.000999009 5 6 0.000354609 -0.000011333 -0.000998972 6 6 0.000241142 0.000031863 -0.000128436 7 6 0.000142564 -0.000097824 0.001106797 8 6 0.000142569 0.000097801 0.001106827 9 1 0.000019706 -0.000002733 -0.000011849 10 1 0.000026817 -0.000003844 -0.000144883 11 1 0.000026817 0.000003846 -0.000144876 12 1 0.000019705 0.000002733 -0.000011840 13 1 0.000023200 -0.000069131 0.000131023 14 1 0.000023202 0.000069129 0.000131029 15 16 -0.000561779 0.000000004 0.000168240 16 8 -0.002211536 0.000000008 -0.000120043 17 8 0.000840731 0.000000023 -0.001538146 18 1 0.000021121 -0.000044749 0.000140018 19 1 0.000021121 0.000044742 0.000140016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211536 RMS 0.000500007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007379027 at pt 48 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67545 # 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 0.715471 -0.711229 -0.280426 2 6 0 0.715499 0.711207 -0.280408 3 6 0 1.908448 1.411216 -0.132168 4 6 0 3.105340 0.697424 0.035421 5 6 0 3.105312 -0.697549 0.035402 6 6 0 1.908392 -1.411289 -0.132206 7 6 0 -0.640331 -1.331154 -0.354338 8 6 0 -0.640278 1.331188 -0.354307 9 1 0 1.914972 2.499471 -0.129294 10 1 0 4.038973 1.241887 0.172704 11 1 0 4.038924 -1.242053 0.172670 12 1 0 1.914872 -2.499545 -0.129360 13 1 0 -0.869561 -1.708311 -1.370660 14 1 0 -0.869491 1.708377 -1.370621 15 16 0 -1.716243 0.000033 0.146912 16 8 0 -1.834051 0.000019 1.587305 17 8 0 -2.920074 0.000065 -0.653033 18 1 0 -0.728656 2.225170 0.293232 19 1 0 -0.728744 -2.225148 0.293181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422435 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792049 2.410659 1.403615 0.000000 5 C 2.410659 2.792049 2.430526 1.394973 0.000000 6 C 1.391084 2.439251 2.822505 2.430526 1.403615 7 C 1.492639 2.452546 3.750497 4.277511 3.818796 8 C 2.452546 1.492639 2.559640 3.818796 4.277511 9 H 3.430778 2.158578 1.088279 2.165983 3.415403 10 H 3.881450 3.395941 2.158879 1.089476 2.156847 11 H 3.395941 3.881450 3.416386 2.156847 1.089476 12 H 2.158578 3.430778 3.910767 3.415403 2.165983 13 H 2.166820 3.091137 4.356907 4.854324 4.335697 14 H 3.091136 2.166820 3.055980 4.335697 4.854322 15 S 2.569386 2.569386 3.899707 4.873033 4.873034 16 O 3.239499 3.239498 4.353661 5.224203 5.224205 17 O 3.723166 3.723166 5.057398 6.104580 6.104580 18 H 3.322202 2.169501 2.792455 4.135215 4.827844 19 H 2.169501 3.322201 4.512078 4.827843 4.135214 6 7 8 9 10 6 C 0.000000 7 C 2.559640 0.000000 8 C 3.750497 2.662342 0.000000 9 H 3.910767 4.610196 2.818655 0.000000 10 H 3.416386 5.366023 4.709683 2.486786 0.000000 11 H 2.158879 4.709683 5.366024 4.312929 2.483939 12 H 1.088279 2.818655 4.610196 4.999016 4.312929 13 H 3.055979 1.108018 3.213113 5.196156 5.931218 14 H 4.356905 3.213113 1.108018 3.149596 5.166478 15 S 3.899707 1.783507 1.783507 4.416923 5.887732 16 O 4.353664 2.639501 2.639500 4.821736 6.167313 17 O 5.057397 2.656801 2.656801 5.467998 7.117043 18 H 4.512079 3.615880 1.107394 2.691196 4.869463 19 H 2.792455 1.107394 3.615880 5.430446 5.896268 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166477 3.149594 0.000000 14 H 5.931216 5.196154 3.416688 0.000000 15 S 5.887733 4.416924 2.436869 2.436870 0.000000 16 O 6.167315 4.821741 3.549393 3.549393 1.445203 17 O 7.117043 5.467997 2.763719 2.763720 1.445379 18 H 5.896270 5.430448 4.273250 1.747946 2.438847 19 H 4.869462 2.691198 1.747946 4.273249 2.438847 16 17 18 19 16 O 0.000000 17 O 2.489691 0.000000 18 H 2.801396 3.263253 0.000000 19 H 2.801397 3.263253 4.450318 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): 2.5021416 0.6966782 0.6202113 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 342.1488039177 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 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) = -0.978183327359E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000131422 -0.000002636 0.000623356 2 6 0.000131425 0.000002622 0.000623347 3 6 0.000225872 -0.000031135 -0.000125642 4 6 0.000327487 0.000011249 -0.000959638 5 6 0.000327479 -0.000011236 -0.000959606 6 6 0.000225866 0.000031131 -0.000125594 7 6 0.000136257 -0.000093488 0.001070929 8 6 0.000136263 0.000093464 0.001070954 9 1 0.000018427 -0.000002675 -0.000011560 10 1 0.000023819 -0.000003812 -0.000138953 11 1 0.000023819 0.000003814 -0.000138948 12 1 0.000018426 0.000002674 -0.000011553 13 1 0.000022127 -0.000066400 0.000128410 14 1 0.000022128 0.000066399 0.000128416 15 16 -0.000527173 0.000000004 0.000162767 16 8 -0.002121423 0.000000012 -0.000137631 17 8 0.000836812 0.000000019 -0.001468827 18 1 0.000020482 -0.000044907 0.000134888 19 1 0.000020483 0.000044901 0.000134885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121423 RMS 0.000480468 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007754573 at pt 48 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.91975 # 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 0.716676 -0.711146 -0.273861 2 6 0 0.716704 0.711124 -0.273843 3 6 0 1.910750 1.411094 -0.133520 4 6 0 3.108858 0.697441 0.025295 5 6 0 3.108831 -0.697566 0.025277 6 6 0 1.910694 -1.411168 -0.133557 7 6 0 -0.638800 -1.332074 -0.342971 8 6 0 -0.638747 1.332107 -0.342940 9 1 0 1.917237 2.499358 -0.130768 10 1 0 4.043498 1.241918 0.155473 11 1 0 4.043449 -1.242084 0.155439 12 1 0 1.917138 -2.499432 -0.130834 13 1 0 -0.867175 -1.717523 -1.356493 14 1 0 -0.867106 1.717588 -1.356454 15 16 0 -1.718154 0.000033 0.147496 16 8 0 -1.850894 0.000019 1.586610 17 8 0 -2.913723 0.000066 -0.664923 18 1 0 -0.726159 2.221291 0.311509 19 1 0 -0.726247 -2.221268 0.311458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439142 1.391185 0.000000 4 C 2.792158 2.410824 1.403562 0.000000 5 C 2.410824 2.792158 2.430445 1.395007 0.000000 6 C 1.391185 2.439142 2.822262 2.430445 1.403562 7 C 1.492529 2.452923 3.750873 4.277791 3.818762 8 C 2.452923 1.492529 2.559303 3.818762 4.277791 9 H 3.430621 2.158594 1.088287 2.165923 3.415343 10 H 3.881563 3.396117 2.158877 1.089474 2.156885 11 H 3.396117 3.881563 3.416322 2.156885 1.089474 12 H 2.158594 3.430621 3.910532 3.415343 2.165923 13 H 2.166442 3.095017 4.358988 4.852858 4.331077 14 H 3.095016 2.166442 3.050572 4.331077 4.852857 15 S 2.571325 2.571325 3.903717 4.878664 4.878664 16 O 3.249542 3.249541 4.370348 5.246260 5.246261 17 O 3.720020 3.720020 5.054595 6.101985 6.101985 18 H 3.320183 2.169123 2.794237 4.136592 4.827919 19 H 2.169123 3.320182 4.510634 4.827917 4.136592 6 7 8 9 10 6 C 0.000000 7 C 2.559303 0.000000 8 C 3.750873 2.664181 0.000000 9 H 3.910532 4.610665 2.817897 0.000000 10 H 3.416322 5.366358 4.709562 2.486780 0.000000 11 H 2.158877 4.709561 5.366358 4.312896 2.484001 12 H 1.088287 2.817897 4.610665 4.998790 4.312896 13 H 3.050572 1.108131 3.221756 5.199754 5.929506 14 H 4.358987 3.221756 1.108131 3.141025 5.160060 15 S 3.903718 1.783275 1.783275 4.420421 5.893978 16 O 4.370351 2.639493 2.639493 4.836827 6.191472 17 O 5.054595 2.655847 2.655847 5.465342 7.114645 18 H 4.510635 3.614191 1.107516 2.694527 4.871668 19 H 2.794237 1.107516 3.614191 5.428433 5.896478 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160059 3.141023 0.000000 14 H 5.929505 5.199751 3.435111 0.000000 15 S 5.893979 4.420423 2.436421 2.436421 0.000000 16 O 6.191474 4.836831 3.546761 3.546760 1.445223 17 O 7.114645 5.465341 2.759844 2.759844 1.445479 18 H 5.896480 5.428435 4.279763 1.748051 2.438225 19 H 4.871667 2.694528 1.748051 4.279762 2.438225 16 17 18 19 16 O 0.000000 17 O 2.489780 0.000000 18 H 2.797313 3.266909 0.000000 19 H 2.797313 3.266909 4.442559 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): 2.5038251 0.6954448 0.6190152 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 342.0786881122 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 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) = -0.980623730782E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 0.000125802 -0.000003109 0.000596150 2 6 0.000125805 0.000003094 0.000596143 3 6 0.000211169 -0.000030417 -0.000122663 4 6 0.000301670 0.000011141 -0.000921036 5 6 0.000301664 -0.000011129 -0.000921011 6 6 0.000211164 0.000030413 -0.000122622 7 6 0.000130063 -0.000089183 0.001035227 8 6 0.000130068 0.000089159 0.001035250 9 1 0.000017199 -0.000002618 -0.000011260 10 1 0.000020981 -0.000003780 -0.000133157 11 1 0.000020981 0.000003782 -0.000133152 12 1 0.000017198 0.000002617 -0.000011254 13 1 0.000021101 -0.000063651 0.000125764 14 1 0.000021103 0.000063649 0.000125770 15 16 -0.000494098 0.000000005 0.000157255 16 8 -0.002032872 0.000000015 -0.000153905 17 8 0.000831322 0.000000016 -0.001400989 18 1 0.000019841 -0.000045020 0.000129747 19 1 0.000019842 0.000045014 0.000129745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032872 RMS 0.000461327 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008156389 at pt 48 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16404 # 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 0.717871 -0.711065 -0.267326 2 6 0 0.717899 0.711043 -0.267308 3 6 0 1.912987 1.410975 -0.134892 4 6 0 3.112240 0.697458 0.015181 5 6 0 3.112212 -0.697583 0.015162 6 6 0 1.912931 -1.411048 -0.134928 7 6 0 -0.637274 -1.332982 -0.331536 8 6 0 -0.637221 1.333015 -0.331505 9 1 0 1.919435 2.499247 -0.132262 10 1 0 4.047827 1.241948 0.138283 11 1 0 4.047778 -1.242113 0.138250 12 1 0 1.919336 -2.499321 -0.132327 13 1 0 -0.864835 -1.726786 -1.342147 14 1 0 -0.864765 1.726851 -1.342107 15 16 0 -1.720005 0.000033 0.148082 16 8 0 -1.867696 0.000019 1.585761 17 8 0 -2.907165 0.000066 -0.676745 18 1 0 -0.723647 2.217282 0.329903 19 1 0 -0.723735 -2.217261 0.329851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422108 0.000000 3 C 2.439036 1.391285 0.000000 4 C 2.792266 2.410985 1.403508 0.000000 5 C 2.410985 2.792266 2.430365 1.395041 0.000000 6 C 1.391285 2.439036 2.822023 2.430365 1.403508 7 C 1.492422 2.453295 3.751240 4.278055 3.818714 8 C 2.453295 1.492422 2.558964 3.818714 4.278055 9 H 3.430467 2.158611 1.088294 2.165864 3.415285 10 H 3.881674 3.396290 2.158874 1.089472 2.156923 11 H 3.396290 3.881674 3.416258 2.156923 1.089472 12 H 2.158611 3.430467 3.910301 3.415285 2.165864 13 H 2.166076 3.098925 4.361112 4.851435 4.326482 14 H 3.098924 2.166076 3.045169 4.326482 4.851433 15 S 2.573220 2.573220 3.907616 4.884123 4.884123 16 O 3.259560 3.259559 4.386913 5.268103 5.268104 17 O 3.716748 3.716748 5.051548 6.099045 6.099045 18 H 3.318113 2.168749 2.796070 4.137988 4.827972 19 H 2.168749 3.318112 4.509144 4.827971 4.137987 6 7 8 9 10 6 C 0.000000 7 C 2.558964 0.000000 8 C 3.751240 2.665998 0.000000 9 H 3.910301 4.611123 2.817141 0.000000 10 H 3.416258 5.366673 4.709424 2.486775 0.000000 11 H 2.158874 4.709424 5.366673 4.312864 2.484061 12 H 1.088294 2.817141 4.611123 4.998567 4.312864 13 H 3.045168 1.108242 3.230416 5.203396 5.927842 14 H 4.361111 3.230416 1.108242 3.132426 5.153664 15 S 3.907617 1.783050 1.783050 4.423821 5.900029 16 O 4.386915 2.639481 2.639481 4.851815 6.215384 17 O 5.051548 2.654918 2.654918 5.462457 7.111854 18 H 4.509145 3.612387 1.107636 2.697960 4.873907 19 H 2.796070 1.107636 3.612387 5.426356 5.896663 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153664 3.132424 0.000000 14 H 5.927840 5.203394 3.453637 0.000000 15 S 5.900029 4.423822 2.435980 2.435981 0.000000 16 O 6.215386 4.851818 3.544042 3.544042 1.445245 17 O 7.111854 5.462457 2.756064 2.756065 1.445576 18 H 5.896664 5.426358 4.286182 1.748157 2.437618 19 H 4.873906 2.697961 1.748157 4.286181 2.437618 16 17 18 19 16 O 0.000000 17 O 2.489865 0.000000 18 H 2.793257 3.270648 0.000000 19 H 2.793257 3.270648 4.434543 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): 2.5054355 0.6942502 0.6178567 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 342.0106821120 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 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) = -0.982967634642E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 0.000120267 -0.000003576 0.000569675 2 6 0.000120269 0.000003561 0.000569669 3 6 0.000197040 -0.000029714 -0.000119567 4 6 0.000277128 0.000011032 -0.000883205 5 6 0.000277123 -0.000011020 -0.000883183 6 6 0.000197037 0.000029710 -0.000119533 7 6 0.000123985 -0.000084920 0.000999712 8 6 0.000123989 0.000084896 0.000999731 9 1 0.000016020 -0.000002562 -0.000010950 10 1 0.000018296 -0.000003749 -0.000127490 11 1 0.000018296 0.000003751 -0.000127487 12 1 0.000016020 0.000002561 -0.000010946 13 1 0.000020122 -0.000060885 0.000123086 14 1 0.000020124 0.000060882 0.000123091 15 16 -0.000462514 0.000000005 0.000151719 16 8 -0.001945911 0.000000018 -0.000168880 17 8 0.000824315 0.000000013 -0.001334642 18 1 0.000019197 -0.000045084 0.000124601 19 1 0.000019198 0.000045078 0.000124600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945911 RMS 0.000442582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008583755 at pt 48 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40834 # 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 0.719054 -0.710985 -0.260820 2 6 0 0.719083 0.710963 -0.260802 3 6 0 1.915157 1.410858 -0.136284 4 6 0 3.115484 0.697475 0.005078 5 6 0 3.115456 -0.697600 0.005060 6 6 0 1.915101 -1.410931 -0.136320 7 6 0 -0.635754 -1.333878 -0.320035 8 6 0 -0.635701 1.333911 -0.320004 9 1 0 1.921565 2.499138 -0.133776 10 1 0 4.051962 1.241977 0.121136 11 1 0 4.051913 -1.242142 0.121103 12 1 0 1.921466 -2.499212 -0.133840 13 1 0 -0.862539 -1.736096 -1.327621 14 1 0 -0.862469 1.736161 -1.327580 15 16 0 -1.721797 0.000033 0.148669 16 8 0 -1.884456 0.000019 1.584757 17 8 0 -2.900402 0.000066 -0.688497 18 1 0 -0.721122 2.213143 0.348407 19 1 0 -0.721210 -2.213122 0.348356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421948 0.000000 3 C 2.438932 1.391385 0.000000 4 C 2.792371 2.411143 1.403454 0.000000 5 C 2.411143 2.792371 2.430286 1.395075 0.000000 6 C 1.391385 2.438932 2.821789 2.430286 1.403454 7 C 1.492316 2.453663 3.751598 4.278303 3.818653 8 C 2.453663 1.492316 2.558623 3.818654 4.278303 9 H 3.430315 2.158627 1.088302 2.165805 3.415228 10 H 3.881781 3.396460 2.158871 1.089469 2.156960 11 H 3.396460 3.881781 3.416194 2.156960 1.089469 12 H 2.158627 3.430315 3.910075 3.415228 2.165805 13 H 2.165722 3.102857 4.363278 4.850054 4.321916 14 H 3.102856 2.165722 3.039772 4.321916 4.850053 15 S 2.575070 2.575070 3.911402 4.889410 4.889411 16 O 3.269548 3.269548 4.403351 5.289728 5.289729 17 O 3.713349 3.713349 5.048255 6.095761 6.095761 18 H 3.315990 2.168380 2.797956 4.139405 4.828006 19 H 2.168380 3.315990 4.507609 4.828005 4.139404 6 7 8 9 10 6 C 0.000000 7 C 2.558623 0.000000 8 C 3.751598 2.667789 0.000000 9 H 3.910075 4.611571 2.816389 0.000000 10 H 3.416194 5.366968 4.709272 2.486770 0.000000 11 H 2.158871 4.709272 5.366968 4.312832 2.484119 12 H 1.088302 2.816389 4.611571 4.998350 4.312832 13 H 3.039772 1.108350 3.239088 5.207083 5.926225 14 H 4.363277 3.239087 1.108350 3.123804 5.147294 15 S 3.911402 1.782832 1.782832 4.427120 5.905886 16 O 4.403353 2.639464 2.639464 4.866697 6.239047 17 O 5.048255 2.654015 2.654016 5.459345 7.108672 18 H 4.507610 3.610465 1.107754 2.701498 4.876182 19 H 2.797956 1.107754 3.610465 5.424215 5.896822 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147293 3.123802 0.000000 14 H 5.926223 5.207081 3.472257 0.000000 15 S 5.905886 4.427121 2.435549 2.435549 0.000000 16 O 6.239048 4.866700 3.541237 3.541236 1.445270 17 O 7.108672 5.459344 2.752385 2.752385 1.445668 18 H 5.896824 5.424216 4.292500 1.748263 2.437028 19 H 4.876182 2.701499 1.748263 4.292500 2.437028 16 17 18 19 16 O 0.000000 17 O 2.489946 0.000000 18 H 2.789233 3.274468 0.000000 19 H 2.789234 3.274468 4.426265 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): 2.5069745 0.6930942 0.6167358 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 341.9447900831 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 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) = -0.985216912410E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 0.000114823 -0.000004031 0.000543924 2 6 0.000114825 0.000004016 0.000543920 3 6 0.000183476 -0.000029027 -0.000116368 4 6 0.000253828 0.000010913 -0.000846143 5 6 0.000253824 -0.000010902 -0.000846124 6 6 0.000183473 0.000029024 -0.000116340 7 6 0.000118048 -0.000080751 0.000964400 8 6 0.000118052 0.000080727 0.000964416 9 1 0.000014895 -0.000002504 -0.000010631 10 1 0.000015761 -0.000003719 -0.000121952 11 1 0.000015761 0.000003721 -0.000121949 12 1 0.000014894 0.000002504 -0.000010627 13 1 0.000019187 -0.000058095 0.000120349 14 1 0.000019189 0.000058093 0.000120353 15 16 -0.000432389 0.000000005 0.000146157 16 8 -0.001860576 0.000000020 -0.000182509 17 8 0.000815832 0.000000010 -0.001269812 18 1 0.000018549 -0.000045098 0.000119467 19 1 0.000018550 0.000045093 0.000119466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860576 RMS 0.000424230 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009036014 at pt 48 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65263 # 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 0.720226 -0.710906 -0.254343 2 6 0 0.720254 0.710884 -0.254325 3 6 0 1.917260 1.410743 -0.137696 4 6 0 3.118591 0.697492 -0.005013 5 6 0 3.118564 -0.697617 -0.005031 6 6 0 1.917203 -1.410817 -0.137732 7 6 0 -0.634240 -1.334760 -0.308469 8 6 0 -0.634186 1.334792 -0.308438 9 1 0 1.923627 2.499031 -0.135307 10 1 0 4.055904 1.242005 0.104030 11 1 0 4.055854 -1.242170 0.103998 12 1 0 1.923527 -2.499105 -0.135371 13 1 0 -0.860286 -1.745448 -1.312916 14 1 0 -0.860216 1.745513 -1.312875 15 16 0 -1.723531 0.000033 0.149258 16 8 0 -1.901168 0.000020 1.583598 17 8 0 -2.893433 0.000066 -0.700177 18 1 0 -0.718585 2.208872 0.367017 19 1 0 -0.718673 -2.208852 0.366965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421790 0.000000 3 C 2.438831 1.391484 0.000000 4 C 2.792474 2.411298 1.403399 0.000000 5 C 2.411298 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438831 2.821560 2.430209 1.403399 7 C 1.492213 2.454026 3.751946 4.278537 3.818581 8 C 2.454026 1.492213 2.558280 3.818581 4.278537 9 H 3.430167 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396626 2.158866 1.089468 2.156997 11 H 3.396626 3.881887 3.416131 2.156997 1.089468 12 H 2.158644 3.430167 3.909854 3.415173 2.165747 13 H 2.165380 3.106813 4.365484 4.848715 4.317379 14 H 3.106812 2.165380 3.034384 4.317379 4.848714 15 S 2.576873 2.576873 3.915073 4.894527 4.894527 16 O 3.279504 3.279504 4.419659 5.311133 5.311134 17 O 3.709822 3.709822 5.044716 6.092134 6.092134 18 H 3.313815 2.168016 2.799897 4.140845 4.828023 19 H 2.168016 3.313815 4.506028 4.828023 4.140845 6 7 8 9 10 6 C 0.000000 7 C 2.558280 0.000000 8 C 3.751946 2.669552 0.000000 9 H 3.909854 4.612008 2.815641 0.000000 10 H 3.416131 5.367245 4.709107 2.486766 0.000000 11 H 2.158866 4.709107 5.367245 4.312801 2.484175 12 H 1.088309 2.815641 4.612008 4.998137 4.312801 13 H 3.034384 1.108456 3.247765 5.210810 5.924655 14 H 4.365483 3.247765 1.108456 3.115162 5.140951 15 S 3.915074 1.782621 1.782621 4.430319 5.911548 16 O 4.419660 2.639443 2.639443 4.881470 6.262456 17 O 5.044716 2.653139 2.653140 5.456003 7.105100 18 H 4.506029 3.608424 1.107871 2.705144 4.878498 19 H 2.799897 1.107871 3.608423 5.422010 5.896960 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140951 3.115161 0.000000 14 H 5.924654 5.210809 3.490961 0.000000 15 S 5.911549 4.430320 2.435127 2.435127 0.000000 16 O 6.262457 4.881472 3.538344 3.538344 1.445298 17 O 7.105100 5.456003 2.748809 2.748810 1.445757 18 H 5.896961 5.422011 4.298709 1.748370 2.436454 19 H 4.878497 2.705145 1.748370 4.298709 2.436454 16 17 18 19 16 O 0.000000 17 O 2.490023 0.000000 18 H 2.785247 3.278367 0.000000 19 H 2.785247 3.278367 4.417724 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): 2.5084437 0.6919767 0.6156523 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 341.8810084007 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 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) = -0.987373415217E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000109485 -0.000004502 0.000518872 2 6 0.000109487 0.000004488 0.000518867 3 6 0.000170475 -0.000028358 -0.000113068 4 6 0.000231737 0.000010792 -0.000809834 5 6 0.000231734 -0.000010781 -0.000809819 6 6 0.000170474 0.000028355 -0.000113043 7 6 0.000112198 -0.000076590 0.000929310 8 6 0.000112202 0.000076567 0.000929323 9 1 0.000013815 -0.000002452 -0.000010306 10 1 0.000013369 -0.000003688 -0.000116543 11 1 0.000013369 0.000003690 -0.000116540 12 1 0.000013815 0.000002451 -0.000010302 13 1 0.000018296 -0.000055309 0.000117606 14 1 0.000018298 0.000055307 0.000117610 15 16 -0.000403676 0.000000005 0.000140621 16 8 -0.001776853 0.000000022 -0.000194935 17 8 0.000805968 0.000000008 -0.001206470 18 1 0.000017902 -0.000045061 0.000114326 19 1 0.000017903 0.000045056 0.000114325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776853 RMS 0.000406261 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009529224 at pt 48 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89693 # 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 0.721385 -0.710829 -0.247895 2 6 0 0.721413 0.710806 -0.247877 3 6 0 1.919294 1.410632 -0.139126 4 6 0 3.121563 0.697510 -0.015091 5 6 0 3.121535 -0.697635 -0.015109 6 6 0 1.919238 -1.410705 -0.139162 7 6 0 -0.632732 -1.335626 -0.296841 8 6 0 -0.632678 1.335659 -0.296809 9 1 0 1.925619 2.498928 -0.136857 10 1 0 4.059654 1.242033 0.086967 11 1 0 4.059604 -1.242197 0.086935 12 1 0 1.925519 -2.499001 -0.136920 13 1 0 -0.858077 -1.754838 -1.298032 14 1 0 -0.858006 1.754903 -1.297991 15 16 0 -1.725205 0.000033 0.149847 16 8 0 -1.917831 0.000020 1.582281 17 8 0 -2.886261 0.000066 -0.711782 18 1 0 -0.716037 2.204467 0.385727 19 1 0 -0.716124 -2.204447 0.385675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421636 0.000000 3 C 2.438732 1.391582 0.000000 4 C 2.792574 2.411448 1.403345 0.000000 5 C 2.411448 2.792574 2.430134 1.395145 0.000000 6 C 1.391582 2.438732 2.821337 2.430134 1.403345 7 C 1.492112 2.454382 3.752285 4.278756 3.818498 8 C 2.454382 1.492112 2.557939 3.818498 4.278756 9 H 3.430022 2.158660 1.088317 2.165690 3.415120 10 H 3.881989 3.396788 2.158861 1.089466 2.157034 11 H 3.396788 3.881989 3.416069 2.157034 1.089466 12 H 2.158660 3.430022 3.909639 3.415120 2.165690 13 H 2.165050 3.110790 4.367729 4.847420 4.312874 14 H 3.110790 2.165050 3.029008 4.312874 4.847419 15 S 2.578628 2.578628 3.918631 4.899472 4.899473 16 O 3.289423 3.289423 4.435831 5.332314 5.332315 17 O 3.706166 3.706166 5.040931 6.088165 6.088164 18 H 3.311587 2.167657 2.801895 4.142311 4.828024 19 H 2.167657 3.311587 4.504403 4.828024 4.142311 6 7 8 9 10 6 C 0.000000 7 C 2.557939 0.000000 8 C 3.752285 2.671285 0.000000 9 H 3.909639 4.612435 2.814900 0.000000 10 H 3.416069 5.367505 4.708931 2.486762 0.000000 11 H 2.158861 4.708931 5.367505 4.312771 2.484230 12 H 1.088317 2.814900 4.612435 4.997929 4.312771 13 H 3.029007 1.108559 3.256443 5.214577 5.923135 14 H 4.367728 3.256443 1.108559 3.106505 5.134639 15 S 3.918631 1.782417 1.782417 4.433417 5.917018 16 O 4.435832 2.639418 2.639418 4.896129 6.285609 17 O 5.040931 2.652290 2.652290 5.452434 7.101141 18 H 4.504404 3.606259 1.107986 2.708901 4.880856 19 H 2.801895 1.107986 3.606258 5.419740 5.897076 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134639 3.106504 0.000000 14 H 5.923134 5.214576 3.509741 0.000000 15 S 5.917018 4.433417 2.434715 2.434715 0.000000 16 O 6.285610 4.896131 3.535365 3.535365 1.445328 17 O 7.101141 5.452433 2.745343 2.745343 1.445841 18 H 5.897077 5.419741 4.304802 1.748476 2.435896 19 H 4.880856 2.708902 1.748476 4.304802 2.435896 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.781302 3.282344 0.000000 19 H 2.781302 3.282344 4.408915 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): 2.5098449 0.6908975 0.6146061 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 341.8193406744 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 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) = -0.989438962256E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000104251 -0.000004959 0.000494507 2 6 0.000104253 0.000004945 0.000494503 3 6 0.000158027 -0.000027706 -0.000109677 4 6 0.000210818 0.000010668 -0.000774280 5 6 0.000210815 -0.000010657 -0.000774268 6 6 0.000158027 0.000027704 -0.000109657 7 6 0.000106480 -0.000072501 0.000894454 8 6 0.000106483 0.000072478 0.000894466 9 1 0.000012784 -0.000002400 -0.000009973 10 1 0.000011116 -0.000003659 -0.000111260 11 1 0.000011116 0.000003661 -0.000111258 12 1 0.000012784 0.000002399 -0.000009970 13 1 0.000017448 -0.000052516 0.000114834 14 1 0.000017450 0.000052513 0.000114838 15 16 -0.000376337 0.000000005 0.000135102 16 8 -0.001694771 0.000000024 -0.000206114 17 8 0.000794748 0.000000005 -0.001144634 18 1 0.000017254 -0.000044974 0.000109193 19 1 0.000017255 0.000044970 0.000109193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694771 RMS 0.000388673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010059352 at pt 48 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.14122 # 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 0.722530 -0.710754 -0.241474 2 6 0 0.722559 0.710730 -0.241456 3 6 0 1.921260 1.410523 -0.140574 4 6 0 3.124398 0.697528 -0.025156 5 6 0 3.124370 -0.697652 -0.025174 6 6 0 1.921204 -1.410596 -0.140610 7 6 0 -0.631230 -1.336477 -0.285150 8 6 0 -0.631177 1.336509 -0.285119 9 1 0 1.927541 2.498826 -0.138422 10 1 0 4.063212 1.242059 0.069946 11 1 0 4.063163 -1.242223 0.069914 12 1 0 1.927441 -2.498900 -0.138485 13 1 0 -0.855909 -1.764261 -1.282971 14 1 0 -0.855838 1.764326 -1.282930 15 16 0 -1.726819 0.000033 0.150436 16 8 0 -1.934440 0.000020 1.580806 17 8 0 -2.878885 0.000066 -0.723311 18 1 0 -0.713478 2.199927 0.404532 19 1 0 -0.713566 -2.199908 0.404480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792672 2.411595 1.403290 0.000000 5 C 2.411595 2.792672 2.430060 1.395180 0.000000 6 C 1.391680 2.438636 2.821119 2.430060 1.403290 7 C 1.492014 2.454732 3.752615 4.278962 3.818405 8 C 2.454732 1.492014 2.557598 3.818405 4.278962 9 H 3.429880 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396947 2.158855 1.089464 2.157070 11 H 3.396947 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429880 3.909428 3.415069 2.165634 13 H 2.164732 3.114787 4.370011 4.846168 4.308402 14 H 3.114786 2.164732 3.023645 4.308402 4.846168 15 S 2.580334 2.580334 3.922073 4.904247 4.904247 16 O 3.299302 3.299302 4.451864 5.353268 5.353268 17 O 3.702381 3.702381 5.036900 6.083854 6.083854 18 H 3.309306 2.167304 2.803952 4.143806 4.828011 19 H 2.167304 3.309305 4.502733 4.828010 4.143805 6 7 8 9 10 6 C 0.000000 7 C 2.557598 0.000000 8 C 3.752615 2.672986 0.000000 9 H 3.909428 4.612851 2.814168 0.000000 10 H 3.416008 5.367749 4.708745 2.486759 0.000000 11 H 2.158855 4.708745 5.367749 4.312741 2.484282 12 H 1.088324 2.814168 4.612851 4.997726 4.312741 13 H 3.023645 1.108660 3.265117 5.218381 5.921664 14 H 4.370010 3.265117 1.108660 3.097836 5.128362 15 S 3.922073 1.782220 1.782220 4.436413 5.922295 16 O 4.451865 2.639389 2.639389 4.910670 6.308502 17 O 5.036900 2.651468 2.651468 5.448636 7.096796 18 H 4.502733 3.603967 1.108098 2.712770 4.883260 19 H 2.803952 1.108098 3.603967 5.417406 5.897173 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128361 3.097835 0.000000 14 H 5.921663 5.218380 3.528587 0.000000 15 S 5.922295 4.436413 2.434312 2.434312 0.000000 16 O 6.308502 4.910672 3.532299 3.532299 1.445360 17 O 7.096796 5.448635 2.741988 2.741989 1.445921 18 H 5.897174 5.417407 4.310770 1.748583 2.435356 19 H 4.883260 2.712771 1.748583 4.310770 2.435356 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.777402 3.286397 0.000000 19 H 2.777402 3.286397 4.399835 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): 2.5111796 0.6898566 0.6135969 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 341.7597875458 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 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) = -0.991415361914E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 0.000099133 -0.000005413 0.000470817 2 6 0.000099134 0.000005399 0.000470815 3 6 0.000146125 -0.000027072 -0.000106206 4 6 0.000191039 0.000010539 -0.000739472 5 6 0.000191037 -0.000010528 -0.000739462 6 6 0.000146124 0.000027070 -0.000106190 7 6 0.000100885 -0.000068486 0.000859845 8 6 0.000100888 0.000068463 0.000859855 9 1 0.000011800 -0.000002349 -0.000009635 10 1 0.000008997 -0.000003631 -0.000106100 11 1 0.000008997 0.000003633 -0.000106098 12 1 0.000011799 0.000002349 -0.000009633 13 1 0.000016641 -0.000049721 0.000112034 14 1 0.000016643 0.000049718 0.000112036 15 16 -0.000350352 0.000000004 0.000129620 16 8 -0.001614335 0.000000025 -0.000216074 17 8 0.000782234 0.000000004 -0.001084298 18 1 0.000016606 -0.000044835 0.000104073 19 1 0.000016607 0.000044831 0.000104074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614335 RMS 0.000371459 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010630030 at pt 48 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.38552 # 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 0.723661 -0.710679 -0.235080 2 6 0 0.723690 0.710656 -0.235063 3 6 0 1.923157 1.410417 -0.142040 4 6 0 3.127097 0.697545 -0.035208 5 6 0 3.127069 -0.697669 -0.035226 6 6 0 1.923101 -1.410490 -0.142076 7 6 0 -0.629736 -1.337310 -0.273400 8 6 0 -0.629682 1.337342 -0.273368 9 1 0 1.929393 2.498728 -0.140004 10 1 0 4.066581 1.242084 0.052967 11 1 0 4.066531 -1.242248 0.052936 12 1 0 1.929294 -2.498801 -0.140066 13 1 0 -0.853783 -1.773712 -1.267734 14 1 0 -0.853712 1.773777 -1.267692 15 16 0 -1.728375 0.000033 0.151026 16 8 0 -1.950994 0.000020 1.579173 17 8 0 -2.871307 0.000066 -0.734760 18 1 0 -0.710910 2.195250 0.423426 19 1 0 -0.710998 -2.195232 0.423374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421336 0.000000 3 C 2.438544 1.391776 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395215 0.000000 6 C 1.391776 2.438544 2.820907 2.429988 1.403236 7 C 1.491918 2.455076 3.752935 4.279155 3.818305 8 C 2.455076 1.491918 2.557259 3.818305 4.279155 9 H 3.429741 2.158693 1.088331 2.165579 3.415020 10 H 3.882186 3.397101 2.158849 1.089462 2.157106 11 H 3.397101 3.882186 3.415948 2.157106 1.089462 12 H 2.158693 3.429741 3.909223 3.415020 2.165579 13 H 2.164427 3.118801 4.372329 4.844960 4.303967 14 H 3.118800 2.164427 3.018298 4.303967 4.844960 15 S 2.581990 2.581990 3.925399 4.908851 4.908851 16 O 3.309137 3.309137 4.467755 5.373991 5.373991 17 O 3.698464 3.698464 5.032623 6.079202 6.079202 18 H 3.306970 2.166957 2.806069 4.145331 4.827984 19 H 2.166957 3.306970 4.501018 4.827984 4.145330 6 7 8 9 10 6 C 0.000000 7 C 2.557259 0.000000 8 C 3.752935 2.674652 0.000000 9 H 3.909223 4.613255 2.813445 0.000000 10 H 3.415948 5.367977 4.708551 2.486757 0.000000 11 H 2.158849 4.708551 5.367977 4.312712 2.484333 12 H 1.088331 2.813445 4.613255 4.997529 4.312712 13 H 3.018297 1.108758 3.273781 5.222221 5.920242 14 H 4.372328 3.273781 1.108758 3.089160 5.122120 15 S 3.925399 1.782030 1.782030 4.439307 5.927379 16 O 4.467756 2.639356 2.639356 4.925090 6.331132 17 O 5.032622 2.650673 2.650673 5.444609 7.092067 18 H 4.501019 3.601547 1.108209 2.716754 4.885712 19 H 2.806070 1.108209 3.601546 5.415008 5.897253 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122120 3.089159 0.000000 14 H 5.920241 5.222220 3.547489 0.000000 15 S 5.927379 4.439307 2.433919 2.433919 0.000000 16 O 6.331133 4.925091 3.529147 3.529147 1.445394 17 O 7.092067 5.444609 2.738750 2.738751 1.445998 18 H 5.897254 5.415009 4.316607 1.748688 2.434834 19 H 4.885712 2.716755 1.748688 4.316607 2.434834 16 17 18 19 16 O 0.000000 17 O 2.490233 0.000000 18 H 2.773552 3.290523 0.000000 19 H 2.773553 3.290523 4.390482 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): 2.5124497 0.6888538 0.6126247 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 341.7023491850 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 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) = -0.993304383402E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 0.000094143 -0.000005881 0.000447788 2 6 0.000094144 0.000005869 0.000447783 3 6 0.000134741 -0.000026457 -0.000102662 4 6 0.000172376 0.000010386 -0.000705391 5 6 0.000172375 -0.000010376 -0.000705390 6 6 0.000134741 0.000026454 -0.000102657 7 6 0.000095406 -0.000064541 0.000825499 8 6 0.000095409 0.000064519 0.000825505 9 1 0.000010862 -0.000002300 -0.000009290 10 1 0.000007006 -0.000003603 -0.000101062 11 1 0.000007007 0.000003605 -0.000101064 12 1 0.000010863 0.000002300 -0.000009292 13 1 0.000015873 -0.000046930 0.000109205 14 1 0.000015876 0.000046925 0.000109206 15 16 -0.000325686 0.000000003 0.000124175 16 8 -0.001535546 0.000000030 -0.000224852 17 8 0.000768492 -0.000000002 -0.001025440 18 1 0.000015957 -0.000044642 0.000098969 19 1 0.000015960 0.000044639 0.000098971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535546 RMS 0.000354612 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011246876 at pt 48 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.62981 # 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 0.724778 -0.710607 -0.228713 2 6 0 0.724806 0.710584 -0.228696 3 6 0 1.924984 1.410314 -0.143523 4 6 0 3.129661 0.697563 -0.045247 5 6 0 3.129633 -0.697687 -0.045265 6 6 0 1.924927 -1.410387 -0.143558 7 6 0 -0.628249 -1.338124 -0.261592 8 6 0 -0.628195 1.338156 -0.261560 9 1 0 1.931175 2.498632 -0.141600 10 1 0 4.069760 1.242109 0.036030 11 1 0 4.069711 -1.242273 0.035998 12 1 0 1.931075 -2.498706 -0.141663 13 1 0 -0.851697 -1.783187 -1.252321 14 1 0 -0.851626 1.783251 -1.252279 15 16 0 -1.729872 0.000033 0.151615 16 8 0 -1.967488 0.000021 1.577380 17 8 0 -2.863528 0.000066 -0.746128 18 1 0 -0.708335 2.190436 0.442404 19 1 0 -0.708422 -2.190418 0.442352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421191 0.000000 3 C 2.438454 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429918 1.395249 0.000000 6 C 1.391870 2.438454 2.820701 2.429918 1.403182 7 C 1.491824 2.455411 3.753245 4.279335 3.818198 8 C 2.455411 1.491824 2.556924 3.818198 4.279336 9 H 3.429606 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397251 2.158842 1.089460 2.157140 11 H 3.397251 3.882280 3.415889 2.157140 1.089460 12 H 2.158709 3.429606 3.909024 3.414972 2.165526 13 H 2.164134 3.122830 4.374682 4.843796 4.299568 14 H 3.122829 2.164134 3.012969 4.299568 4.843796 15 S 2.583595 2.583595 3.928609 4.913284 4.913284 16 O 3.318925 3.318924 4.483499 5.394480 5.394480 17 O 3.694416 3.694416 5.028098 6.074212 6.074212 18 H 3.304581 2.166617 2.808249 4.146888 4.827946 19 H 2.166617 3.304581 4.499260 4.827946 4.146888 6 7 8 9 10 6 C 0.000000 7 C 2.556924 0.000000 8 C 3.753245 2.676280 0.000000 9 H 3.909024 4.613648 2.812733 0.000000 10 H 3.415889 5.368191 4.708351 2.486755 0.000000 11 H 2.158842 4.708351 5.368191 4.312684 2.484381 12 H 1.088337 2.812733 4.613648 4.997337 4.312684 13 H 3.012968 1.108852 3.282429 5.226093 5.918869 14 H 4.374681 3.282429 1.108852 3.080480 5.115918 15 S 3.928609 1.781847 1.781847 4.442098 5.932272 16 O 4.483500 2.639321 2.639320 4.939385 6.353496 17 O 5.028098 2.649906 2.649906 5.440355 7.086955 18 H 4.499260 3.598994 1.108318 2.720855 4.888216 19 H 2.808249 1.108318 3.598994 5.412546 5.897318 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115918 3.080479 0.000000 14 H 5.918868 5.226092 3.566438 0.000000 15 S 5.932272 4.442098 2.433536 2.433536 0.000000 16 O 6.353497 4.939386 3.525908 3.525908 1.445430 17 O 7.086955 5.440354 2.735633 2.735633 1.446070 18 H 5.897319 5.412547 4.322305 1.748794 2.434330 19 H 4.888216 2.720856 1.748794 4.322305 2.434330 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.769758 3.294721 0.000000 19 H 2.769758 3.294721 4.380853 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): 2.5136567 0.6878890 0.6116893 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 341.6470262018 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 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) = -0.995107762271E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 0.000089254 -0.000006290 0.000425386 2 6 0.000089254 0.000006275 0.000425390 3 6 0.000123943 -0.000025863 -0.000099049 4 6 0.000154758 0.000010285 -0.000672054 5 6 0.000154756 -0.000010274 -0.000672042 6 6 0.000123943 0.000025861 -0.000099039 7 6 0.000090062 -0.000060700 0.000791424 8 6 0.000090064 0.000060677 0.000791429 9 1 0.000009970 -0.000002253 -0.000008946 10 1 0.000005142 -0.000003575 -0.000096146 11 1 0.000005142 0.000003578 -0.000096142 12 1 0.000009969 0.000002252 -0.000008941 13 1 0.000015143 -0.000044137 0.000106342 14 1 0.000015143 0.000044138 0.000106345 15 16 -0.000302330 0.000000005 0.000118756 16 8 -0.001458404 0.000000024 -0.000232432 17 8 0.000753568 0.000000001 -0.000968062 18 1 0.000015311 -0.000044395 0.000093891 19 1 0.000015312 0.000044390 0.000093888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458404 RMS 0.000338125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011911027 at pt 48 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.87410 # 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 0.725879 -0.710537 -0.222372 2 6 0 0.725907 0.710513 -0.222355 3 6 0 1.926739 1.410214 -0.145021 4 6 0 3.132089 0.697580 -0.055272 5 6 0 3.132062 -0.697704 -0.055289 6 6 0 1.926683 -1.410287 -0.145056 7 6 0 -0.626769 -1.338919 -0.249728 8 6 0 -0.626716 1.338950 -0.249695 9 1 0 1.932885 2.498539 -0.143211 10 1 0 4.072752 1.242132 0.019134 11 1 0 4.072703 -1.242296 0.019102 12 1 0 1.932785 -2.498613 -0.143273 13 1 0 -0.849652 -1.792680 -1.236734 14 1 0 -0.849580 1.792744 -1.236691 15 16 0 -1.731309 0.000033 0.152203 16 8 0 -1.983920 0.000021 1.575427 17 8 0 -2.855549 0.000066 -0.757412 18 1 0 -0.705752 2.185482 0.461459 19 1 0 -0.705839 -2.185465 0.461407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.438367 1.391963 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391963 2.438367 2.820501 2.429850 1.403129 7 C 1.491734 2.455739 3.753545 4.279505 3.818085 8 C 2.455739 1.491734 2.556593 3.818085 4.279505 9 H 3.429474 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397397 2.158835 1.089459 2.157175 11 H 3.397397 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908831 3.414926 2.165474 13 H 2.163853 3.126872 4.377067 4.842676 4.295210 14 H 3.126872 2.163853 3.007661 4.295210 4.842676 15 S 2.585148 2.585148 3.931701 4.917547 4.917547 16 O 3.328661 3.328661 4.499094 5.414732 5.414732 17 O 3.690237 3.690237 5.023328 6.068883 6.068883 18 H 3.302138 2.166283 2.810493 4.148481 4.827899 19 H 2.166283 3.302138 4.497458 4.827898 4.148480 6 7 8 9 10 6 C 0.000000 7 C 2.556593 0.000000 8 C 3.753545 2.677870 0.000000 9 H 3.908831 4.614029 2.812035 0.000000 10 H 3.415831 5.368391 4.708146 2.486754 0.000000 11 H 2.158835 4.708146 5.368391 4.312657 2.484428 12 H 1.088344 2.812035 4.614029 4.997151 4.312657 13 H 3.007660 1.108944 3.291057 5.229996 5.917546 14 H 4.377066 3.291057 1.108944 3.071800 5.109758 15 S 3.931701 1.781671 1.781671 4.444786 5.936973 16 O 4.499094 2.639282 2.639282 4.953551 6.375592 17 O 5.023327 2.649167 2.649167 5.435872 7.081462 18 H 4.497458 3.596308 1.108424 2.725075 4.890773 19 H 2.810493 1.108424 3.596308 5.410020 5.897369 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109758 3.071800 0.000000 14 H 5.917546 5.229996 3.585424 0.000000 15 S 5.936973 4.444786 2.433164 2.433164 0.000000 16 O 6.375592 4.953552 3.522583 3.522583 1.445468 17 O 7.081462 5.435872 2.732638 2.732638 1.446138 18 H 5.897370 5.410021 4.327856 1.748898 2.433844 19 H 4.890773 2.725076 1.748898 4.327856 2.433844 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.766022 3.298987 0.000000 19 H 2.766023 3.298987 4.370947 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): 2.5148022 0.6869620 0.6107906 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 341.5938186087 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 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) = -0.996827197857E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 0.000084486 -0.000006686 0.000403604 2 6 0.000084487 0.000006675 0.000403602 3 6 0.000113658 -0.000025289 -0.000095377 4 6 0.000138174 0.000010181 -0.000639417 5 6 0.000138172 -0.000010171 -0.000639413 6 6 0.000113659 0.000025288 -0.000095364 7 6 0.000084839 -0.000056955 0.000757626 8 6 0.000084842 0.000056936 0.000757635 9 1 0.000009124 -0.000002207 -0.000008595 10 1 0.000003397 -0.000003549 -0.000091343 11 1 0.000003398 0.000003551 -0.000091343 12 1 0.000009124 0.000002206 -0.000008594 13 1 0.000014471 -0.000041355 0.000103454 14 1 0.000014473 0.000041351 0.000103457 15 16 -0.000280220 0.000000003 0.000113364 16 8 -0.001382909 0.000000023 -0.000238807 17 8 0.000737491 0.000000001 -0.000912162 18 1 0.000014666 -0.000044091 0.000088835 19 1 0.000014668 0.000044088 0.000088837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382909 RMS 0.000321990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012628180 at pt 48 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.11840 # 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 0.726963 -0.710468 -0.216056 2 6 0 0.726992 0.710444 -0.216038 3 6 0 1.928424 1.410117 -0.146534 4 6 0 3.134383 0.697597 -0.065283 5 6 0 3.134355 -0.697721 -0.065301 6 6 0 1.928368 -1.410191 -0.146569 7 6 0 -0.625298 -1.339693 -0.237808 8 6 0 -0.625244 1.339724 -0.237776 9 1 0 1.934524 2.498449 -0.144835 10 1 0 4.075557 1.242155 0.002278 11 1 0 4.075508 -1.242318 0.002247 12 1 0 1.934424 -2.498523 -0.144897 13 1 0 -0.847645 -1.802186 -1.220975 14 1 0 -0.847573 1.802249 -1.220931 15 16 0 -1.732688 0.000033 0.152791 16 8 0 -2.000287 0.000021 1.573314 17 8 0 -2.847371 0.000066 -0.768610 18 1 0 -0.703164 2.180389 0.480586 19 1 0 -0.703251 -2.180372 0.480533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438283 1.392053 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392053 2.438283 2.820308 2.429784 1.403076 7 C 1.491646 2.456059 3.753836 4.279663 3.817968 8 C 2.456059 1.491646 2.556267 3.817968 4.279663 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908644 3.414882 2.165423 13 H 2.163586 3.130925 4.379483 4.841600 4.290892 14 H 3.130925 2.163585 3.002375 4.290891 4.841599 15 S 2.586647 2.586647 3.934676 4.921639 4.921639 16 O 3.338342 3.338342 4.514534 5.434744 5.434744 17 O 3.685925 3.685925 5.018310 6.063217 6.063217 18 H 3.299641 2.165957 2.812802 4.150110 4.827842 19 H 2.165957 3.299640 4.495613 4.827842 4.150110 6 7 8 9 10 6 C 0.000000 7 C 2.556267 0.000000 8 C 3.753836 2.679417 0.000000 9 H 3.908644 4.614397 2.811351 0.000000 10 H 3.415774 5.368577 4.707938 2.486753 0.000000 11 H 2.158828 4.707938 5.368577 4.312630 2.484473 12 H 1.088350 2.811351 4.614397 4.996971 4.312630 13 H 3.002375 1.109033 3.299658 5.233928 5.916272 14 H 4.379483 3.299658 1.109033 3.063125 5.103641 15 S 3.934676 1.781501 1.781501 4.447370 5.941484 16 O 4.514534 2.639241 2.639241 4.967586 6.397416 17 O 5.018310 2.648455 2.648455 5.431162 7.075591 18 H 4.495614 3.593485 1.108527 2.729416 4.893387 19 H 2.812802 1.108527 3.593485 5.407431 5.897409 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103641 3.063125 0.000000 14 H 5.916272 5.233927 3.604436 0.000000 15 S 5.941484 4.447371 2.432802 2.432802 0.000000 16 O 6.397416 4.967586 3.519174 3.519174 1.445508 17 O 7.075591 5.431162 2.729771 2.729771 1.446201 18 H 5.897409 5.407431 4.333254 1.749001 2.433376 19 H 4.893387 2.729416 1.749001 4.333254 2.433376 16 17 18 19 16 O 0.000000 17 O 2.490413 0.000000 18 H 2.762351 3.303319 0.000000 19 H 2.762351 3.303319 4.360761 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): 2.5158880 0.6860729 0.6099285 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 341.5427266826 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 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) = -0.998464350061E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 0.000079892 -0.000007155 0.000382439 2 6 0.000079892 0.000007143 0.000382437 3 6 0.000103816 -0.000024735 -0.000091656 4 6 0.000122640 0.000010007 -0.000607469 5 6 0.000122639 -0.000009997 -0.000607469 6 6 0.000103818 0.000024733 -0.000091657 7 6 0.000079731 -0.000053283 0.000724118 8 6 0.000079733 0.000053263 0.000724122 9 1 0.000008322 -0.000002163 -0.000008242 10 1 0.000001768 -0.000003523 -0.000086657 11 1 0.000001769 0.000003525 -0.000086658 12 1 0.000008322 0.000002163 -0.000008243 13 1 0.000013813 -0.000038590 0.000100539 14 1 0.000013816 0.000038587 0.000100540 15 16 -0.000259268 0.000000003 0.000108026 16 8 -0.001309054 0.000000029 -0.000244072 17 8 0.000720304 -0.000000005 -0.000857713 18 1 0.000014023 -0.000043732 0.000083806 19 1 0.000014025 0.000043729 0.000083807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309054 RMS 0.000306197 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013408821 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.36269 # 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 0.728031 -0.710402 -0.209764 2 6 0 0.728060 0.710377 -0.209746 3 6 0 1.930037 1.410023 -0.148062 4 6 0 3.136542 0.697614 -0.075280 5 6 0 3.136514 -0.697738 -0.075298 6 6 0 1.929981 -1.410097 -0.148097 7 6 0 -0.623834 -1.340445 -0.225837 8 6 0 -0.623781 1.340476 -0.225804 9 1 0 1.936090 2.498362 -0.146471 10 1 0 4.078176 1.242176 -0.014536 11 1 0 4.078126 -1.242339 -0.014567 12 1 0 1.935991 -2.498436 -0.146534 13 1 0 -0.845676 -1.811701 -1.205044 14 1 0 -0.845603 1.811764 -1.205001 15 16 0 -1.734007 0.000033 0.153378 16 8 0 -2.016585 0.000022 1.571039 17 8 0 -2.838995 0.000066 -0.779721 18 1 0 -0.700572 2.175155 0.499778 19 1 0 -0.700659 -2.175139 0.499726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438202 1.392142 0.000000 4 C 2.793119 2.412266 1.403025 0.000000 5 C 2.412266 2.793119 2.429720 1.395352 0.000000 6 C 1.392142 2.438202 2.820121 2.429720 1.403025 7 C 1.491561 2.456369 3.754116 4.279811 3.817847 8 C 2.456369 1.491561 2.555947 3.817847 4.279811 9 H 3.429224 2.158756 1.088356 2.165374 3.414840 10 H 3.882544 3.397675 2.158820 1.089455 2.157240 11 H 3.397675 3.882544 3.415719 2.157240 1.089455 12 H 2.158756 3.429224 3.908464 3.414840 2.165374 13 H 2.163330 3.134987 4.381929 4.840567 4.286616 14 H 3.134986 2.163330 2.997114 4.286616 4.840566 15 S 2.588092 2.588092 3.937532 4.925561 4.925561 16 O 3.347966 3.347966 4.529816 5.454513 5.454513 17 O 3.681480 3.681480 5.013047 6.057215 6.057214 18 H 3.297089 2.165638 2.815178 4.151778 4.827779 19 H 2.165638 3.297089 4.493727 4.827779 4.151778 6 7 8 9 10 6 C 0.000000 7 C 2.555947 0.000000 8 C 3.754116 2.680921 0.000000 9 H 3.908464 4.614754 2.810682 0.000000 10 H 3.415719 5.368751 4.707727 2.486753 0.000000 11 H 2.158820 4.707727 5.368751 4.312605 2.484516 12 H 1.088356 2.810682 4.614754 4.996797 4.312605 13 H 2.997114 1.109118 3.308227 5.237885 5.915048 14 H 4.381929 3.308227 1.109118 3.054459 5.097572 15 S 3.937532 1.781339 1.781339 4.449851 5.945804 16 O 4.529817 2.639198 2.639198 4.981484 6.418965 17 O 5.013047 2.647772 2.647772 5.426226 7.069342 18 H 4.493727 3.590522 1.108628 2.733878 4.896060 19 H 2.815178 1.108628 3.590522 5.404778 5.897438 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097572 3.054459 0.000000 14 H 5.915048 5.237884 3.623464 0.000000 15 S 5.945805 4.449851 2.432452 2.432452 0.000000 16 O 6.418965 4.981485 3.515680 3.515680 1.445550 17 O 7.069342 5.426225 2.727035 2.727035 1.446261 18 H 5.897438 5.404778 4.338490 1.749102 2.432928 19 H 4.896060 2.733879 1.749102 4.338490 2.432928 16 17 18 19 16 O 0.000000 17 O 2.490467 0.000000 18 H 2.758749 3.307716 0.000000 19 H 2.758749 3.307716 4.350294 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): 2.5169155 0.6852214 0.6091028 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 341.4937493156 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 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) = -0.100002083629 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 0.000075390 -0.000007508 0.000361838 2 6 0.000075389 0.000007496 0.000361842 3 6 0.000094584 -0.000024202 -0.000087875 4 6 0.000108026 0.000009928 -0.000576217 5 6 0.000108025 -0.000009917 -0.000576209 6 6 0.000094584 0.000024201 -0.000087864 7 6 0.000074760 -0.000049750 0.000690893 8 6 0.000074762 0.000049731 0.000690898 9 1 0.000007562 -0.000002121 -0.000007888 10 1 0.000000253 -0.000003497 -0.000082090 11 1 0.000000253 0.000003499 -0.000082087 12 1 0.000007562 0.000002121 -0.000007885 13 1 0.000013184 -0.000035832 0.000097591 14 1 0.000013184 0.000035831 0.000097593 15 16 -0.000239539 0.000000004 0.000102770 16 8 -0.001236812 0.000000019 -0.000248224 17 8 0.000702067 0.000000001 -0.000804712 18 1 0.000013383 -0.000043317 0.000078813 19 1 0.000013383 0.000043313 0.000078813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236812 RMS 0.000290740 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014251179 at pt 71 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.60699 # 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 0.729082 -0.710337 -0.203495 2 6 0 0.729110 0.710313 -0.203478 3 6 0 1.931578 1.409933 -0.149603 4 6 0 3.138566 0.697631 -0.085263 5 6 0 3.138538 -0.697754 -0.085281 6 6 0 1.931521 -1.410007 -0.149638 7 6 0 -0.622379 -1.341174 -0.213814 8 6 0 -0.622326 1.341204 -0.213782 9 1 0 1.937585 2.498278 -0.148120 10 1 0 4.080610 1.242197 -0.031311 11 1 0 4.080560 -1.242360 -0.031342 12 1 0 1.937485 -2.498352 -0.148181 13 1 0 -0.843744 -1.821218 -1.188945 14 1 0 -0.843671 1.821281 -1.188901 15 16 0 -1.735268 0.000033 0.153963 16 8 0 -2.032811 0.000022 1.568602 17 8 0 -2.830423 0.000066 -0.790741 18 1 0 -0.697977 2.169780 0.519030 19 1 0 -0.698063 -2.169765 0.518978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412387 1.402974 0.000000 5 C 2.412387 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819940 2.429658 1.402974 7 C 1.491479 2.456671 3.754386 4.279949 3.817723 8 C 2.456671 1.491479 2.555634 3.817723 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415665 2.157272 1.089454 12 H 2.158771 3.429104 3.908290 3.414800 2.165326 13 H 2.163088 3.139055 4.384402 4.839577 4.282385 14 H 3.139055 2.163088 2.991881 4.282385 4.839577 15 S 2.589483 2.589483 3.940270 4.929313 4.929313 16 O 3.357528 3.357528 4.544938 5.474036 5.474037 17 O 3.676901 3.676901 5.007537 6.050878 6.050878 18 H 3.294483 2.165327 2.817622 4.153487 4.827711 19 H 2.165327 3.294482 4.491798 4.827711 4.153487 6 7 8 9 10 6 C 0.000000 7 C 2.555634 0.000000 8 C 3.754386 2.682378 0.000000 9 H 3.908290 4.615097 2.810031 0.000000 10 H 3.415665 5.368913 4.707516 2.486753 0.000000 11 H 2.158812 4.707516 5.368913 4.312580 2.484556 12 H 1.088362 2.810031 4.615097 4.996630 4.312580 13 H 2.991881 1.109200 3.316758 5.241866 5.913873 14 H 4.384402 3.316758 1.109200 3.045806 5.091552 15 S 3.940270 1.781184 1.781184 4.452227 5.949935 16 O 4.544938 2.639154 2.639154 4.995244 6.440236 17 O 5.007537 2.647116 2.647116 5.421062 7.062719 18 H 4.491798 3.587419 1.108727 2.738464 4.898793 19 H 2.817622 1.108727 3.587419 5.402063 5.897459 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091552 3.045806 0.000000 14 H 5.913873 5.241865 3.642499 0.000000 15 S 5.949936 4.452227 2.432112 2.432112 0.000000 16 O 6.440237 4.995245 3.512102 3.512102 1.445592 17 O 7.062719 5.421062 2.724433 2.724433 1.446316 18 H 5.897459 5.402063 4.343558 1.749202 2.432499 19 H 4.898793 2.738464 1.749202 4.343558 2.432499 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755220 3.312172 0.000000 19 H 2.755220 3.312172 4.339545 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): 2.5178864 0.6844074 0.6083134 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 341.4468868269 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 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) = -0.100149822916 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 0.000071048 -0.000007920 0.000341825 2 6 0.000071049 0.000007911 0.000341821 3 6 0.000085779 -0.000023691 -0.000084068 4 6 0.000094394 0.000009785 -0.000545622 5 6 0.000094393 -0.000009775 -0.000545620 6 6 0.000085781 0.000023690 -0.000084061 7 6 0.000069901 -0.000046304 0.000657961 8 6 0.000069904 0.000046287 0.000657966 9 1 0.000006845 -0.000002081 -0.000007531 10 1 -0.000001159 -0.000003474 -0.000077620 11 1 -0.000001158 0.000003476 -0.000077621 12 1 0.000006846 0.000002081 -0.000007531 13 1 0.000012588 -0.000033098 0.000094617 14 1 0.000012589 0.000033095 0.000094619 15 16 -0.000220882 0.000000002 0.000097569 16 8 -0.001166186 0.000000023 -0.000251267 17 8 0.000682777 -0.000000002 -0.000753146 18 1 0.000012744 -0.000042843 0.000073852 19 1 0.000012746 0.000042840 0.000073854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166186 RMS 0.000275606 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015167637 at pt 71 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.85128 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730114 -0.710275 -0.197249 2 6 0 0.730143 0.710250 -0.197232 3 6 0 1.933045 1.409847 -0.151156 4 6 0 3.140456 0.697647 -0.095232 5 6 0 3.140428 -0.697770 -0.095249 6 6 0 1.932989 -1.409920 -0.151191 7 6 0 -0.620933 -1.341879 -0.201743 8 6 0 -0.620880 1.341908 -0.201710 9 1 0 1.939007 2.498197 -0.149779 10 1 0 4.082860 1.242217 -0.048047 11 1 0 4.082810 -1.242379 -0.048078 12 1 0 1.938907 -2.498271 -0.149840 13 1 0 -0.841849 -1.830733 -1.172679 14 1 0 -0.841776 1.830795 -1.172635 15 16 0 -1.736469 0.000033 0.154546 16 8 0 -2.048964 0.000022 1.566003 17 8 0 -2.821655 0.000066 -0.801669 18 1 0 -0.695380 2.164264 0.538335 19 1 0 -0.695466 -2.164249 0.538283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429599 1.395418 0.000000 6 C 1.392312 2.438049 2.819767 2.429599 1.402924 7 C 1.491400 2.456962 3.754645 4.280077 3.817599 8 C 2.456962 1.491400 2.555329 3.817599 4.280077 9 H 3.428989 2.158786 1.088368 2.165280 3.414762 10 H 3.882703 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882703 3.415613 2.157303 1.089453 12 H 2.158786 3.428989 3.908122 3.414762 2.165280 13 H 2.162859 3.143128 4.386902 4.838631 4.278200 14 H 3.143128 2.162859 2.986678 4.278200 4.838631 15 S 2.590817 2.590817 3.942888 4.932895 4.932895 16 O 3.367025 3.367025 4.559895 5.493311 5.493311 17 O 3.672189 3.672189 5.001782 6.044207 6.044207 18 H 3.291822 2.165024 2.820135 4.155239 4.827639 19 H 2.165024 3.291822 4.489829 4.827638 4.155239 6 7 8 9 10 6 C 0.000000 7 C 2.555329 0.000000 8 C 3.754645 2.683787 0.000000 9 H 3.908122 4.615428 2.809398 0.000000 10 H 3.415613 5.369064 4.707305 2.486754 0.000000 11 H 2.158804 4.707305 5.369064 4.312557 2.484596 12 H 1.088368 2.809398 4.615428 4.996468 4.312557 13 H 2.986678 1.109279 3.325246 5.245867 5.912747 14 H 4.386901 3.325246 1.109279 3.037171 5.085583 15 S 3.942888 1.781036 1.781036 4.454499 5.953877 16 O 4.559895 2.639109 2.639109 5.008862 6.461228 17 O 5.001782 2.646489 2.646489 5.415673 7.055722 18 H 4.489829 3.584173 1.108822 2.743174 4.901591 19 H 2.820135 1.108822 3.584173 5.399285 5.897473 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085583 3.037171 0.000000 14 H 5.912747 5.245867 3.661529 0.000000 15 S 5.953877 4.454499 2.431785 2.431785 0.000000 16 O 6.461228 5.008862 3.508443 3.508443 1.445636 17 O 7.055722 5.415673 2.721967 2.721968 1.446367 18 H 5.897474 5.399286 4.348451 1.749300 2.432089 19 H 4.901590 2.743174 1.749300 4.348451 2.432089 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.751769 3.316687 0.000000 19 H 2.751769 3.316687 4.328513 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): 2.5188021 0.6836308 0.6075603 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 341.4021386437 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 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) = -0.100289805371 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 0.000066839 -0.000008300 0.000322345 2 6 0.000066839 0.000008290 0.000322346 3 6 0.000077482 -0.000023202 -0.000080225 4 6 0.000081666 0.000009662 -0.000515682 5 6 0.000081665 -0.000009653 -0.000515678 6 6 0.000077483 0.000023200 -0.000080223 7 6 0.000065171 -0.000042987 0.000625324 8 6 0.000065172 0.000042969 0.000625327 9 1 0.000006170 -0.000002041 -0.000007172 10 1 -0.000002466 -0.000003451 -0.000073255 11 1 -0.000002466 0.000003453 -0.000073253 12 1 0.000006170 0.000002041 -0.000007171 13 1 0.000012020 -0.000030382 0.000091614 14 1 0.000012022 0.000030380 0.000091615 15 16 -0.000203326 0.000000003 0.000092444 16 8 -0.001097147 0.000000023 -0.000253225 17 8 0.000662488 -0.000000004 -0.000702996 18 1 0.000012109 -0.000042311 0.000068932 19 1 0.000012111 0.000042309 0.000068933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097147 RMS 0.000260787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016166047 at pt 71 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.09558 # OF POINTS ALONG THE PATH = 70 # 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 0.731129 -0.710215 -0.191025 2 6 0 0.731157 0.710190 -0.191008 3 6 0 1.934440 1.409764 -0.152722 4 6 0 3.142213 0.697663 -0.105186 5 6 0 3.142185 -0.697786 -0.105204 6 6 0 1.934383 -1.409837 -0.152757 7 6 0 -0.619497 -1.342558 -0.189624 8 6 0 -0.619443 1.342587 -0.189592 9 1 0 1.940355 2.498120 -0.151448 10 1 0 4.084926 1.242235 -0.064744 11 1 0 4.084877 -1.242397 -0.064775 12 1 0 1.940255 -2.498194 -0.151509 13 1 0 -0.839989 -1.840241 -1.156248 14 1 0 -0.839915 1.840303 -1.156203 15 16 0 -1.737611 0.000033 0.155128 16 8 0 -2.065039 0.000022 1.563242 17 8 0 -2.812693 0.000066 -0.812503 18 1 0 -0.692783 2.158606 0.557687 19 1 0 -0.692869 -2.158592 0.557635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819601 2.429541 1.402876 7 C 1.491324 2.457243 3.754894 4.280197 3.817473 8 C 2.457243 1.491324 2.555032 3.817473 4.280197 9 H 3.428878 2.158800 1.088373 2.165236 3.414725 10 H 3.882779 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882779 3.415563 2.157332 1.089451 12 H 2.158800 3.428878 3.907962 3.414725 2.165236 13 H 2.162643 3.147203 4.389425 4.837728 4.274062 14 H 3.147203 2.162643 2.981507 4.274062 4.837728 15 S 2.592094 2.592094 3.945386 4.936308 4.936308 16 O 3.376454 3.376454 4.574684 5.512334 5.512334 17 O 3.667343 3.667343 4.995781 6.037205 6.037205 18 H 3.289107 2.164730 2.822719 4.157035 4.827564 19 H 2.164730 3.289107 4.487819 4.827564 4.157035 6 7 8 9 10 6 C 0.000000 7 C 2.555032 0.000000 8 C 3.754894 2.685145 0.000000 9 H 3.907962 4.615745 2.808786 0.000000 10 H 3.415563 5.369204 4.707095 2.486755 0.000000 11 H 2.158796 4.707095 5.369204 4.312534 2.484633 12 H 1.088373 2.808786 4.615745 4.996314 4.312534 13 H 2.981507 1.109354 3.333686 5.249887 5.911669 14 H 4.389424 3.333686 1.109354 3.028558 5.079668 15 S 3.945386 1.780895 1.780895 4.456665 5.957630 16 O 4.574684 2.639063 2.639063 5.022334 6.481937 17 O 4.995781 2.645889 2.645889 5.410059 7.048353 18 H 4.487819 3.580781 1.108915 2.748010 4.904453 19 H 2.822719 1.108915 3.580781 5.396446 5.897483 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079668 3.028557 0.000000 14 H 5.911669 5.249887 3.680544 0.000000 15 S 5.957630 4.456666 2.431469 2.431469 0.000000 16 O 6.481937 5.022334 3.504703 3.504703 1.445681 17 O 7.048353 5.410059 2.719642 2.719642 1.446413 18 H 5.897483 5.396446 4.353162 1.749396 2.431699 19 H 4.904453 2.748010 1.749396 4.353162 2.431699 16 17 18 19 16 O 0.000000 17 O 2.490612 0.000000 18 H 2.748402 3.321256 0.000000 19 H 2.748402 3.321255 4.317198 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): 2.5196642 0.6828916 0.6068432 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 341.3595034804 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 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) = -0.100422178440 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000062773 -0.000008670 0.000303389 2 6 0.000062774 0.000008661 0.000303388 3 6 0.000069657 -0.000022733 -0.000076357 4 6 0.000069824 0.000009538 -0.000486366 5 6 0.000069823 -0.000009529 -0.000486367 6 6 0.000069658 0.000022733 -0.000076353 7 6 0.000060557 -0.000039793 0.000592979 8 6 0.000060559 0.000039776 0.000592981 9 1 0.000005535 -0.000002004 -0.000006812 10 1 -0.000003675 -0.000003429 -0.000068988 11 1 -0.000003675 0.000003431 -0.000068988 12 1 0.000005535 0.000002004 -0.000006812 13 1 0.000011482 -0.000027690 0.000088581 14 1 0.000011483 0.000027687 0.000088582 15 16 -0.000186834 0.000000002 0.000087393 16 8 -0.001029674 0.000000022 -0.000254127 17 8 0.000641241 -0.000000003 -0.000654230 18 1 0.000011478 -0.000041722 0.000064053 19 1 0.000011480 0.000041720 0.000064054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029674 RMS 0.000246272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017259677 at pt 71 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.33987 # OF POINTS ALONG THE PATH = 71 # 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 0.732124 -0.710157 -0.184822 2 6 0 0.732152 0.710133 -0.184804 3 6 0 1.935760 1.409684 -0.154298 4 6 0 3.143835 0.697678 -0.115126 5 6 0 3.143807 -0.697802 -0.115143 6 6 0 1.935704 -1.409758 -0.154333 7 6 0 -0.618069 -1.343211 -0.177461 8 6 0 -0.618015 1.343240 -0.177429 9 1 0 1.941631 2.498046 -0.153126 10 1 0 4.086810 1.242253 -0.081403 11 1 0 4.086761 -1.242415 -0.081434 12 1 0 1.941531 -2.498120 -0.153188 13 1 0 -0.838163 -1.849736 -1.139654 14 1 0 -0.838089 1.849797 -1.139609 15 16 0 -1.738695 0.000033 0.155708 16 8 0 -2.081034 0.000023 1.560318 17 8 0 -2.803539 0.000066 -0.823240 18 1 0 -0.690187 2.152807 0.577080 19 1 0 -0.690273 -2.152793 0.577028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402830 0.000000 5 C 2.412722 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819442 2.429487 1.402830 7 C 1.491252 2.457513 3.755131 4.280308 3.817349 8 C 2.457513 1.491252 2.554745 3.817349 4.280308 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882850 3.398173 2.158788 1.089450 2.157361 11 H 3.398173 3.882850 3.415515 2.157361 1.089450 12 H 2.158814 3.428772 3.907808 3.414690 2.165193 13 H 2.162440 3.151278 4.391970 4.836868 4.269972 14 H 3.151278 2.162440 2.976370 4.269972 4.836868 15 S 2.593314 2.593314 3.947764 4.939551 4.939551 16 O 3.385812 3.385812 4.589302 5.531102 5.531103 17 O 3.662364 3.662364 4.989536 6.029872 6.029872 18 H 3.286339 2.164445 2.825375 4.158878 4.827489 19 H 2.164445 3.286339 4.485769 4.827489 4.158878 6 7 8 9 10 6 C 0.000000 7 C 2.554745 0.000000 8 C 3.755131 2.686451 0.000000 9 H 3.907808 4.616049 2.808194 0.000000 10 H 3.415515 5.369334 4.706889 2.486756 0.000000 11 H 2.158788 4.706889 5.369334 4.312513 2.484668 12 H 1.088378 2.808194 4.616049 4.996166 4.312513 13 H 2.976370 1.109425 3.342071 5.253922 5.910639 14 H 4.391969 3.342071 1.109425 3.019970 5.073810 15 S 3.947764 1.780760 1.780760 4.458727 5.961195 16 O 4.589302 2.639019 2.639019 5.035657 6.502360 17 O 4.989536 2.645317 2.645317 5.404220 7.040616 18 H 4.485770 3.577244 1.109004 2.752972 4.907383 19 H 2.825375 1.109004 3.577243 5.393546 5.897490 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073810 3.019970 0.000000 14 H 5.910639 5.253922 3.699533 0.000000 15 S 5.961195 4.458727 2.431165 2.431165 0.000000 16 O 6.502361 5.035658 3.500883 3.500883 1.445727 17 O 7.040616 5.404220 2.717460 2.717460 1.446455 18 H 5.897490 5.393546 4.357685 1.749489 2.431329 19 H 4.907383 2.752972 1.749489 4.357685 2.431329 16 17 18 19 16 O 0.000000 17 O 2.490655 0.000000 18 H 2.745121 3.325876 0.000000 19 H 2.745121 3.325876 4.305599 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): 2.5204741 0.6821895 0.6061622 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 341.3189804732 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 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) = -0.100547084298 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000058861 -0.000009052 0.000284927 2 6 0.000058861 0.000009043 0.000284928 3 6 0.000062275 -0.000022289 -0.000072465 4 6 0.000058850 0.000009394 -0.000457658 5 6 0.000058850 -0.000009385 -0.000457655 6 6 0.000062277 0.000022288 -0.000072464 7 6 0.000056059 -0.000036719 0.000560925 8 6 0.000056061 0.000036703 0.000560927 9 1 0.000004939 -0.000001969 -0.000006452 10 1 -0.000004788 -0.000003407 -0.000064820 11 1 -0.000004788 0.000003409 -0.000064819 12 1 0.000004939 0.000001969 -0.000006452 13 1 0.000010969 -0.000025024 0.000085520 14 1 0.000010971 0.000025023 0.000085521 15 16 -0.000171371 0.000000003 0.000082416 16 8 -0.000963740 0.000000022 -0.000253998 17 8 0.000619069 -0.000000005 -0.000606817 18 1 0.000010852 -0.000041073 0.000059217 19 1 0.000010854 0.000041071 0.000059218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963740 RMS 0.000232049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018469883 at pt 95 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.58417 # OF POINTS ALONG THE PATH = 72 # 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 0.733099 -0.710102 -0.178638 2 6 0 0.733128 0.710077 -0.178620 3 6 0 1.937007 1.409608 -0.155885 4 6 0 3.145324 0.697693 -0.125052 5 6 0 3.145296 -0.697816 -0.125069 6 6 0 1.936950 -1.409682 -0.155919 7 6 0 -0.616651 -1.343836 -0.165255 8 6 0 -0.616597 1.343865 -0.165222 9 1 0 1.942833 2.497975 -0.154813 10 1 0 4.088513 1.242270 -0.098025 11 1 0 4.088463 -1.242431 -0.098056 12 1 0 1.942733 -2.498049 -0.154874 13 1 0 -0.836372 -1.859213 -1.122900 14 1 0 -0.836297 1.859273 -1.122855 15 16 0 -1.739719 0.000033 0.156285 16 8 0 -2.096946 0.000023 1.557231 17 8 0 -2.794194 0.000066 -0.833880 18 1 0 -0.687593 2.146865 0.596507 19 1 0 -0.687679 -2.146852 0.596455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420180 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402785 0.000000 5 C 2.412823 2.793491 2.429434 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429434 1.402785 7 C 1.491182 2.457772 3.755358 4.280411 3.817225 8 C 2.457772 1.491182 2.554467 3.817225 4.280411 9 H 3.428671 2.158827 1.088383 2.165152 3.414658 10 H 3.882919 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907662 3.414658 2.165152 13 H 2.162250 3.155352 4.394535 4.836049 4.265933 14 H 3.155351 2.162250 2.971270 4.265933 4.836049 15 S 2.594475 2.594474 3.950021 4.942624 4.942624 16 O 3.395096 3.395096 4.603745 5.549614 5.549614 17 O 3.657250 3.657250 4.983046 6.022209 6.022209 18 H 3.283517 2.164170 2.828103 4.160769 4.827414 19 H 2.164169 3.283516 4.483682 4.827414 4.160769 6 7 8 9 10 6 C 0.000000 7 C 2.554467 0.000000 8 C 3.755358 2.687702 0.000000 9 H 3.907662 4.616339 2.807626 0.000000 10 H 3.415468 5.369454 4.706687 2.486757 0.000000 11 H 2.158779 4.706687 5.369454 4.312492 2.484701 12 H 1.088383 2.807626 4.616339 4.996024 4.312492 13 H 2.971270 1.109492 3.350396 5.257971 5.909657 14 H 4.394534 3.350396 1.109492 3.011413 5.068010 15 S 3.950021 1.780633 1.780633 4.460683 5.964572 16 O 4.603745 2.638975 2.638975 5.048829 6.522496 17 O 4.983046 2.644773 2.644773 5.398158 7.032511 18 H 4.483682 3.573558 1.109090 2.758061 4.910382 19 H 2.828103 1.109090 3.573558 5.390586 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.068010 3.011413 0.000000 14 H 5.909657 5.257971 3.718486 0.000000 15 S 5.964572 4.460683 2.430873 2.430873 0.000000 16 O 6.522496 5.048829 3.496985 3.496985 1.445773 17 O 7.032511 5.398158 2.715422 2.715422 1.446493 18 H 5.897496 5.390586 4.362013 1.749579 2.430978 19 H 4.910382 2.758061 1.749579 4.362013 2.430978 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741933 3.330544 0.000000 19 H 2.741933 3.330544 4.293718 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): 2.5212331 0.6815246 0.6055171 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 341.2805689444 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 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) = -0.100664659582 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 0.000055069 -0.000009367 0.000266942 2 6 0.000055069 0.000009359 0.000266941 3 6 0.000055405 -0.000021868 -0.000068554 4 6 0.000048679 0.000009303 -0.000429533 5 6 0.000048678 -0.000009295 -0.000429536 6 6 0.000055406 0.000021867 -0.000068551 7 6 0.000051685 -0.000033792 0.000529156 8 6 0.000051686 0.000033777 0.000529158 9 1 0.000004383 -0.000001935 -0.000006092 10 1 -0.000005809 -0.000003387 -0.000060742 11 1 -0.000005808 0.000003389 -0.000060743 12 1 0.000004383 0.000001935 -0.000006092 13 1 0.000010481 -0.000022386 0.000082427 14 1 0.000010482 0.000022383 0.000082428 15 16 -0.000156910 0.000000002 0.000077526 16 8 -0.000899321 0.000000019 -0.000252830 17 8 0.000595982 -0.000000003 -0.000560761 18 1 0.000010229 -0.000040365 0.000054428 19 1 0.000010231 0.000040363 0.000054430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899321 RMS 0.000218109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019795677 at pt 95 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.82846 # OF POINTS ALONG THE PATH = 73 # 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 0.734055 -0.710050 -0.172473 2 6 0 0.734083 0.710025 -0.172455 3 6 0 1.938178 1.409536 -0.157481 4 6 0 3.146680 0.697708 -0.134962 5 6 0 3.146652 -0.697831 -0.134980 6 6 0 1.938122 -1.409610 -0.157515 7 6 0 -0.615243 -1.344434 -0.153008 8 6 0 -0.615190 1.344462 -0.152975 9 1 0 1.943962 2.497908 -0.156507 10 1 0 4.090034 1.242286 -0.114611 11 1 0 4.089985 -1.242447 -0.114642 12 1 0 1.943862 -2.497982 -0.156568 13 1 0 -0.834612 -1.868666 -1.105989 14 1 0 -0.834537 1.868726 -1.105943 15 16 0 -1.740685 0.000033 0.156860 16 8 0 -2.112772 0.000023 1.553981 17 8 0 -2.784659 0.000066 -0.844419 18 1 0 -0.685003 2.140783 0.615961 19 1 0 -0.685089 -2.140771 0.615910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819146 2.429385 1.402741 7 C 1.491116 2.458020 3.755573 4.280507 3.817104 8 C 2.458020 1.491116 2.554201 3.817104 4.280507 9 H 3.428574 2.158839 1.088388 2.165114 3.414627 10 H 3.882983 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882983 3.415424 2.157414 1.089448 12 H 2.158839 3.428574 3.907522 3.414627 2.165114 13 H 2.162073 3.159420 4.397118 4.835272 4.261946 14 H 3.159420 2.162073 2.966208 4.261946 4.835272 15 S 2.595576 2.595576 3.952157 4.945528 4.945528 16 O 3.404302 3.404302 4.618011 5.567866 5.567866 17 O 3.652003 3.652003 4.976312 6.014218 6.014218 18 H 3.280641 2.163904 2.830904 4.162710 4.827342 19 H 2.163904 3.280641 4.481556 4.827341 4.162710 6 7 8 9 10 6 C 0.000000 7 C 2.554201 0.000000 8 C 3.755573 2.688896 0.000000 9 H 3.907522 4.616615 2.807081 0.000000 10 H 3.415424 5.369565 4.706489 2.486759 0.000000 11 H 2.158771 4.706489 5.369565 4.312473 2.484733 12 H 1.088388 2.807081 4.616615 4.995890 4.312473 13 H 2.966208 1.109556 3.358656 5.262030 5.908722 14 H 4.397118 3.358656 1.109556 3.002891 5.062270 15 S 3.952157 1.780513 1.780513 4.462533 5.967762 16 O 4.618011 2.638933 2.638933 5.061846 6.542341 17 O 4.976312 2.644256 2.644257 5.391873 7.024040 18 H 4.481556 3.569722 1.109173 2.763277 4.913453 19 H 2.830904 1.109173 3.569722 5.387567 5.897502 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062269 3.002891 0.000000 14 H 5.908722 5.262030 3.737393 0.000000 15 S 5.967762 4.462533 2.430595 2.430595 0.000000 16 O 6.542341 5.061846 3.493012 3.493012 1.445820 17 O 7.024040 5.391872 2.713533 2.713533 1.446527 18 H 5.897503 5.387567 4.366140 1.749666 2.430648 19 H 4.913453 2.763278 1.749666 4.366140 2.430648 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738842 3.335256 0.000000 19 H 2.738842 3.335256 4.281554 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): 2.5219426 0.6808966 0.6049077 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 341.2442669697 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 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) = -0.100775035169 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000051425 -0.000009682 0.000249405 2 6 0.000051426 0.000009673 0.000249408 3 6 0.000048969 -0.000021465 -0.000064630 4 6 0.000039319 0.000009198 -0.000401973 5 6 0.000039318 -0.000009190 -0.000401967 6 6 0.000048970 0.000021465 -0.000064630 7 6 0.000047423 -0.000031000 0.000497671 8 6 0.000047424 0.000030986 0.000497672 9 1 0.000003863 -0.000001903 -0.000005735 10 1 -0.000006740 -0.000003368 -0.000056756 11 1 -0.000006740 0.000003370 -0.000056754 12 1 0.000003864 0.000001903 -0.000005735 13 1 0.000010017 -0.000019778 0.000079303 14 1 0.000010018 0.000019777 0.000079305 15 16 -0.000143409 0.000000002 0.000072709 16 8 -0.000836385 0.000000021 -0.000250663 17 8 0.000572015 -0.000000007 -0.000516008 18 1 0.000009611 -0.000039599 0.000049689 19 1 0.000009612 0.000039597 0.000049688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836385 RMS 0.000204438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021267616 at pt 95 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07276 # OF POINTS ALONG THE PATH = 74 # 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 0.734990 -0.710000 -0.166325 2 6 0 0.735019 0.709975 -0.166308 3 6 0 1.939275 1.409468 -0.159085 4 6 0 3.147903 0.697722 -0.144859 5 6 0 3.147875 -0.697844 -0.144876 6 6 0 1.939219 -1.409542 -0.159119 7 6 0 -0.613846 -1.345002 -0.140722 8 6 0 -0.613792 1.345030 -0.140690 9 1 0 1.945016 2.497845 -0.158208 10 1 0 4.091376 1.242301 -0.131162 11 1 0 4.091326 -1.242462 -0.131192 12 1 0 1.944916 -2.497919 -0.158269 13 1 0 -0.832885 -1.878091 -1.088923 14 1 0 -0.832809 1.878151 -1.088877 15 16 0 -1.741592 0.000033 0.157432 16 8 0 -2.128510 0.000024 1.550568 17 8 0 -2.774936 0.000066 -0.854856 18 1 0 -0.682419 2.134560 0.635437 19 1 0 -0.682505 -2.134548 0.635386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429338 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429338 1.402700 7 C 1.491054 2.458255 3.755778 4.280595 3.816985 8 C 2.458255 1.491054 2.553946 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414598 10 H 3.883045 3.398490 2.158764 1.089447 2.157439 11 H 3.398490 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907391 3.414598 2.165077 13 H 2.161910 3.163483 4.399717 4.834536 4.258011 14 H 3.163483 2.161910 2.961187 4.258011 4.834536 15 S 2.596618 2.596618 3.954171 4.948264 4.948264 16 O 3.413428 3.413428 4.632097 5.585856 5.585856 17 O 3.646622 3.646622 4.969336 6.005901 6.005901 18 H 3.277712 2.163648 2.833780 4.164701 4.827273 19 H 2.163648 3.277712 4.479393 4.827273 4.164701 6 7 8 9 10 6 C 0.000000 7 C 2.553946 0.000000 8 C 3.755778 2.690031 0.000000 9 H 3.907391 4.616876 2.806561 0.000000 10 H 3.415381 5.369668 4.706298 2.486761 0.000000 11 H 2.158764 4.706298 5.369668 4.312455 2.484762 12 H 1.088392 2.806561 4.616876 4.995763 4.312455 13 H 2.961187 1.109616 3.366846 5.266097 5.907833 14 H 4.399717 3.366846 1.109616 2.994408 5.056592 15 S 3.954171 1.780400 1.780400 4.464277 5.970764 16 O 4.632097 2.638894 2.638894 5.074705 6.561893 17 O 4.969336 2.643767 2.643767 5.385366 7.015206 18 H 4.479393 3.565737 1.109253 2.768621 4.916596 19 H 2.833780 1.109253 3.565737 5.384489 5.897511 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056592 2.994408 0.000000 14 H 5.907833 5.266097 3.756242 0.000000 15 S 5.970764 4.464277 2.430329 2.430329 0.000000 16 O 6.561893 5.074706 3.488964 3.488964 1.445868 17 O 7.015206 5.385365 2.711793 2.711793 1.446557 18 H 5.897511 5.384489 4.370061 1.749750 2.430338 19 H 4.916596 2.768621 1.749750 4.370061 2.430338 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735852 3.340010 0.000000 19 H 2.735852 3.340010 4.269109 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): 2.5226039 0.6803055 0.6043342 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 341.2100733456 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 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) = -0.100878335943 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000047935 -0.000009997 0.000232292 2 6 0.000047935 0.000009990 0.000232289 3 6 0.000042955 -0.000021088 -0.000060689 4 6 0.000030746 0.000009083 -0.000374942 5 6 0.000030745 -0.000009075 -0.000374951 6 6 0.000042956 0.000021088 -0.000060689 7 6 0.000043269 -0.000028340 0.000466457 8 6 0.000043271 0.000028327 0.000466459 9 1 0.000003380 -0.000001873 -0.000005377 10 1 -0.000007587 -0.000003349 -0.000052850 11 1 -0.000007586 0.000003351 -0.000052853 12 1 0.000003380 0.000001873 -0.000005377 13 1 0.000009574 -0.000017207 0.000076152 14 1 0.000009575 0.000017202 0.000076151 15 16 -0.000130856 0.000000001 0.000067972 16 8 -0.000774895 0.000000015 -0.000247508 17 8 0.000547201 -0.000000002 -0.000472531 18 1 0.000009000 -0.000038771 0.000044996 19 1 0.000009002 0.000038771 0.000044999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774895 RMS 0.000191026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022912496 at pt 95 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31705 # OF POINTS ALONG THE PATH = 75 # 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 0.735905 -0.709953 -0.160194 2 6 0 0.735933 0.709927 -0.160177 3 6 0 1.940297 1.409403 -0.160696 4 6 0 3.148994 0.697735 -0.154741 5 6 0 3.148966 -0.697857 -0.154758 6 6 0 1.940240 -1.409477 -0.160731 7 6 0 -0.612459 -1.345539 -0.128400 8 6 0 -0.612405 1.345567 -0.128367 9 1 0 1.945996 2.497785 -0.159914 10 1 0 4.092537 1.242315 -0.147678 11 1 0 4.092487 -1.242475 -0.147708 12 1 0 1.945897 -2.497859 -0.159975 13 1 0 -0.831188 -1.887482 -1.071706 14 1 0 -0.831112 1.887541 -1.071660 15 16 0 -1.742440 0.000033 0.158000 16 8 0 -2.144156 0.000024 1.546991 17 8 0 -2.765026 0.000066 -0.865190 18 1 0 -0.679842 2.128198 0.654928 19 1 0 -0.679927 -2.128186 0.654877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413097 1.402660 0.000000 5 C 2.413097 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490995 2.458478 3.755970 4.280676 3.816870 8 C 2.458478 1.490995 2.553704 3.816870 4.280676 9 H 3.428396 2.158862 1.088397 2.165042 3.414570 10 H 3.883103 3.398585 2.158756 1.089446 2.157463 11 H 3.398585 3.883103 3.415341 2.157463 1.089446 12 H 2.158862 3.428396 3.907266 3.414570 2.165042 13 H 2.161760 3.167537 4.402331 4.833841 4.254130 14 H 3.167536 2.161760 2.956210 4.254130 4.833841 15 S 2.597599 2.597599 3.956064 4.950830 4.950830 16 O 3.422470 3.422470 4.645998 5.603582 5.603582 17 O 3.641107 3.641107 4.962117 5.997258 5.997258 18 H 3.274731 2.163402 2.836730 4.166746 4.827209 19 H 2.163402 3.274731 4.477195 4.827209 4.166746 6 7 8 9 10 6 C 0.000000 7 C 2.553704 0.000000 8 C 3.755970 2.691106 0.000000 9 H 3.907266 4.617123 2.806068 0.000000 10 H 3.415341 5.369762 4.706114 2.486763 0.000000 11 H 2.158756 4.706114 5.369762 4.312437 2.484790 12 H 1.088397 2.806068 4.617123 4.995643 4.312437 13 H 2.956210 1.109671 3.374961 5.270169 5.906990 14 H 4.402331 3.374961 1.109671 2.985969 5.050978 15 S 3.956064 1.780294 1.780294 4.465915 5.973580 16 O 4.645998 2.638858 2.638858 5.087404 6.581150 17 O 4.962117 2.643304 2.643304 5.378638 7.006010 18 H 4.477195 3.561600 1.109329 2.774093 4.919814 19 H 2.836730 1.109329 3.561599 5.381353 5.897524 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050978 2.985969 0.000000 14 H 5.906989 5.270169 3.775024 0.000000 15 S 5.973580 4.465915 2.430076 2.430076 0.000000 16 O 6.581150 5.087404 3.484844 3.484844 1.445915 17 O 7.006010 5.378638 2.710206 2.710206 1.446582 18 H 5.897524 5.381354 4.373769 1.749830 2.430049 19 H 4.919814 2.774093 1.749830 4.373769 2.430048 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732968 3.344801 0.000000 19 H 2.732968 3.344801 4.256384 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): 2.5232183 0.6797513 0.6037962 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 341.1779878712 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 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) = -0.100974680644 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9971 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000044551 -0.000010237 0.000215576 2 6 0.000044551 0.000010228 0.000215583 3 6 0.000037449 -0.000020736 -0.000056753 4 6 0.000022887 0.000009038 -0.000348440 5 6 0.000022886 -0.000009031 -0.000348419 6 6 0.000037449 0.000020736 -0.000056748 7 6 0.000039228 -0.000025834 0.000435510 8 6 0.000039228 0.000025821 0.000435511 9 1 0.000002934 -0.000001845 -0.000005022 10 1 -0.000008350 -0.000003333 -0.000049032 11 1 -0.000008350 0.000003334 -0.000049026 12 1 0.000002934 0.000001845 -0.000005019 13 1 0.000009151 -0.000014665 0.000072966 14 1 0.000009151 0.000014669 0.000072969 15 16 -0.000119177 0.000000002 0.000063349 16 8 -0.000714821 0.000000019 -0.000243379 17 8 0.000521509 -0.000000008 -0.000430341 18 1 0.000008394 -0.000037889 0.000040361 19 1 0.000008395 0.000037884 0.000040355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714821 RMS 0.000177860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024760978 at pt 95 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56135 # OF POINTS ALONG THE PATH = 76 # 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 0.736799 -0.709908 -0.154079 2 6 0 0.736827 0.709883 -0.154062 3 6 0 1.941242 1.409343 -0.162314 4 6 0 3.149951 0.697748 -0.164609 5 6 0 3.149924 -0.697870 -0.164625 6 6 0 1.941186 -1.409417 -0.162348 7 6 0 -0.611082 -1.346046 -0.116043 8 6 0 -0.611028 1.346073 -0.116010 9 1 0 1.946903 2.497728 -0.161626 10 1 0 4.093520 1.242328 -0.164161 11 1 0 4.093470 -1.242488 -0.164191 12 1 0 1.946803 -2.497802 -0.161686 13 1 0 -0.829521 -1.896834 -1.054341 14 1 0 -0.829445 1.896893 -1.054294 15 16 0 -1.743229 0.000033 0.158566 16 8 0 -2.159708 0.000024 1.543252 17 8 0 -2.754930 0.000066 -0.875417 18 1 0 -0.677273 2.121696 0.674428 19 1 0 -0.677358 -2.121685 0.674376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392813 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392813 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458688 3.756151 4.280750 3.816760 8 C 2.458688 1.490939 2.553475 3.816760 4.280750 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398674 2.158749 1.089445 2.157485 11 H 3.398674 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907149 3.414545 2.165009 13 H 2.161624 3.171580 4.404957 4.833185 4.250304 14 H 3.171580 2.161624 2.951278 4.250304 4.833185 15 S 2.598519 2.598519 3.957834 4.953228 4.953228 16 O 3.431427 3.431427 4.659713 5.621040 5.621040 17 O 3.635459 3.635459 4.954656 5.988292 5.988292 18 H 3.271697 2.163167 2.839755 4.168844 4.827152 19 H 2.163167 3.271698 4.474961 4.827152 4.168844 6 7 8 9 10 6 C 0.000000 7 C 2.553475 0.000000 8 C 3.756151 2.692119 0.000000 9 H 3.907149 4.617355 2.805602 0.000000 10 H 3.415303 5.369849 4.705938 2.486765 0.000000 11 H 2.158749 4.705938 5.369849 4.312421 2.484816 12 H 1.088400 2.805602 4.617355 4.995531 4.312421 13 H 2.951278 1.109723 3.382994 5.274244 5.906191 14 H 4.404957 3.382994 1.109723 2.977577 5.045431 15 S 3.957834 1.780195 1.780195 4.467446 5.976210 16 O 4.659713 2.638827 2.638827 5.099940 6.600109 17 O 4.954656 2.642868 2.642868 5.371690 6.996454 18 H 4.474961 3.557310 1.109401 2.779692 4.923107 19 H 2.839755 1.109401 3.557310 5.378162 5.897543 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045431 2.977577 0.000000 14 H 5.906191 5.274244 3.793727 0.000000 15 S 5.976210 4.467446 2.429838 2.429838 0.000000 16 O 6.600109 5.099940 3.480655 3.480655 1.445963 17 O 6.996454 5.371690 2.708772 2.708772 1.446603 18 H 5.897543 5.378162 4.377259 1.749906 2.429779 19 H 4.923107 2.779692 1.749906 4.377260 2.429779 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730193 3.349626 0.000000 19 H 2.730194 3.349625 4.243381 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): 2.5237868 0.6792337 0.6032939 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 341.1480069257 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 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) = -0.101064181561 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000041329 -0.000010488 0.000199251 2 6 0.000041331 0.000010484 0.000199239 3 6 0.000032329 -0.000020404 -0.000052806 4 6 0.000015781 0.000008966 -0.000322388 5 6 0.000015780 -0.000008959 -0.000322408 6 6 0.000032331 0.000020405 -0.000052809 7 6 0.000035275 -0.000023459 0.000404815 8 6 0.000035277 0.000023450 0.000404816 9 1 0.000002520 -0.000001819 -0.000004666 10 1 -0.000009036 -0.000003317 -0.000045279 11 1 -0.000009034 0.000003317 -0.000045287 12 1 0.000002521 0.000001819 -0.000004669 13 1 0.000008747 -0.000012174 0.000069753 14 1 0.000008749 0.000012163 0.000069752 15 16 -0.000108421 0.000000000 0.000058829 16 8 -0.000656105 0.000000016 -0.000238352 17 8 0.000495031 -0.000000003 -0.000389331 18 1 0.000007795 -0.000036943 0.000035766 19 1 0.000007799 0.000036945 0.000035775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656105 RMS 0.000164929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026866777 at pt 95 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80564 # OF POINTS ALONG THE PATH = 77 # 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 0.737671 -0.709867 -0.147978 2 6 0 0.737699 0.709841 -0.147961 3 6 0 1.942112 1.409286 -0.163937 4 6 0 3.150777 0.697760 -0.174462 5 6 0 3.150749 -0.697881 -0.174479 6 6 0 1.942056 -1.409360 -0.163972 7 6 0 -0.609717 -1.346521 -0.103654 8 6 0 -0.609663 1.346547 -0.103621 9 1 0 1.947735 2.497676 -0.163341 10 1 0 4.094324 1.242340 -0.180610 11 1 0 4.094275 -1.242500 -0.180641 12 1 0 1.947635 -2.497750 -0.163402 13 1 0 -0.827882 -1.906143 -1.036829 14 1 0 -0.827806 1.906200 -1.036784 15 16 0 -1.743959 0.000033 0.159129 16 8 0 -2.175163 0.000025 1.539349 17 8 0 -2.744652 0.000066 -0.885537 18 1 0 -0.674715 2.115056 0.693929 19 1 0 -0.674799 -2.115046 0.693878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419708 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458885 3.756319 4.280819 3.816654 8 C 2.458885 1.490887 2.553259 3.816654 4.280819 9 H 3.428239 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415268 2.157506 1.089444 12 H 2.158883 3.428239 3.907040 3.414521 2.164979 13 H 2.161502 3.175610 4.407593 4.832568 4.246534 14 H 3.175610 2.161502 2.946393 4.246534 4.832568 15 S 2.599377 2.599377 3.959481 4.955457 4.955457 16 O 3.440294 3.440294 4.673239 5.638229 5.638229 17 O 3.629679 3.629679 4.946955 5.979004 5.979004 18 H 3.268613 2.162943 2.842856 4.170997 4.827103 19 H 2.162943 3.268613 4.472694 4.827103 4.170997 6 7 8 9 10 6 C 0.000000 7 C 2.553259 0.000000 8 C 3.756319 2.693068 0.000000 9 H 3.907040 4.617571 2.805164 0.000000 10 H 3.415268 5.369928 4.705771 2.486767 0.000000 11 H 2.158742 4.705771 5.369928 4.312406 2.484840 12 H 1.088404 2.805164 4.617571 4.995426 4.312406 13 H 2.946393 1.109770 3.390942 5.278319 5.905436 14 H 4.407593 3.390942 1.109770 2.969238 5.039951 15 S 3.959481 1.780103 1.780103 4.468871 5.978654 16 O 4.673239 2.638800 2.638800 5.112309 6.618768 17 O 4.946955 2.642458 2.642458 5.364524 6.986542 18 H 4.472694 3.552869 1.109470 2.785417 4.926478 19 H 2.842856 1.109470 3.552868 5.374915 5.897568 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039951 2.969237 0.000000 14 H 5.905436 5.278318 3.812343 0.000000 15 S 5.978654 4.468871 2.429613 2.429613 0.000000 16 O 6.618768 5.112309 3.476397 3.476397 1.446010 17 O 6.986541 5.364523 2.707494 2.707494 1.446621 18 H 5.897569 5.374915 4.380528 1.749978 2.429530 19 H 4.926478 2.785418 1.749978 4.380527 2.429530 16 17 18 19 16 O 0.000000 17 O 2.490861 0.000000 18 H 2.727533 3.354480 0.000000 19 H 2.727533 3.354480 4.230101 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): 2.5243105 0.6787527 0.6028270 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 341.1201304050 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 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) = -0.101146944479 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 0.000038241 -0.000010706 0.000183247 2 6 0.000038240 0.000010698 0.000183265 3 6 0.000027642 -0.000020097 -0.000048882 4 6 0.000009376 0.000008917 -0.000296829 5 6 0.000009376 -0.000008910 -0.000296812 6 6 0.000027641 0.000020096 -0.000048873 7 6 0.000031442 -0.000021248 0.000374376 8 6 0.000031442 0.000021235 0.000374378 9 1 0.000002142 -0.000001794 -0.000004314 10 1 -0.000009640 -0.000003301 -0.000041614 11 1 -0.000009642 0.000003303 -0.000041604 12 1 0.000002142 0.000001794 -0.000004309 13 1 0.000008365 -0.000009701 0.000066501 14 1 0.000008363 0.000009708 0.000066501 15 16 -0.000098570 0.000000004 0.000054343 16 8 -0.000598730 0.000000009 -0.000232357 17 8 0.000467768 -0.000000005 -0.000349490 18 1 0.000007201 -0.000035942 0.000031240 19 1 0.000007200 0.000035939 0.000031233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598730 RMS 0.000152223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 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 64 Maximum DWI gradient std dev = 0.029277116 at pt 143 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.04994 # OF POINTS ALONG THE PATH = 78 # 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 0.738521 -0.709828 -0.141891 2 6 0 0.738550 0.709802 -0.141873 3 6 0 1.942906 1.409234 -0.165566 4 6 0 3.151470 0.697771 -0.184301 5 6 0 3.151442 -0.697892 -0.184318 6 6 0 1.942850 -1.409308 -0.165600 7 6 0 -0.608362 -1.346963 -0.091235 8 6 0 -0.608308 1.346989 -0.091202 9 1 0 1.948492 2.497627 -0.165060 10 1 0 4.094951 1.242352 -0.197030 11 1 0 4.094901 -1.242511 -0.197059 12 1 0 1.948392 -2.497701 -0.165120 13 1 0 -0.826272 -1.915401 -1.019178 14 1 0 -0.826196 1.915459 -1.019131 15 16 0 -1.744631 0.000033 0.159687 16 8 0 -2.190519 0.000025 1.535284 17 8 0 -2.734191 0.000066 -0.895548 18 1 0 -0.672168 2.108279 0.713427 19 1 0 -0.672252 -2.108270 0.713375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429176 1.395663 0.000000 6 C 1.392925 2.437525 2.818542 2.429176 1.402554 7 C 1.490839 2.459068 3.756476 4.280881 3.816555 8 C 2.459068 1.490839 2.553057 3.816555 4.280881 9 H 3.428168 2.158892 1.088408 2.164950 3.414499 10 H 3.883255 3.398835 2.158735 1.089443 2.157526 11 H 3.398835 3.883255 3.415234 2.157526 1.089443 12 H 2.158892 3.428168 3.906939 3.414499 2.164950 13 H 2.161393 3.179626 4.410238 4.831990 4.242821 14 H 3.179626 2.161393 2.941558 4.242821 4.831990 15 S 2.600172 2.600173 3.961006 4.957517 4.957517 16 O 3.449070 3.449070 4.686573 5.655146 5.655146 17 O 3.623766 3.623766 4.939015 5.969395 5.969395 18 H 3.265477 2.162730 2.846033 4.173207 4.827063 19 H 2.162730 3.265477 4.470394 4.827063 4.173207 6 7 8 9 10 6 C 0.000000 7 C 2.553057 0.000000 8 C 3.756476 2.693952 0.000000 9 H 3.906939 4.617773 2.804755 0.000000 10 H 3.415234 5.370000 4.705613 2.486770 0.000000 11 H 2.158735 4.705613 5.370000 4.312392 2.484863 12 H 1.088408 2.804755 4.617773 4.995328 4.312392 13 H 2.941558 1.109813 3.398799 5.282391 5.904724 14 H 4.410238 3.398800 1.109813 2.960954 5.034541 15 S 3.961006 1.780018 1.780018 4.470190 5.980913 16 O 4.686573 2.638780 2.638780 5.124510 6.637125 17 O 4.939015 2.642073 2.642073 5.357140 6.976273 18 H 4.470394 3.548274 1.109535 2.791270 4.929927 19 H 2.846033 1.109535 3.548274 5.371614 5.897604 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034541 2.960954 0.000000 14 H 5.904724 5.282391 3.830860 0.000000 15 S 5.980913 4.470189 2.429402 2.429402 0.000000 16 O 6.637124 5.124509 3.472075 3.472075 1.446057 17 O 6.976273 5.357140 2.706372 2.706372 1.446634 18 H 5.897603 5.371613 4.383568 1.750046 2.429302 19 H 4.929927 2.791270 1.750046 4.383568 2.429302 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724991 3.359361 0.000000 19 H 2.724991 3.359361 4.216549 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): 2.5247906 0.6783083 0.6023956 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 341.0943564832 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 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) = -0.101223068439 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 0.000035329 -0.000010969 0.000167594 2 6 0.000035330 0.000010966 0.000167580 3 6 0.000023285 -0.000019811 -0.000044942 4 6 0.000003701 0.000008806 -0.000271665 5 6 0.000003700 -0.000008799 -0.000271682 6 6 0.000023288 0.000019811 -0.000044943 7 6 0.000027692 -0.000019170 0.000344170 8 6 0.000027694 0.000019163 0.000344170 9 1 0.000001797 -0.000001771 -0.000003955 10 1 -0.000010174 -0.000003287 -0.000038001 11 1 -0.000010172 0.000003287 -0.000038009 12 1 0.000001798 0.000001771 -0.000003960 13 1 0.000007996 -0.000007289 0.000063216 14 1 0.000007998 0.000007279 0.000063217 15 16 -0.000089547 -0.000000004 0.000049935 16 8 -0.000542646 0.000000020 -0.000225441 17 8 0.000439704 -0.000000004 -0.000310795 18 1 0.000006612 -0.000034877 0.000026752 19 1 0.000006614 0.000034877 0.000026759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542646 RMS 0.000139728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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 15 Maximum DWI gradient std dev = 0.032068048 at pt 143 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29424 # OF POINTS ALONG THE PATH = 79 # 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 0.739350 -0.709792 -0.135815 2 6 0 0.739378 0.709766 -0.135798 3 6 0 1.943623 1.409186 -0.167198 4 6 0 3.152032 0.697781 -0.194125 5 6 0 3.152004 -0.697903 -0.194143 6 6 0 1.943567 -1.409259 -0.167232 7 6 0 -0.607020 -1.347371 -0.078787 8 6 0 -0.606966 1.347397 -0.078755 9 1 0 1.949175 2.497582 -0.166781 10 1 0 4.095400 1.242362 -0.213418 11 1 0 4.095350 -1.242521 -0.213449 12 1 0 1.949075 -2.497656 -0.166842 13 1 0 -0.824689 -1.924606 -1.001387 14 1 0 -0.824612 1.924663 -1.001341 15 16 0 -1.745244 0.000033 0.160242 16 8 0 -2.205773 0.000026 1.531056 17 8 0 -2.723550 0.000065 -0.905447 18 1 0 -0.669634 2.101367 0.732913 19 1 0 -0.669718 -2.101358 0.732863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437484 1.392975 0.000000 4 C 2.793868 2.413389 1.402524 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437484 2.818445 2.429142 1.402524 7 C 1.490795 2.459238 3.756621 4.280937 3.816461 8 C 2.459238 1.490795 2.552870 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183625 4.412890 4.831449 4.239167 14 H 3.183625 2.161297 2.936774 4.239167 4.831449 15 S 2.600905 2.600905 3.962407 4.959409 4.959409 16 O 3.457752 3.457752 4.699711 5.671789 5.671789 17 O 3.617721 3.617721 4.930836 5.959467 5.959467 18 H 3.262291 2.162528 2.849286 4.175474 4.827035 19 H 2.162528 3.262291 4.468062 4.827034 4.175474 6 7 8 9 10 6 C 0.000000 7 C 2.552870 0.000000 8 C 3.756621 2.694769 0.000000 9 H 3.906845 4.617958 2.804376 0.000000 10 H 3.415204 5.370065 4.705466 2.486772 0.000000 11 H 2.158729 4.705466 5.370065 4.312380 2.484883 12 H 1.088411 2.804376 4.617958 4.995238 4.312380 13 H 2.936774 1.109852 3.406562 5.286458 5.904055 14 H 4.412889 3.406561 1.109852 2.952731 5.029203 15 S 3.962407 1.779940 1.779940 4.471401 5.982987 16 O 4.699712 2.638766 2.638766 5.136539 6.655176 17 O 4.930836 2.641714 2.641714 5.349540 6.965651 18 H 4.468062 3.543526 1.109596 2.797248 4.933455 19 H 2.849286 1.109596 3.543526 5.368259 5.897649 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029203 2.952731 0.000000 14 H 5.904055 5.286458 3.849269 0.000000 15 S 5.982987 4.471401 2.429206 2.429206 0.000000 16 O 6.655177 5.136539 3.467689 3.467689 1.446104 17 O 6.965651 5.349540 2.705409 2.705409 1.446644 18 H 5.897649 5.368260 4.386377 1.750109 2.429094 19 H 4.933455 2.797248 1.750109 4.386377 2.429093 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722571 3.364263 0.000000 19 H 2.722571 3.364263 4.202726 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): 2.5252280 0.6779003 0.6019995 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 341.0706822236 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 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) = -0.101292645566 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 0.000032545 -0.000011194 0.000152224 2 6 0.000032545 0.000011187 0.000152234 3 6 0.000019356 -0.000019549 -0.000041033 4 6 -0.000001313 0.000008725 -0.000246945 5 6 -0.000001313 -0.000008720 -0.000246924 6 6 0.000019355 0.000019548 -0.000041032 7 6 0.000024040 -0.000017248 0.000314178 8 6 0.000024040 0.000017237 0.000314180 9 1 0.000001484 -0.000001751 -0.000003605 10 1 -0.000010632 -0.000003273 -0.000034460 11 1 -0.000010633 0.000003275 -0.000034453 12 1 0.000001483 0.000001751 -0.000003600 13 1 0.000007645 -0.000004901 0.000059897 14 1 0.000007645 0.000004907 0.000059897 15 16 -0.000081401 0.000000009 0.000045668 16 8 -0.000487784 0.000000003 -0.000217689 17 8 0.000410875 -0.000000006 -0.000273197 18 1 0.000006031 -0.000033757 0.000022332 19 1 0.000006032 0.000033755 0.000022327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487784 RMS 0.000127438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035344443 at pt 143 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53853 # OF POINTS ALONG THE PATH = 80 # 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 0.740156 -0.709759 -0.129751 2 6 0 0.740184 0.709733 -0.129734 3 6 0 1.944264 1.409141 -0.168833 4 6 0 3.152462 0.697791 -0.203937 5 6 0 3.152434 -0.697912 -0.203953 6 6 0 1.944208 -1.409215 -0.168867 7 6 0 -0.605689 -1.347746 -0.066314 8 6 0 -0.605635 1.347772 -0.066281 9 1 0 1.949783 2.497541 -0.168504 10 1 0 4.095672 1.242372 -0.229778 11 1 0 4.095623 -1.242530 -0.229807 12 1 0 1.949683 -2.497615 -0.168564 13 1 0 -0.823132 -1.933751 -0.983464 14 1 0 -0.823055 1.933809 -0.983416 15 16 0 -1.745798 0.000033 0.160794 16 8 0 -2.220922 0.000026 1.526666 17 8 0 -2.712731 0.000066 -0.915234 18 1 0 -0.667115 2.094322 0.752384 19 1 0 -0.667199 -2.094313 0.752333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459393 3.756753 4.280987 3.816374 8 C 2.459393 1.490754 2.552698 3.816374 4.280987 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398972 2.158723 1.089441 2.157561 11 H 3.398972 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906760 3.414461 2.164900 13 H 2.161216 3.187605 4.415545 4.830945 4.235571 14 H 3.187605 2.161216 2.932043 4.235571 4.830945 15 S 2.601575 2.601575 3.963685 4.961133 4.961133 16 O 3.466338 3.466338 4.712653 5.688156 5.688156 17 O 3.611546 3.611546 4.922419 5.949222 5.949222 18 H 3.259056 2.162339 2.852615 4.177800 4.827018 19 H 2.162339 3.259056 4.465700 4.827018 4.177800 6 7 8 9 10 6 C 0.000000 7 C 2.552698 0.000000 8 C 3.756753 2.695517 0.000000 9 H 3.906760 4.618128 2.804029 0.000000 10 H 3.415175 5.370123 4.705330 2.486774 0.000000 11 H 2.158723 4.705330 5.370123 4.312368 2.484902 12 H 1.088414 2.804029 4.618128 4.995156 4.312368 13 H 2.932043 1.109886 3.414224 5.290517 5.903426 14 H 4.415545 3.414224 1.109886 2.944572 5.023936 15 S 3.963685 1.779870 1.779870 4.472505 5.984875 16 O 4.712653 2.638760 2.638760 5.148394 6.672922 17 O 4.922419 2.641380 2.641380 5.341725 6.954677 18 H 4.465700 3.538625 1.109653 2.803350 4.937064 19 H 2.852615 1.109653 3.538625 5.364854 5.897707 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023936 2.944573 0.000000 14 H 5.903427 5.290517 3.867560 0.000000 15 S 5.984875 4.472505 2.429024 2.429024 0.000000 16 O 6.672922 5.148394 3.463244 3.463244 1.446150 17 O 6.954677 5.341725 2.704605 2.704605 1.446649 18 H 5.897707 5.364854 4.388950 1.750167 2.428906 19 H 4.937064 2.803350 1.750167 4.388950 2.428906 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720277 3.369184 0.000000 19 H 2.720277 3.369184 4.188635 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): 2.5256236 0.6775287 0.6016387 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 341.0491099165 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 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) = -0.101355761040 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000029901 -0.000011404 0.000137142 2 6 0.000029902 0.000011401 0.000137138 3 6 0.000015803 -0.000019307 -0.000037123 4 6 -0.000005664 0.000008642 -0.000222552 5 6 -0.000005665 -0.000008635 -0.000222573 6 6 0.000015806 0.000019308 -0.000037122 7 6 0.000020483 -0.000015484 0.000284388 8 6 0.000020485 0.000015479 0.000284388 9 1 0.000001203 -0.000001732 -0.000003256 10 1 -0.000011022 -0.000003261 -0.000030968 11 1 -0.000011021 0.000003261 -0.000030974 12 1 0.000001204 0.000001731 -0.000003261 13 1 0.000007306 -0.000002575 0.000056541 14 1 0.000007307 0.000002565 0.000056541 15 16 -0.000073989 -0.000000010 0.000041481 16 8 -0.000434153 0.000000022 -0.000208959 17 8 0.000381197 -0.000000002 -0.000236748 18 1 0.000005458 -0.000032575 0.000017955 19 1 0.000005460 0.000032576 0.000017962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434153 RMS 0.000115339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039227160 at pt 143 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78283 # OF POINTS ALONG THE PATH = 81 # 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 0.740940 -0.709730 -0.123696 2 6 0 0.740968 0.709703 -0.123679 3 6 0 1.944828 1.409101 -0.170469 4 6 0 3.152760 0.697800 -0.213733 5 6 0 3.152732 -0.697921 -0.213751 6 6 0 1.944771 -1.409175 -0.170504 7 6 0 -0.604370 -1.348086 -0.053817 8 6 0 -0.604316 1.348111 -0.053785 9 1 0 1.950316 2.497503 -0.170227 10 1 0 4.095768 1.242380 -0.246108 11 1 0 4.095719 -1.242538 -0.246139 12 1 0 1.950216 -2.497577 -0.170288 13 1 0 -0.821601 -1.942834 -0.965409 14 1 0 -0.821523 1.942890 -0.965362 15 16 0 -1.746294 0.000033 0.161341 16 8 0 -2.235964 0.000026 1.522114 17 8 0 -2.701735 0.000065 -0.924906 18 1 0 -0.664612 2.087144 0.771831 19 1 0 -0.664696 -2.087136 0.771781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793943 2.413501 1.402470 0.000000 5 C 2.413501 2.793943 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490718 2.459534 3.756873 4.281033 3.816294 8 C 2.459534 1.490718 2.552541 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161148 3.191564 4.418204 4.830476 4.232035 14 H 3.191564 2.161148 2.927368 4.232035 4.830476 15 S 2.602180 2.602180 3.964839 4.962689 4.962689 16 O 3.474824 3.474824 4.725394 5.704244 5.704244 17 O 3.605240 3.605240 4.913766 5.938662 5.938662 18 H 3.255772 2.162161 2.856020 4.180185 4.827015 19 H 2.162161 3.255772 4.463309 4.827015 4.180185 6 7 8 9 10 6 C 0.000000 7 C 2.552541 0.000000 8 C 3.756873 2.696197 0.000000 9 H 3.906682 4.618282 2.803713 0.000000 10 H 3.415150 5.370176 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370176 4.312357 2.484919 12 H 1.088416 2.803713 4.618282 4.995081 4.312357 13 H 2.927368 1.109916 3.421782 5.294566 5.902838 14 H 4.418203 3.421781 1.109916 2.936483 5.018744 15 S 3.964839 1.779806 1.779806 4.473502 5.986579 16 O 4.725394 2.638762 2.638762 5.160073 6.690358 17 O 4.913766 2.641069 2.641069 5.333696 6.943354 18 H 4.463309 3.533572 1.109706 2.809576 4.940754 19 H 2.856020 1.109706 3.533572 5.361398 5.897779 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018744 2.936482 0.000000 14 H 5.902838 5.294566 3.885723 0.000000 15 S 5.986579 4.473502 2.428858 2.428858 0.000000 16 O 6.690358 5.160073 3.458742 3.458742 1.446195 17 O 6.943354 5.333696 2.703960 2.703960 1.446651 18 H 5.897779 5.361398 4.391283 1.750220 2.428738 19 H 4.940754 2.809577 1.750220 4.391283 2.428738 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718112 3.374120 0.000000 19 H 2.718112 3.374120 4.174281 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): 2.5259783 0.6771934 0.6013132 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 341.0296364817 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 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) = -0.101412492799 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000027393 -0.000011607 0.000122286 2 6 0.000027392 0.000011601 0.000122287 3 6 0.000012635 -0.000019092 -0.000033222 4 6 -0.000009373 0.000008566 -0.000198551 5 6 -0.000009373 -0.000008562 -0.000198533 6 6 0.000012633 0.000019092 -0.000033222 7 6 0.000017020 -0.000013881 0.000254787 8 6 0.000017020 0.000013872 0.000254785 9 1 0.000000955 -0.000001714 -0.000002909 10 1 -0.000011339 -0.000003250 -0.000027540 11 1 -0.000011341 0.000003252 -0.000027535 12 1 0.000000954 0.000001715 -0.000002904 13 1 0.000006982 -0.000000277 0.000053147 14 1 0.000006980 0.000000284 0.000053147 15 16 -0.000067347 0.000000012 0.000037364 16 8 -0.000381695 0.000000000 -0.000199311 17 8 0.000350720 -0.000000009 -0.000201360 18 1 0.000004892 -0.000031338 0.000013646 19 1 0.000004892 0.000031336 0.000013639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381695 RMS 0.000103427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043929431 at pt 143 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02712 # OF POINTS ALONG THE PATH = 82 # 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 0.741701 -0.709703 -0.117650 2 6 0 0.741730 0.709676 -0.117633 3 6 0 1.945315 1.409065 -0.172107 4 6 0 3.152926 0.697808 -0.223517 5 6 0 3.152898 -0.697928 -0.223533 6 6 0 1.945258 -1.409139 -0.172141 7 6 0 -0.603063 -1.348390 -0.041299 8 6 0 -0.603009 1.348415 -0.041266 9 1 0 1.950775 2.497470 -0.171951 10 1 0 4.095688 1.242388 -0.262413 11 1 0 4.095638 -1.242546 -0.262443 12 1 0 1.950675 -2.497544 -0.172011 13 1 0 -0.820094 -1.951846 -0.947229 14 1 0 -0.820016 1.951903 -0.947182 15 16 0 -1.746731 0.000033 0.161884 16 8 0 -2.250896 0.000026 1.517400 17 8 0 -2.690563 0.000065 -0.934462 18 1 0 -0.662128 2.079837 0.791250 19 1 0 -0.662211 -2.079830 0.791199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459661 3.756980 4.281073 3.816222 8 C 2.459661 1.490685 2.552401 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164858 13 H 2.161094 3.195501 4.420862 4.830043 4.228559 14 H 3.195501 2.161094 2.922750 4.228559 4.830043 15 S 2.602722 2.602722 3.965870 4.964077 4.964077 16 O 3.483209 3.483209 4.737933 5.720052 5.720051 17 O 3.598805 3.598805 4.904879 5.927787 5.927787 18 H 3.252440 2.161995 2.859501 4.182630 4.827027 19 H 2.161995 3.252440 4.460890 4.827027 4.182630 6 7 8 9 10 6 C 0.000000 7 C 2.552401 0.000000 8 C 3.756980 2.696806 0.000000 9 H 3.906613 4.618419 2.803429 0.000000 10 H 3.415127 5.370222 4.705093 2.486778 0.000000 11 H 2.158713 4.705093 5.370222 4.312348 2.484934 12 H 1.088419 2.803429 4.618419 4.995014 4.312348 13 H 2.922750 1.109942 3.429231 5.298602 5.902289 14 H 4.420863 3.429231 1.109942 2.928465 5.013627 15 S 3.965870 1.779749 1.779749 4.474392 5.988099 16 O 4.737933 2.638774 2.638774 5.171574 6.707483 17 O 4.904879 2.640782 2.640782 5.325455 6.931683 18 H 4.460889 3.528366 1.109754 2.815925 4.944526 19 H 2.859501 1.109754 3.528366 5.357894 5.897867 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013627 2.928465 0.000000 14 H 5.902289 5.298602 3.903749 0.000000 15 S 5.988099 4.474392 2.428708 2.428708 0.000000 16 O 6.707483 5.171573 3.454186 3.454186 1.446239 17 O 6.931683 5.325456 2.703475 2.703476 1.446649 18 H 5.897866 5.357894 4.393374 1.750268 2.428590 19 H 4.944526 2.815925 1.750268 4.393374 2.428590 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716080 3.379065 0.000000 19 H 2.716080 3.379065 4.159667 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): 2.5262928 0.6768944 0.6010228 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 341.0122602859 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 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) = -0.101462911537 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 0.000025014 -0.000011781 0.000107659 2 6 0.000025016 0.000011780 0.000107660 3 6 0.000009844 -0.000018896 -0.000029342 4 6 -0.000012455 0.000008495 -0.000174827 5 6 -0.000012455 -0.000008489 -0.000174843 6 6 0.000009848 0.000018897 -0.000029344 7 6 0.000013639 -0.000012427 0.000225350 8 6 0.000013641 0.000012423 0.000225353 9 1 0.000000735 -0.000001699 -0.000002560 10 1 -0.000011594 -0.000003240 -0.000024150 11 1 -0.000011593 0.000003241 -0.000024154 12 1 0.000000737 0.000001699 -0.000002563 13 1 0.000006666 0.000001958 0.000049716 14 1 0.000006668 -0.000001967 0.000049716 15 16 -0.000061481 -0.000000010 0.000033330 16 8 -0.000330355 0.000000018 -0.000188766 17 8 0.000319452 0.000000000 -0.000166996 18 1 0.000004334 -0.000030038 0.000009376 19 1 0.000004338 0.000030038 0.000009384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330355 RMS 0.000091700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049744228 at pt 143 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27142 # OF POINTS ALONG THE PATH = 83 # 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 0.742440 -0.709680 -0.111611 2 6 0 0.742468 0.709653 -0.111594 3 6 0 1.945725 1.409034 -0.173744 4 6 0 3.152962 0.697815 -0.233286 5 6 0 3.152934 -0.697935 -0.233303 6 6 0 1.945668 -1.409107 -0.173779 7 6 0 -0.601768 -1.348659 -0.028762 8 6 0 -0.601714 1.348684 -0.028729 9 1 0 1.951159 2.497441 -0.173673 10 1 0 4.095432 1.242395 -0.278691 11 1 0 4.095382 -1.242552 -0.278722 12 1 0 1.951059 -2.497514 -0.173734 13 1 0 -0.818610 -1.960786 -0.928927 14 1 0 -0.818531 1.960841 -0.928880 15 16 0 -1.747110 0.000033 0.162422 16 8 0 -2.265716 0.000027 1.512525 17 8 0 -2.679219 0.000065 -0.943901 18 1 0 -0.659663 2.072402 0.810632 19 1 0 -0.659746 -2.072395 0.810582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429036 1.402426 7 C 1.490656 2.459772 3.757074 4.281108 3.816158 8 C 2.459772 1.490656 2.552277 3.816158 4.281107 9 H 3.427896 2.158928 1.088421 2.164841 3.414417 10 H 3.883434 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427896 3.906552 3.414417 2.164841 13 H 2.161053 3.199413 4.423520 4.829644 4.225144 14 H 3.199413 2.161053 2.918190 4.225144 4.829643 15 S 2.603199 2.603199 3.966776 4.965298 4.965298 16 O 3.491490 3.491490 4.750267 5.735576 5.735576 17 O 3.592241 3.592241 4.895757 5.916600 5.916600 18 H 3.249062 2.161842 2.863058 4.185136 4.827055 19 H 2.161842 3.249062 4.458444 4.827055 4.185136 6 7 8 9 10 6 C 0.000000 7 C 2.552277 0.000000 8 C 3.757074 2.697343 0.000000 9 H 3.906552 4.618541 2.803179 0.000000 10 H 3.415107 5.370262 4.704993 2.486780 0.000000 11 H 2.158709 4.704993 5.370262 4.312340 2.484947 12 H 1.088421 2.803179 4.618541 4.994955 4.312340 13 H 2.918190 1.109963 3.436567 5.302623 5.901778 14 H 4.423520 3.436567 1.109963 2.920524 5.008587 15 S 3.966776 1.779699 1.779699 4.475175 5.989435 16 O 4.750267 2.638796 2.638796 5.182892 6.724294 17 O 4.895757 2.640518 2.640518 5.317004 6.919666 18 H 4.458444 3.523009 1.109799 2.822393 4.948380 19 H 2.863058 1.109799 3.523009 5.354342 5.897971 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008587 2.920524 0.000000 14 H 5.901778 5.302623 3.921628 0.000000 15 S 5.989435 4.475175 2.428573 2.428573 0.000000 16 O 6.724295 5.182892 3.449579 3.449579 1.446281 17 O 6.919666 5.317004 2.703152 2.703152 1.446644 18 H 5.897971 5.354342 4.395218 1.750311 2.428462 19 H 4.948380 2.822394 1.750311 4.395218 2.428462 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714185 3.384017 0.000000 19 H 2.714185 3.384017 4.144797 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): 2.5265679 0.6766316 0.6007677 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 340.9969831543 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 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) = -0.101507080605 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000022778 -0.000011961 0.000093236 2 6 0.000022778 0.000011956 0.000093236 3 6 0.000007414 -0.000018724 -0.000025485 4 6 -0.000014909 0.000008417 -0.000151422 5 6 -0.000014909 -0.000008414 -0.000151408 6 6 0.000007412 0.000018725 -0.000025478 7 6 0.000010356 -0.000011158 0.000196060 8 6 0.000010355 0.000011151 0.000196060 9 1 0.000000547 -0.000001686 -0.000002228 10 1 -0.000011782 -0.000003232 -0.000020806 11 1 -0.000011783 0.000003233 -0.000020804 12 1 0.000000546 0.000001686 -0.000002226 13 1 0.000006360 0.000004161 0.000046244 14 1 0.000006359 -0.000004155 0.000046245 15 16 -0.000056296 0.000000013 0.000029286 16 8 -0.000280146 -0.000000003 -0.000177187 17 8 0.000287340 -0.000000008 -0.000133671 18 1 0.000003791 -0.000028682 0.000005177 19 1 0.000003790 0.000028681 0.000005172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287340 RMS 0.000080157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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 21 Maximum DWI gradient std dev = 0.057122407 at pt 143 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.51572 # OF POINTS ALONG THE PATH = 84 # 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 0.743156 -0.709659 -0.105579 2 6 0 0.743184 0.709632 -0.105561 3 6 0 1.946057 1.409006 -0.175381 4 6 0 3.152866 0.697821 -0.243042 5 6 0 3.152838 -0.697941 -0.243059 6 6 0 1.946001 -1.409080 -0.175415 7 6 0 -0.600487 -1.348892 -0.016208 8 6 0 -0.600433 1.348916 -0.016175 9 1 0 1.951468 2.497415 -0.175394 10 1 0 4.095000 1.242401 -0.294946 11 1 0 4.094950 -1.242558 -0.294975 12 1 0 1.951368 -2.497489 -0.175454 13 1 0 -0.817149 -1.969648 -0.910509 14 1 0 -0.817070 1.969703 -0.910460 15 16 0 -1.747429 0.000033 0.162956 16 8 0 -2.280422 0.000027 1.507489 17 8 0 -2.667703 0.000065 -0.953220 18 1 0 -0.657220 2.064841 0.829975 19 1 0 -0.657303 -2.064835 0.829924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757156 4.281138 3.816103 8 C 2.459869 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161026 3.203299 4.426175 4.829277 4.221791 14 H 3.203299 2.161027 2.913691 4.221791 4.829277 15 S 2.603611 2.603611 3.967559 4.966350 4.966350 16 O 3.499666 3.499666 4.762394 5.750816 5.750816 17 O 3.585549 3.585549 4.886403 5.905103 5.905103 18 H 3.245638 2.161701 2.866690 4.187704 4.827101 19 H 2.161701 3.245638 4.455973 4.827101 4.187704 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757156 2.697808 0.000000 9 H 3.906499 4.618646 2.802962 0.000000 10 H 3.415089 5.370296 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370296 4.312332 2.484958 12 H 1.088422 2.802962 4.618646 4.994904 4.312332 13 H 2.913691 1.109979 3.443787 5.306626 5.901303 14 H 4.426175 3.443787 1.109979 2.912663 5.003624 15 S 3.967559 1.779656 1.779656 4.475851 5.990587 16 O 4.762394 2.638829 2.638829 5.194028 6.740791 17 O 4.886403 2.640277 2.640277 5.308344 6.907306 18 H 4.455973 3.517502 1.109839 2.828982 4.952317 19 H 2.866690 1.109839 3.517502 5.350745 5.898095 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003624 2.912663 0.000000 14 H 5.901304 5.306627 3.939351 0.000000 15 S 5.990587 4.475851 2.428455 2.428455 0.000000 16 O 6.740791 5.194028 3.444924 3.444924 1.446323 17 O 6.907306 5.308344 2.702988 2.702988 1.446635 18 H 5.898094 5.350745 4.396813 1.750348 2.428354 19 H 4.952317 2.828981 1.750348 4.396813 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712428 3.388972 0.000000 19 H 2.712428 3.388972 4.129677 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): 2.5268040 0.6764050 0.6005476 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 340.9837987840 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 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) = -0.101545055802 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000020655 -0.000012090 0.000078970 2 6 0.000020656 0.000012089 0.000078972 3 6 0.000005370 -0.000018576 -0.000021634 4 6 -0.000016770 0.000008370 -0.000128245 5 6 -0.000016771 -0.000008365 -0.000128258 6 6 0.000005374 0.000018576 -0.000021644 7 6 0.000007138 -0.000010032 0.000166906 8 6 0.000007139 0.000010029 0.000166906 9 1 0.000000386 -0.000001674 -0.000001888 10 1 -0.000011906 -0.000003224 -0.000017499 11 1 -0.000011904 0.000003225 -0.000017501 12 1 0.000000387 0.000001674 -0.000001890 13 1 0.000006064 0.000006300 0.000042732 14 1 0.000006065 -0.000006309 0.000042731 15 16 -0.000051893 -0.000000011 0.000025400 16 8 -0.000230930 0.000000018 -0.000164809 17 8 0.000254433 -0.000000001 -0.000101291 18 1 0.000003252 -0.000027268 0.000001017 19 1 0.000003254 0.000027269 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254433 RMS 0.000068824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066847993 at pt 286 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.76002 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001428 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 0.697377 -0.732689 -0.667275 2 6 0 0.697475 0.732743 -0.667337 3 6 0 1.846424 1.414208 -0.077520 4 6 0 2.895948 0.725081 0.426708 5 6 0 2.895927 -0.725270 0.426592 6 6 0 1.846321 -1.414286 -0.077616 7 6 0 -0.429408 -1.421840 -1.023543 8 6 0 -0.429207 1.421979 -1.023629 9 1 0 1.828431 2.504089 -0.077756 10 1 0 3.763475 1.231281 0.848975 11 1 0 3.763510 -1.231563 0.848635 12 1 0 1.828311 -2.504167 -0.078068 13 1 0 -1.142396 -1.089283 -1.772408 14 1 0 -1.142242 1.089396 -1.772448 15 16 0 -1.775464 0.000157 0.359293 16 8 0 -1.377072 -0.000028 1.724194 17 8 0 -3.084200 -0.000223 -0.202203 18 1 0 -0.543614 2.475993 -0.798433 19 1 0 -0.543962 -2.475845 -0.798322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465431 0.000000 3 C 2.505451 1.460261 0.000000 4 C 2.855802 2.455662 1.353012 0.000000 5 C 2.455651 2.855814 2.435765 1.450351 0.000000 6 C 1.460255 2.505464 2.828494 2.435765 1.353012 7 C 1.368028 2.457433 3.757331 4.215506 3.694043 8 C 2.457391 1.367993 2.464484 3.694022 4.215488 9 H 3.479015 2.182735 1.090030 2.135169 3.438412 10 H 3.944255 3.456602 2.137040 1.089564 2.181545 11 H 3.456593 3.944266 3.396040 2.181546 1.089565 12 H 2.182730 3.479024 3.918416 3.438413 2.135172 13 H 2.175602 2.815331 4.251253 4.943303 4.612609 14 H 2.815244 2.175553 3.451146 4.612590 4.943238 15 S 2.775941 2.775983 3.912597 4.727806 4.727861 16 O 3.249501 3.249634 3.954385 4.524152 4.524187 17 O 3.879835 3.880033 5.131005 6.056713 6.056649 18 H 3.442804 2.143924 2.712818 4.049351 4.855843 19 H 2.143989 3.442871 4.622338 4.855883 4.049415 6 7 8 9 10 6 C 0.000000 7 C 2.464503 0.000000 8 C 3.757308 2.843819 0.000000 9 H 3.918416 4.626583 2.676298 0.000000 10 H 3.396038 5.303361 4.595824 2.494647 0.000000 11 H 2.137041 4.595848 5.303351 4.307880 2.462844 12 H 1.090029 2.676312 4.626564 5.008255 4.307880 13 H 3.451141 1.086161 2.715832 4.960845 6.026959 14 H 4.251163 2.715751 1.086167 3.701113 5.563996 15 S 3.912654 2.397119 2.397177 4.410073 5.695199 16 O 3.954353 3.235688 3.235905 4.448919 5.357924 17 O 5.130803 3.121461 3.121920 5.515525 7.036493 18 H 4.622298 3.905998 1.083858 2.479266 4.776429 19 H 2.712890 1.083870 3.906016 5.563021 5.916957 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 5.563994 3.701052 0.000000 14 H 6.026884 4.960726 2.178680 0.000000 15 S 5.695334 4.410228 2.476248 2.476234 0.000000 16 O 5.358066 4.448970 3.669847 3.669945 1.421855 17 O 7.036448 5.515244 2.724371 2.724727 1.424103 18 H 5.916935 5.562998 3.744111 1.797140 2.997924 19 H 4.776507 2.479364 1.797087 3.744036 2.997875 16 17 18 19 16 O 0.000000 17 O 2.573965 0.000000 18 H 3.631664 3.597459 0.000000 19 H 3.631367 3.596787 4.951838 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): 1.9899022 0.6992665 0.6531907 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 337.4191461527 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= -0.014232 0.000001 -0.026964 Rot= 0.999997 0.000009 0.002400 0.000001 Ang= 0.28 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) = 0.376811820917E-02 A.U. after 20 cycles NFock= 19 Conv=0.71D-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=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153223 -0.000152017 -0.000159908 2 6 0.000177789 0.000126157 -0.000131033 3 6 -0.000002025 0.000139220 0.000085550 4 6 0.000054278 -0.000021332 0.000117441 5 6 0.000055715 0.000021592 0.000117199 6 6 -0.000000516 -0.000138377 0.000081637 7 6 0.001481333 -0.001539948 -0.002357600 8 6 0.001454327 0.001554067 -0.002371128 9 1 0.000015142 0.000010471 0.000023793 10 1 0.000002440 -0.000008812 0.000009859 11 1 0.000000866 0.000008948 0.000012652 12 1 0.000013129 -0.000010703 0.000027981 13 1 0.000086639 -0.000103454 0.000232851 14 1 0.000086694 0.000109718 0.000232525 15 16 -0.003908954 -0.000011667 0.004249185 16 8 0.000243569 0.000003511 0.000984459 17 8 -0.000431968 0.000005307 -0.000398453 18 1 0.000255905 0.000149854 -0.000379918 19 1 0.000262414 -0.000142534 -0.000377092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249185 RMS 0.000989613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003909 at pt 21 Maximum DWI gradient std dev = 0.055307633 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 86 # 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 0.696077 -0.734857 -0.668880 2 6 0 0.696158 0.734898 -0.668890 3 6 0 1.847426 1.414759 -0.076482 4 6 0 2.895771 0.725865 0.427149 5 6 0 2.895742 -0.726053 0.427053 6 6 0 1.847329 -1.414840 -0.076584 7 6 0 -0.417913 -1.430123 -1.036588 8 6 0 -0.417733 1.430278 -1.036678 9 1 0 1.829311 2.504734 -0.076369 10 1 0 3.763765 1.230932 0.849846 11 1 0 3.763744 -1.231212 0.849625 12 1 0 1.829153 -2.504814 -0.076579 13 1 0 -1.147742 -1.088593 -1.764239 14 1 0 -1.147588 1.088773 -1.764310 15 16 0 -1.783959 0.000131 0.368556 16 8 0 -1.376111 -0.000011 1.728677 17 8 0 -3.086226 -0.000195 -0.203895 18 1 0 -0.527197 2.486788 -0.821601 19 1 0 -0.527480 -2.486615 -0.821467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469755 0.000000 3 C 2.509460 1.462387 0.000000 4 C 2.858959 2.457576 1.351757 0.000000 5 C 2.457575 2.858958 2.436307 1.451918 0.000000 6 C 1.462386 2.509461 2.829599 2.436308 1.351757 7 C 1.363663 2.462453 3.761239 4.215604 3.690294 8 C 2.462449 1.363662 2.460317 3.690298 4.215612 9 H 3.482849 2.183446 1.090126 2.134302 3.439287 10 H 3.947350 3.458732 2.136407 1.089578 2.182203 11 H 3.458730 3.947349 3.395749 2.182204 1.089578 12 H 2.183444 3.482850 3.919616 3.439288 2.134303 13 H 2.173616 2.815116 4.252802 4.944132 4.613346 14 H 2.815083 2.173608 3.453279 4.613345 4.944106 15 S 2.786945 2.786962 3.922523 4.736032 4.736070 16 O 3.253036 3.253108 3.956180 4.524362 4.524388 17 O 3.880948 3.881109 5.134126 6.058851 6.058787 18 H 3.449452 2.142204 2.709849 4.046843 4.857777 19 H 2.142202 3.449452 4.627732 4.857748 4.046829 6 7 8 9 10 6 C 0.000000 7 C 2.460317 0.000000 8 C 3.761247 2.860401 0.000000 9 H 3.919615 4.631969 2.669430 0.000000 10 H 3.395749 5.303422 4.591692 2.494505 0.000000 11 H 2.136406 4.591691 5.303435 4.307759 2.462145 12 H 1.090126 2.669435 4.631979 5.009548 4.307759 13 H 3.453268 1.085711 2.721575 4.962232 6.027980 14 H 4.252766 2.721552 1.085708 3.703514 5.565556 15 S 3.922568 2.426136 2.426227 4.418904 5.702960 16 O 3.956169 3.257307 3.257514 4.450468 5.357788 17 O 5.133945 3.139739 3.140165 5.518464 7.039064 18 H 4.627756 3.924329 1.083722 2.471604 4.773182 19 H 2.709846 1.083724 3.924336 5.569848 5.918466 11 12 13 14 15 11 H 0.000000 12 H 2.494506 0.000000 13 H 5.565548 3.703482 0.000000 14 H 6.027950 4.962186 2.177366 0.000000 15 S 5.703038 4.418990 2.477682 2.477747 0.000000 16 O 5.357864 4.450472 3.665736 3.665874 1.419953 17 O 7.038991 5.518176 2.716063 2.716443 1.422533 18 H 5.918505 5.569877 3.749266 1.796672 3.029750 19 H 4.773174 2.471620 1.796666 3.749252 3.029654 16 17 18 19 16 O 0.000000 17 O 2.580567 0.000000 18 H 3.661794 3.621502 0.000000 19 H 3.661503 3.620892 4.973403 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): 1.9744928 0.6972348 0.6517079 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 337.1105865495 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000257 0.000001 -0.000269 Rot= 1.000000 0.000001 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318083441755E-02 A.U. after 16 cycles NFock= 15 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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.04D-08 Max=5.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.93D-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 -0.000051338 -0.000357509 -0.000337369 2 6 -0.000053653 0.000358733 -0.000336240 3 6 0.000140999 0.000160307 0.000195959 4 6 0.000025354 0.000083695 0.000162005 5 6 0.000024233 -0.000083620 0.000165021 6 6 0.000141385 -0.000160303 0.000196197 7 6 0.002755650 -0.002283477 -0.003678391 8 6 0.002756027 0.002282586 -0.003676118 9 1 0.000020828 0.000013907 0.000035885 10 1 0.000002605 -0.000010711 0.000024362 11 1 0.000002297 0.000010748 0.000025091 12 1 0.000020787 -0.000013877 0.000036005 13 1 0.000011672 -0.000082018 0.000244775 14 1 0.000011260 0.000081828 0.000244394 15 16 -0.006247139 -0.000005966 0.006827868 16 8 0.000335875 0.000002131 0.001653304 17 8 -0.000713063 0.000003622 -0.000607203 18 1 0.000408117 0.000217133 -0.000587603 19 1 0.000408104 -0.000217208 -0.000587945 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827868 RMS 0.001589499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003099 at pt 14 Maximum DWI gradient std dev = 0.030150421 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48846 # OF POINTS ALONG THE PATH = 87 # 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 0.695114 -0.736674 -0.670382 2 6 0 0.695192 0.736716 -0.670388 3 6 0 1.848345 1.415206 -0.075595 4 6 0 2.895672 0.726491 0.427679 5 6 0 2.895640 -0.726680 0.427591 6 6 0 1.848248 -1.415287 -0.075696 7 6 0 -0.406759 -1.438027 -1.049802 8 6 0 -0.406581 1.438179 -1.049887 9 1 0 1.830110 2.505259 -0.074910 10 1 0 3.763907 1.230618 0.851017 11 1 0 3.763877 -1.230896 0.850819 12 1 0 1.829951 -2.505338 -0.075115 13 1 0 -1.151788 -1.088875 -1.757579 14 1 0 -1.151636 1.089057 -1.757648 15 16 0 -1.792533 0.000125 0.377965 16 8 0 -1.375272 -0.000006 1.733365 17 8 0 -3.088246 -0.000188 -0.205528 18 1 0 -0.509776 2.497417 -0.846153 19 1 0 -0.510056 -2.497249 -0.846030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473390 0.000000 3 C 2.512827 1.464202 0.000000 4 C 2.861651 2.459262 1.350743 0.000000 5 C 2.459260 2.861653 2.436739 1.453171 0.000000 6 C 1.464201 2.512830 2.830493 2.436739 1.350743 7 C 1.360140 2.467339 3.765039 4.215940 3.687078 8 C 2.467335 1.360138 2.456515 3.687083 4.215948 9 H 3.486105 2.184119 1.090205 2.133549 3.439954 10 H 3.949985 3.460581 2.135898 1.089582 2.182702 11 H 3.460579 3.949986 3.395491 2.182703 1.089583 12 H 2.184118 3.486107 3.920588 3.439955 2.133550 13 H 2.171886 2.815333 4.254443 4.944981 4.613873 14 H 2.815303 2.171878 3.454788 4.613872 4.944959 15 S 2.798266 2.798283 3.932450 4.744402 4.744436 16 O 3.256866 3.256932 3.958140 4.524774 4.524797 17 O 3.882308 3.882464 5.137135 6.061047 6.060984 18 H 3.455720 2.140773 2.706599 4.044244 4.859433 19 H 2.140773 3.455720 4.632810 4.859405 4.044229 6 7 8 9 10 6 C 0.000000 7 C 2.456514 0.000000 8 C 3.765046 2.876207 0.000000 9 H 3.920587 4.637187 2.663086 0.000000 10 H 3.395491 5.303700 4.587972 2.494318 0.000000 11 H 2.135898 4.587970 5.303712 4.307584 2.461514 12 H 1.090205 2.663088 4.637196 5.010597 4.307583 13 H 3.454778 1.085322 2.728033 4.963959 6.029003 14 H 4.254411 2.728011 1.085320 3.705138 5.566663 15 S 3.932492 2.455030 2.455122 4.427678 5.710685 16 O 3.958131 3.279016 3.279212 4.452043 5.357624 17 O 5.136958 3.157619 3.158032 5.521282 7.041532 18 H 4.632833 3.942056 1.083578 2.463727 4.769648 19 H 2.706595 1.083579 3.942063 5.576386 5.919773 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566657 3.705107 0.000000 14 H 6.028976 4.963916 2.177932 0.000000 15 S 5.710753 4.427755 2.481335 2.481404 0.000000 16 O 5.357688 4.452049 3.663642 3.663775 1.418174 17 O 7.041456 5.521000 2.709976 2.710349 1.421033 18 H 5.919809 5.576413 3.755578 1.796186 3.062744 19 H 4.769638 2.463738 1.796179 3.755565 3.062644 16 17 18 19 16 O 0.000000 17 O 2.587197 0.000000 18 H 3.693254 3.646497 0.000000 19 H 3.692980 3.645905 4.994666 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): 1.9592705 0.6951256 0.6502362 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 336.7985981590 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238018126834E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-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 -0.000080556 -0.000411675 -0.000429777 2 6 -0.000081239 0.000411744 -0.000428678 3 6 0.000208451 0.000147443 0.000221430 4 6 0.000028588 0.000103982 0.000214953 5 6 0.000027793 -0.000103771 0.000217182 6 6 0.000208536 -0.000147298 0.000221955 7 6 0.003403152 -0.002600991 -0.004501951 8 6 0.003402277 0.002600278 -0.004500156 9 1 0.000022947 0.000012964 0.000043123 10 1 0.000000948 -0.000010493 0.000036122 11 1 0.000000728 0.000010531 0.000036648 12 1 0.000022917 -0.000012952 0.000043256 13 1 0.000007709 -0.000089619 0.000217729 14 1 0.000007647 0.000089676 0.000217741 15 16 -0.007667556 -0.000003983 0.008437761 16 8 0.000335042 0.000001472 0.002128784 17 8 -0.000876692 0.000002777 -0.000696946 18 1 0.000514601 0.000252902 -0.000739458 19 1 0.000514707 -0.000252985 -0.000739718 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437761 RMS 0.001946767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002223 at pt 67 Maximum DWI gradient std dev = 0.016372559 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73270 # OF POINTS ALONG THE PATH = 88 # 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 0.694484 -0.738176 -0.671838 2 6 0 0.694560 0.738218 -0.671842 3 6 0 1.849209 1.415542 -0.074847 4 6 0 2.895652 0.726980 0.428306 5 6 0 2.895617 -0.727168 0.428224 6 6 0 1.849113 -1.415623 -0.074946 7 6 0 -0.395917 -1.445423 -1.063222 8 6 0 -0.395742 1.445573 -1.063301 9 1 0 1.830849 2.505656 -0.073436 10 1 0 3.763944 1.230349 0.852419 11 1 0 3.763907 -1.230626 0.852237 12 1 0 1.830688 -2.505736 -0.073637 13 1 0 -1.154432 -1.089881 -1.752645 14 1 0 -1.154281 1.090067 -1.752712 15 16 0 -1.801172 0.000122 0.387519 16 8 0 -1.374624 -0.000004 1.738301 17 8 0 -3.090266 -0.000182 -0.207043 18 1 0 -0.491581 2.507678 -0.871996 19 1 0 -0.491858 -2.507514 -0.871881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476394 0.000000 3 C 2.515610 1.465737 0.000000 4 C 2.863938 2.460743 1.349934 0.000000 5 C 2.460741 2.863940 2.437059 1.454148 0.000000 6 C 1.465736 2.515613 2.831165 2.437058 1.349934 7 C 1.357334 2.471965 3.768634 4.216447 3.684359 8 C 2.471962 1.357332 2.453110 3.684364 4.216455 9 H 3.488819 2.184737 1.090269 2.132894 3.440428 10 H 3.952219 3.462179 2.135492 1.089580 2.183072 11 H 3.462177 3.952221 3.395255 2.183073 1.089580 12 H 2.184736 3.488821 3.921322 3.440428 2.132895 13 H 2.170329 2.815822 4.256056 4.945777 4.614179 14 H 2.815793 2.170321 3.455737 4.614177 4.945756 15 S 2.809915 2.809931 3.942396 4.752909 4.752940 16 O 3.261116 3.261179 3.960351 4.525467 4.525487 17 O 3.883942 3.884094 5.140056 6.063304 6.063240 18 H 3.461557 2.139621 2.703240 4.041660 4.860855 19 H 2.139621 3.461557 4.637481 4.860829 4.041645 6 7 8 9 10 6 C 0.000000 7 C 2.453108 0.000000 8 C 3.768642 2.890997 0.000000 9 H 3.921322 4.642111 2.657313 0.000000 10 H 3.395254 5.304139 4.584680 2.494088 0.000000 11 H 2.135493 4.584677 5.304150 4.307365 2.460975 12 H 1.090269 2.657313 4.642119 5.011392 4.307364 13 H 3.455729 1.084923 2.734837 4.965836 6.029946 14 H 4.256026 2.734817 1.084921 3.706057 5.567345 15 S 3.942434 2.483745 2.483836 4.436413 5.718401 16 O 3.960344 3.300854 3.301042 4.453738 5.357559 17 O 5.139882 3.175103 3.175508 5.523989 7.043924 18 H 4.637502 3.958879 1.083443 2.455888 4.765991 19 H 2.703234 1.083444 3.958885 5.582504 5.920868 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567340 3.706029 0.000000 14 H 6.029921 4.965796 2.179948 0.000000 15 S 5.718462 4.436485 2.487304 2.487376 0.000000 16 O 5.357616 4.453745 3.663744 3.663875 1.416530 17 O 7.043845 5.523712 2.706249 2.706617 1.419601 18 H 5.920902 5.582529 3.762624 1.795676 3.096650 19 H 4.765979 2.455894 1.795670 3.762613 3.096551 16 17 18 19 16 O 0.000000 17 O 2.593799 0.000000 18 H 3.725840 3.672151 0.000000 19 H 3.725579 3.671573 5.015191 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): 1.9442606 0.6929300 0.6487811 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 336.4838762617 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146214094764E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048317 -0.000396865 -0.000487477 2 6 -0.000048799 0.000396822 -0.000486706 3 6 0.000241481 0.000114043 0.000211591 4 6 0.000040757 0.000096619 0.000262728 5 6 0.000040139 -0.000096349 0.000264494 6 6 0.000241487 -0.000113909 0.000212268 7 6 0.003697239 -0.002621006 -0.004950170 8 6 0.003696499 0.002620107 -0.004948295 9 1 0.000022631 0.000010063 0.000046232 10 1 -0.000001609 -0.000009242 0.000046371 11 1 -0.000001773 0.000009284 0.000046771 12 1 0.000022610 -0.000010054 0.000046368 13 1 0.000021053 -0.000096550 0.000166322 14 1 0.000020995 0.000096592 0.000166347 15 16 -0.008398051 -0.000002616 0.009317551 16 8 0.000255973 0.000001003 0.002441639 17 8 -0.000956658 0.000002166 -0.000691446 18 1 0.000577128 0.000255046 -0.000832161 19 1 0.000577214 -0.000255154 -0.000832428 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317551 RMS 0.002128655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011090037 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97696 # OF POINTS ALONG THE PATH = 89 # 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 0.694157 -0.739412 -0.673313 2 6 0 0.694232 0.739454 -0.673314 3 6 0 1.850040 1.415771 -0.074216 4 6 0 2.895695 0.727361 0.429035 5 6 0 2.895659 -0.727548 0.428958 6 6 0 1.849943 -1.415851 -0.074313 7 6 0 -0.385325 -1.452235 -1.076849 8 6 0 -0.385152 1.452383 -1.076923 9 1 0 1.831531 2.505933 -0.071975 10 1 0 3.763882 1.230129 0.854053 11 1 0 3.763840 -1.230404 0.853883 12 1 0 1.831369 -2.506012 -0.072171 13 1 0 -1.155814 -1.091328 -1.749381 14 1 0 -1.155664 1.091515 -1.749447 15 16 0 -1.809850 0.000119 0.397203 16 8 0 -1.374231 -0.000002 1.743489 17 8 0 -3.092283 -0.000179 -0.208399 18 1 0 -0.472878 2.517355 -0.898844 19 1 0 -0.473152 -2.517195 -0.898737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478866 0.000000 3 C 2.517895 1.467043 0.000000 4 C 2.865897 2.462064 1.349283 0.000000 5 C 2.462062 2.865899 2.437277 1.454909 0.000000 6 C 1.467042 2.517898 2.831622 2.437276 1.349283 7 C 1.355080 2.476245 3.771948 4.217040 3.682049 8 C 2.476241 1.355078 2.450070 3.682054 4.217048 9 H 3.491058 2.185293 1.090322 2.132317 3.440741 10 H 3.954130 3.463576 2.135167 1.089570 2.183349 11 H 3.463575 3.954133 3.395032 2.183350 1.089571 12 H 2.185292 3.491061 3.921828 3.440741 2.132317 13 H 2.168907 2.816443 4.257567 4.946499 4.614318 14 H 2.816416 2.168899 3.456269 4.614315 4.946479 15 S 2.821872 2.821888 3.952354 4.761518 4.761546 16 O 3.265867 3.265926 3.962876 4.526490 4.526508 17 O 3.885838 3.885987 5.142905 6.065600 6.065536 18 H 3.466895 2.138677 2.699897 4.039136 4.862046 19 H 2.138677 3.466896 4.641689 4.862022 4.039121 6 7 8 9 10 6 C 0.000000 7 C 2.450067 0.000000 8 C 3.771954 2.904618 0.000000 9 H 3.921828 4.646646 2.652088 0.000000 10 H 3.395030 5.304656 4.581762 2.493830 0.000000 11 H 2.135167 4.581758 5.304666 4.307116 2.460533 12 H 1.090322 2.652086 4.646653 5.011945 4.307115 13 H 3.456262 1.084531 2.741638 4.967716 6.030790 14 H 4.257539 2.741620 1.084529 3.706457 5.567707 15 S 3.952390 2.512257 2.512346 4.445097 5.726091 16 O 3.962869 3.322833 3.323013 4.455617 5.357660 17 O 5.142733 3.192224 3.192620 5.526585 7.046236 18 H 4.641708 3.974544 1.083316 2.448293 4.762324 19 H 2.699890 1.083317 3.974549 5.588105 5.921753 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567703 3.706431 0.000000 14 H 6.030767 4.967678 2.182843 0.000000 15 S 5.726148 4.445165 2.495364 2.495438 0.000000 16 O 5.357710 4.455624 3.665902 3.666031 1.415009 17 O 7.046156 5.526311 2.704652 2.705017 1.418233 18 H 5.921784 5.588127 3.769934 1.795199 3.131087 19 H 4.762311 2.448296 1.795194 3.769923 3.130990 16 17 18 19 16 O 0.000000 17 O 2.600301 0.000000 18 H 3.759182 3.698104 0.000000 19 H 3.758931 3.697538 5.034550 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): 1.9294984 0.6906505 0.6473489 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 336.1681704509 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493223619515E-03 A.U. after 14 cycles NFock= 13 Conv=0.77D-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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 0.000017232 -0.000349960 -0.000533197 2 6 0.000016862 0.000349802 -0.000532583 3 6 0.000255201 0.000074767 0.000185774 4 6 0.000053908 0.000078971 0.000304937 5 6 0.000053413 -0.000078670 0.000306394 6 6 0.000255177 -0.000074653 0.000186511 7 6 0.003762331 -0.002451402 -0.005137138 8 6 0.003761679 0.002450471 -0.005135304 9 1 0.000021135 0.000006570 0.000046261 10 1 -0.000004401 -0.000007551 0.000054837 11 1 -0.000004528 0.000007594 0.000055160 12 1 0.000021117 -0.000006560 0.000046403 13 1 0.000042462 -0.000097502 0.000107226 14 1 0.000042413 0.000097528 0.000107250 15 16 -0.008637883 -0.000001634 0.009674431 16 8 0.000119979 0.000000641 0.002631965 17 8 -0.000979852 0.000001696 -0.000617500 18 1 0.000601840 0.000234521 -0.000875579 19 1 0.000601915 -0.000234629 -0.000875848 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674431 RMS 0.002189393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008583299 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22122 # OF POINTS ALONG THE PATH = 90 # 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 0.694128 -0.740424 -0.674871 2 6 0 0.694202 0.740466 -0.674871 3 6 0 1.850854 1.415903 -0.073686 4 6 0 2.895787 0.727658 0.429876 5 6 0 2.895750 -0.727844 0.429802 6 6 0 1.850758 -1.415982 -0.073781 7 6 0 -0.374938 -1.458401 -1.090692 8 6 0 -0.374766 1.458545 -1.090761 9 1 0 1.832162 2.506102 -0.070544 10 1 0 3.763723 1.229955 0.855926 11 1 0 3.763677 -1.230229 0.855765 12 1 0 1.832001 -2.506181 -0.070736 13 1 0 -1.156038 -1.092944 -1.747737 14 1 0 -1.155889 1.093133 -1.747801 15 16 0 -1.818545 0.000118 0.407007 16 8 0 -1.374156 -0.000001 1.748938 17 8 0 -3.094295 -0.000175 -0.209549 18 1 0 -0.453943 2.526269 -0.926421 19 1 0 -0.454215 -2.526114 -0.926323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480889 0.000000 3 C 2.519758 1.468156 0.000000 4 C 2.867583 2.463251 1.348755 0.000000 5 C 2.463250 2.867586 2.437408 1.455502 0.000000 6 C 1.468156 2.519761 2.831885 2.437407 1.348754 7 C 1.353256 2.480117 3.774927 4.217657 3.680084 8 C 2.480114 1.353254 2.447376 3.680089 4.217664 9 H 3.492887 2.185781 1.090364 2.131802 3.440926 10 H 3.955773 3.464808 2.134905 1.089556 2.183560 11 H 3.464807 3.955776 3.394817 2.183561 1.089556 12 H 2.185780 3.492890 3.922130 3.440926 2.131803 13 H 2.167585 2.817058 4.258892 4.947108 4.614321 14 H 2.817032 2.167577 3.456494 4.614318 4.947089 15 S 2.834146 2.834161 3.962323 4.770195 4.770223 16 O 3.271219 3.271276 3.965783 4.527895 4.527910 17 O 3.888012 3.888159 5.145701 6.067923 6.067859 18 H 3.471689 2.137899 2.696695 4.036736 4.863028 19 H 2.137898 3.471690 4.645410 4.863006 4.036721 6 7 8 9 10 6 C 0.000000 7 C 2.447372 0.000000 8 C 3.774932 2.916946 0.000000 9 H 3.922130 4.650729 2.647405 0.000000 10 H 3.394815 5.305195 4.579185 2.493556 0.000000 11 H 2.134905 4.579180 5.305204 4.306851 2.460184 12 H 1.090364 2.647401 4.650734 5.012283 4.306851 13 H 3.456487 1.084151 2.748108 4.969451 6.031497 14 H 4.258864 2.748090 1.084149 3.706497 5.567827 15 S 3.962358 2.540547 2.540633 4.453726 5.733737 16 O 3.965776 3.344976 3.345150 4.457751 5.357990 17 O 5.145531 3.209009 3.209398 5.529081 7.048465 18 H 4.645427 3.988837 1.083195 2.441150 4.758771 19 H 2.696687 1.083196 3.988842 5.593128 5.922454 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567824 3.706474 0.000000 14 H 6.031476 4.969416 2.186076 0.000000 15 S 5.733789 4.453791 2.505318 2.505392 0.000000 16 O 5.358036 4.457757 3.669991 3.670118 1.413598 17 O 7.048383 5.528808 2.704996 2.705357 1.416926 18 H 5.922482 5.593147 3.777062 1.794790 3.165692 19 H 4.758757 2.441149 1.794785 3.777052 3.165598 16 17 18 19 16 O 0.000000 17 O 2.606635 0.000000 18 H 3.792939 3.724015 0.000000 19 H 3.792698 3.723460 5.052383 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): 1.9150002 0.6882867 0.6459432 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 335.8525892006 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 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) = -0.481157446416E-03 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099627 -0.000293388 -0.000579406 2 6 0.000099325 0.000293156 -0.000578892 3 6 0.000259102 0.000038621 0.000154425 4 6 0.000063553 0.000059959 0.000341681 5 6 0.000063149 -0.000059648 0.000342911 6 6 0.000259068 -0.000038531 0.000155184 7 6 0.003681725 -0.002168855 -0.005140765 8 6 0.003681144 0.002167953 -0.005139022 9 1 0.000019172 0.000003311 0.000044224 10 1 -0.000007177 -0.000005804 0.000061727 11 1 -0.000007278 0.000005848 0.000061993 12 1 0.000019158 -0.000003303 0.000044369 13 1 0.000065180 -0.000090558 0.000048541 14 1 0.000065140 0.000090575 0.000048565 15 16 -0.008532678 -0.000000906 0.009660098 16 8 -0.000054453 0.000000354 0.002730901 17 8 -0.000966210 0.000001319 -0.000497250 18 1 0.000596193 0.000200325 -0.000879512 19 1 0.000596261 -0.000200428 -0.000879772 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660098 RMS 0.002167507 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= -0.0001835330 Current lowest Hessian eigenvalue = 0.0000547922 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007305605 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46549 # OF POINTS ALONG THE PATH = 91 # 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 0.694409 -0.741248 -0.676582 2 6 0 0.694482 0.741289 -0.676580 3 6 0 1.851670 1.415953 -0.073245 4 6 0 2.895915 0.727890 0.430841 5 6 0 2.895876 -0.728075 0.430771 6 6 0 1.851573 -1.416033 -0.073338 7 6 0 -0.364725 -1.463866 -1.104761 8 6 0 -0.364555 1.464008 -1.104825 9 1 0 1.832753 2.506181 -0.069156 10 1 0 3.763464 1.229824 0.858057 11 1 0 3.763415 -1.230097 0.857904 12 1 0 1.832591 -2.506259 -0.069343 13 1 0 -1.155184 -1.094479 -1.747668 14 1 0 -1.155035 1.094669 -1.747731 15 16 0 -1.827232 0.000118 0.416918 16 8 0 -1.374469 -0.000001 1.754665 17 8 0 -3.096308 -0.000173 -0.210450 18 1 0 -0.435052 2.534276 -0.954461 19 1 0 -0.435322 -2.534125 -0.954371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482537 0.000000 3 C 2.521267 1.469105 0.000000 4 C 2.869038 2.464319 1.348325 0.000000 5 C 2.464318 2.869040 2.437469 1.455964 0.000000 6 C 1.469104 2.521269 2.831986 2.437468 1.348325 7 C 1.351769 2.483539 3.777538 4.218251 3.678419 8 C 2.483536 1.351768 2.445019 3.678424 4.218257 9 H 3.494365 2.186199 1.090399 2.131344 3.441012 10 H 3.957188 3.465894 2.134695 1.089538 2.183723 11 H 3.465894 3.957190 3.394612 2.183724 1.089538 12 H 2.186199 3.494367 3.922261 3.441012 2.131345 13 H 2.166331 2.817541 4.259945 4.947557 4.614210 14 H 2.817516 2.166323 3.456501 4.614206 4.947539 15 S 2.846759 2.846773 3.972300 4.778908 4.778934 16 O 3.277295 3.277350 3.969150 4.529736 4.529750 17 O 3.890502 3.890647 5.148468 6.070260 6.070196 18 H 3.475911 2.137257 2.693750 4.034530 4.863834 19 H 2.137257 3.475912 4.648638 4.863815 4.034516 6 7 8 9 10 6 C 0.000000 7 C 2.445015 0.000000 8 C 3.777542 2.927874 0.000000 9 H 3.922261 4.654316 2.643274 0.000000 10 H 3.394610 5.305710 4.576929 2.493282 0.000000 11 H 2.134695 4.576925 5.305718 4.306584 2.459920 12 H 1.090399 2.643269 4.654320 5.012440 4.306583 13 H 3.456496 1.083790 2.753942 4.970907 6.032021 14 H 4.259919 2.753925 1.083789 3.706326 5.567767 15 S 3.972334 2.568595 2.568677 4.462299 5.741311 16 O 3.969142 3.367313 3.367481 4.460218 5.358612 17 O 5.148299 3.225482 3.225866 5.531493 7.050607 18 H 4.648653 4.001584 1.083076 2.434645 4.755455 19 H 2.693741 1.083077 4.001589 5.597540 5.923007 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567765 3.706305 0.000000 14 H 6.032000 4.970873 2.189148 0.000000 15 S 5.741361 4.462363 2.516987 2.517061 0.000000 16 O 5.358654 4.460221 3.675908 3.676034 1.412289 17 O 7.050524 5.531223 2.707122 2.707481 1.415678 18 H 5.923031 5.597557 3.783600 1.794469 3.200126 19 H 4.755442 2.434642 1.794464 3.783590 3.200036 16 17 18 19 16 O 0.000000 17 O 2.612739 0.000000 18 H 3.826804 3.749569 0.000000 19 H 3.826573 3.749023 5.068401 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): 1.9007704 0.6858373 0.6445658 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 335.5377873889 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 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) = -0.143049514276E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190302 -0.000238234 -0.000631187 2 6 0.000190046 0.000237965 -0.000630744 3 6 0.000258527 0.000010471 0.000122071 4 6 0.000067627 0.000043265 0.000373555 5 6 0.000067296 -0.000042961 0.000374614 6 6 0.000258495 -0.000010406 0.000122819 7 6 0.003508975 -0.001828151 -0.005015968 8 6 0.003508445 0.001827309 -0.005014344 9 1 0.000017148 0.000000722 0.000040905 10 1 -0.000009888 -0.000004247 0.000067410 11 1 -0.000009974 0.000004291 0.000067636 12 1 0.000017134 -0.000000719 0.000041048 13 1 0.000085884 -0.000076507 -0.000005408 14 1 0.000085856 0.000076523 -0.000005386 15 16 -0.008189311 -0.000000369 0.009385568 16 8 -0.000251542 0.000000126 0.002762918 17 8 -0.000930356 0.000001018 -0.000348596 18 1 0.000567637 0.000159730 -0.000853335 19 1 0.000567700 -0.000159828 -0.000853577 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385568 RMS 0.002090393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006530602 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70975 # OF POINTS ALONG THE PATH = 92 # 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 0.695026 -0.741915 -0.678519 2 6 0 0.695099 0.741955 -0.678516 3 6 0 1.852503 1.415943 -0.072886 4 6 0 2.896062 0.728071 0.431946 5 6 0 2.896023 -0.728255 0.431879 6 6 0 1.852406 -1.416022 -0.072977 7 6 0 -0.354669 -1.468586 -1.119054 8 6 0 -0.354500 1.468726 -1.119114 9 1 0 1.833314 2.506189 -0.067822 10 1 0 3.763095 1.229729 0.860477 11 1 0 3.763044 -1.230000 0.860331 12 1 0 1.833151 -2.506268 -0.068004 13 1 0 -1.153310 -1.095708 -1.749138 14 1 0 -1.153162 1.095900 -1.749200 15 16 0 -1.835883 0.000117 0.426923 16 8 0 -1.375240 -0.000001 1.760691 17 8 0 -3.098328 -0.000171 -0.211053 18 1 0 -0.416469 2.541267 -0.982704 19 1 0 -0.416737 -2.541119 -0.982621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483870 0.000000 3 C 2.522478 1.469909 0.000000 4 C 2.870287 2.465270 1.347976 0.000000 5 C 2.465270 2.870289 2.437479 1.456325 0.000000 6 C 1.469908 2.522480 2.831966 2.437478 1.347976 7 C 1.350549 2.486480 3.779760 4.218786 3.677021 8 C 2.486476 1.350548 2.442999 3.677025 4.218792 9 H 3.495544 2.186550 1.090427 2.130941 3.441029 10 H 3.958400 3.466846 2.134527 1.089516 2.183852 11 H 3.466846 3.958402 3.394419 2.183853 1.089516 12 H 2.186550 3.495546 3.922262 3.441028 2.130941 13 H 2.165120 2.817775 4.260648 4.947799 4.613995 14 H 2.817751 2.165112 3.456368 4.613991 4.947781 15 S 2.859741 2.859754 3.982281 4.787614 4.787639 16 O 3.284232 3.284286 3.973062 4.532071 4.532083 17 O 3.893359 3.893503 5.151233 6.072602 6.072537 18 H 3.479545 2.136735 2.691162 4.032589 4.864506 19 H 2.136735 3.479546 4.651388 4.864488 4.032576 6 7 8 9 10 6 C 0.000000 7 C 2.442994 0.000000 8 C 3.779764 2.937312 0.000000 9 H 3.922262 4.657381 2.639711 0.000000 10 H 3.394417 5.306169 4.574986 2.493020 0.000000 11 H 2.134527 4.574981 5.306175 4.306326 2.459729 12 H 1.090427 2.639706 4.657384 5.012458 4.306325 13 H 3.456363 1.083454 2.758867 4.971963 6.032312 14 H 4.260624 2.758852 1.083452 3.706075 5.567577 15 S 3.982315 2.596369 2.596447 4.470814 5.748780 16 O 3.973053 3.389873 3.390036 4.463100 5.359581 17 O 5.151065 3.241662 3.242040 5.533846 7.052656 18 H 4.651401 4.012646 1.082955 2.428943 4.752495 19 H 2.691154 1.082956 4.012650 5.601332 5.923454 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567576 3.706055 0.000000 14 H 6.032292 4.971931 2.191608 0.000000 15 S 5.748828 4.470876 2.530214 2.530288 0.000000 16 O 5.359618 4.463101 3.683575 3.683701 1.411074 17 O 7.052572 5.533577 2.710904 2.711261 1.414489 18 H 5.923475 5.601346 3.789188 1.794246 3.234072 19 H 4.752481 2.428938 1.794241 3.789178 3.233987 16 17 18 19 16 O 0.000000 17 O 2.618551 0.000000 18 H 3.860504 3.774482 0.000000 19 H 3.860281 3.773945 5.082386 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): 1.8868056 0.6833006 0.6432173 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 335.2240896157 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 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) = -0.233502313688E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283717 -0.000189350 -0.000689118 2 6 0.000283495 0.000189055 -0.000688737 3 6 0.000256510 -0.000007919 0.000089965 4 6 0.000065417 0.000030071 0.000401285 5 6 0.000065138 -0.000029782 0.000402209 6 6 0.000256479 0.000007966 0.000090685 7 6 0.003279952 -0.001468675 -0.004802069 8 6 0.003279472 0.001467917 -0.004800590 9 1 0.000015324 -0.000001040 0.000036814 10 1 -0.000012618 -0.000003012 0.000072290 11 1 -0.000012691 0.000003054 0.000072484 12 1 0.000015313 0.000001043 0.000036952 13 1 0.000102940 -0.000057289 -0.000052383 14 1 0.000102915 0.000057298 -0.000052364 15 16 -0.007686958 0.000000050 0.008932847 16 8 -0.000458076 -0.000000067 0.002746777 17 8 -0.000882730 0.000000764 -0.000185781 18 1 0.000523172 0.000118268 -0.000805520 19 1 0.000523231 -0.000118351 -0.000805746 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932847 RMS 0.001977804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006029374 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95400 # OF POINTS ALONG THE PATH = 93 # 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 0.696015 -0.742450 -0.680757 2 6 0 0.696087 0.742490 -0.680754 3 6 0 1.853370 1.415894 -0.072611 4 6 0 2.896211 0.728213 0.433211 5 6 0 2.896171 -0.728396 0.433145 6 6 0 1.853273 -1.415973 -0.072700 7 6 0 -0.344766 -1.472527 -1.133562 8 6 0 -0.344599 1.472664 -1.133617 9 1 0 1.833857 2.506150 -0.066553 10 1 0 3.762598 1.229662 0.863232 11 1 0 3.762545 -1.229932 0.863093 12 1 0 1.833694 -2.506229 -0.066730 13 1 0 -1.150468 -1.096437 -1.752113 14 1 0 -1.150320 1.096629 -1.752174 15 16 0 -1.844467 0.000118 0.437000 16 8 0 -1.376545 -0.000001 1.767039 17 8 0 -3.100366 -0.000170 -0.211314 18 1 0 -0.398443 2.547169 -1.010896 19 1 0 -0.398710 -2.547025 -1.010822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484940 0.000000 3 C 2.523442 1.470583 0.000000 4 C 2.871348 2.466104 1.347694 0.000000 5 C 2.466103 2.871350 2.437458 1.456609 0.000000 6 C 1.470583 2.523444 2.831866 2.437457 1.347693 7 C 1.349544 2.488917 3.781586 4.219238 3.675864 8 C 2.488913 1.349543 2.441316 3.675868 4.219242 9 H 3.496475 2.186838 1.090448 2.130592 3.441003 10 H 3.959427 3.467668 2.134394 1.089493 2.183955 11 H 3.467668 3.959429 3.394243 2.183956 1.089493 12 H 2.186838 3.496476 3.922176 3.441002 2.130592 13 H 2.163934 2.817663 4.260936 4.947788 4.613686 14 H 2.817641 2.163926 3.456157 4.613682 4.947771 15 S 2.873123 2.873134 3.992258 4.796266 4.796290 16 O 3.292179 3.292231 3.977615 4.534958 4.534968 17 O 3.896648 3.896790 5.154025 6.074940 6.074875 18 H 3.482589 2.136319 2.689020 4.030979 4.865087 19 H 2.136318 3.482590 4.653690 4.865072 4.030967 6 7 8 9 10 6 C 0.000000 7 C 2.441312 0.000000 8 C 3.781588 2.945190 0.000000 9 H 3.922176 4.659911 2.636738 0.000000 10 H 3.394241 5.306548 4.573350 2.492783 0.000000 11 H 2.134394 4.573345 5.306553 4.306087 2.459594 12 H 1.090448 2.636733 4.659914 5.012379 4.306086 13 H 3.456153 1.083146 2.762651 4.972518 6.032329 14 H 4.260913 2.762636 1.083145 3.705858 5.567299 15 S 3.992291 2.623823 2.623897 4.479266 5.756095 16 O 3.977605 3.412680 3.412838 4.466490 5.360945 17 O 5.153858 3.257561 3.257934 5.536168 7.054603 18 H 4.653701 4.021925 1.082830 2.424176 4.749995 19 H 2.689011 1.082831 4.021929 5.604514 5.923844 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567299 3.705841 0.000000 14 H 6.032309 4.972489 2.193065 0.000000 15 S 5.756141 4.479328 2.544854 2.544928 0.000000 16 O 5.360979 4.466489 3.692928 3.693052 1.409948 17 O 7.054517 5.535900 2.716241 2.716597 1.413363 18 H 5.923863 5.604526 3.793522 1.794124 3.267240 19 H 4.749982 2.424170 1.794119 3.793513 3.267161 16 17 18 19 16 O 0.000000 17 O 2.624012 0.000000 18 H 3.893801 3.798507 0.000000 19 H 3.893585 3.797978 5.094194 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): 1.8730978 0.6806757 0.6418975 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 334.9115982550 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 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) = -0.318288419010E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375176 -0.000148322 -0.000750912 2 6 0.000374980 0.000148018 -0.000750586 3 6 0.000254788 -0.000016971 0.000057693 4 6 0.000056967 0.000020423 0.000425589 5 6 0.000056728 -0.000020156 0.000426402 6 6 0.000254757 0.000017002 0.000058370 7 6 0.003019848 -0.001118838 -0.004528294 8 6 0.003019412 0.001118172 -0.004526971 9 1 0.000013878 -0.000001999 0.000032160 10 1 -0.000015460 -0.000002137 0.000076667 11 1 -0.000015521 0.000002176 0.000076836 12 1 0.000013866 0.000002001 0.000032291 13 1 0.000115709 -0.000035355 -0.000091228 14 1 0.000115686 0.000035359 -0.000091211 15 16 -0.007085288 0.000000380 0.008363809 16 8 -0.000663147 -0.000000230 0.002696541 17 8 -0.000830543 0.000000545 -0.000020057 18 1 0.000469055 0.000079841 -0.000743446 19 1 0.000469110 -0.000079909 -0.000743652 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363809 RMS 0.001844253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005659580 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19825 # OF POINTS ALONG THE PATH = 94 # 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 0.697410 -0.742875 -0.683372 2 6 0 0.697482 0.742914 -0.683367 3 6 0 1.854290 1.415826 -0.072432 4 6 0 2.896342 0.728326 0.434656 5 6 0 2.896302 -0.728509 0.434594 6 6 0 1.854193 -1.415905 -0.072518 7 6 0 -0.335022 -1.475668 -1.148258 8 6 0 -0.334856 1.475803 -1.148310 9 1 0 1.834400 2.506084 -0.065374 10 1 0 3.761946 1.229615 0.866379 11 1 0 3.761890 -1.229883 0.866246 12 1 0 1.834237 -2.506163 -0.065546 13 1 0 -1.146709 -1.096510 -1.756546 14 1 0 -1.146561 1.096703 -1.756606 15 16 0 -1.852941 0.000118 0.447122 16 8 0 -1.378461 -0.000002 1.773734 17 8 0 -3.102435 -0.000169 -0.211184 18 1 0 -0.381196 2.551952 -1.038795 19 1 0 -0.381461 -2.551812 -1.038728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524205 1.471142 0.000000 4 C 2.872233 2.466815 1.347467 0.000000 5 C 2.466815 2.872234 2.437424 1.456835 0.000000 6 C 1.471142 2.524206 2.831732 2.437423 1.347467 7 C 1.348711 2.490842 3.783018 4.219588 3.674931 8 C 2.490838 1.348710 2.439973 3.674935 4.219592 9 H 3.497200 2.187069 1.090462 2.130299 3.440958 10 H 3.960281 3.468362 2.134290 1.089470 2.184039 11 H 3.468361 3.960282 3.394088 2.184040 1.089470 12 H 2.187068 3.497201 3.922047 3.440958 2.130299 13 H 2.162761 2.817132 4.260759 4.947490 4.613291 14 H 2.817110 2.162754 3.455921 4.613285 4.947474 15 S 2.886927 2.886938 4.002215 4.804804 4.804827 16 O 3.301283 3.301334 3.982910 4.538450 4.538459 17 O 3.900436 3.900576 5.156880 6.077264 6.077199 18 H 3.485054 2.135999 2.687385 4.029755 4.865623 19 H 2.135999 3.485056 4.655584 4.865610 4.029744 6 7 8 9 10 6 C 0.000000 7 C 2.439969 0.000000 8 C 3.783020 2.951471 0.000000 9 H 3.922046 4.661907 2.634369 0.000000 10 H 3.394087 5.306832 4.572020 2.492583 0.000000 11 H 2.134290 4.572016 5.306836 4.305878 2.459498 12 H 1.090462 2.634364 4.661909 5.012247 4.305877 13 H 3.455918 1.082871 2.765113 4.972500 6.032038 14 H 4.260737 2.765099 1.082870 3.705773 5.566971 15 S 4.002249 2.650898 2.650968 4.487650 5.763193 16 O 3.982899 3.435752 3.435906 4.470488 5.362745 17 O 5.156714 3.273191 3.273559 5.538493 7.056432 18 H 4.655593 4.029372 1.082699 2.420438 4.748041 19 H 2.687376 1.082700 4.029375 5.607118 5.924225 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566971 3.705757 0.000000 14 H 6.032019 4.972473 2.193213 0.000000 15 S 5.763237 4.487712 2.560764 2.560837 0.000000 16 O 5.362775 4.470483 3.703906 3.704030 1.408912 17 O 7.056346 5.538226 2.723045 2.723398 1.412303 18 H 5.924240 5.607128 3.796374 1.794097 3.299369 19 H 4.748029 2.420430 1.794093 3.796365 3.299295 16 17 18 19 16 O 0.000000 17 O 2.629066 0.000000 18 H 3.926490 3.821439 0.000000 19 H 3.926281 3.820918 5.103764 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): 1.8596363 0.6779634 0.6406055 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 334.6002733146 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 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) = -0.396808157512E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460213 -0.000115064 -0.000812726 2 6 0.000460042 0.000114765 -0.000812450 3 6 0.000254283 -0.000018487 0.000024218 4 6 0.000042814 0.000013886 0.000446995 5 6 0.000042607 -0.000013645 0.000447713 6 6 0.000254252 0.000018505 0.000024849 7 6 0.002747087 -0.000799010 -0.004216926 8 6 0.002746696 0.000798439 -0.004215767 9 1 0.000012946 -0.000002304 0.000026961 10 1 -0.000018498 -0.000001600 0.000080719 11 1 -0.000018549 0.000001636 0.000080864 12 1 0.000012937 0.000002306 0.000027081 13 1 0.000124071 -0.000013141 -0.000121463 14 1 0.000124047 0.000013140 -0.000121447 15 16 -0.006430230 0.000000652 0.007726113 16 8 -0.000857901 -0.000000375 0.002622485 17 8 -0.000778311 0.000000351 0.000139869 18 1 0.000410721 0.000046920 -0.000673452 19 1 0.000410772 -0.000046971 -0.000673636 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726113 RMS 0.001700529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005330704 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.44249 # OF POINTS ALONG THE PATH = 95 # 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 0.699246 -0.743208 -0.686430 2 6 0 0.699317 0.743246 -0.686425 3 6 0 1.855281 1.415761 -0.072369 4 6 0 2.896432 0.728419 0.436309 5 6 0 2.896390 -0.728600 0.436248 6 6 0 1.855184 -1.415840 -0.072453 7 6 0 -0.325448 -1.478014 -1.163102 8 6 0 -0.325283 1.478147 -1.163149 9 1 0 1.834969 2.506012 -0.064325 10 1 0 3.761105 1.229579 0.869983 11 1 0 3.761047 -1.229846 0.869856 12 1 0 1.834806 -2.506090 -0.064492 13 1 0 -1.142092 -1.095828 -1.762363 14 1 0 -1.141945 1.096022 -1.762422 15 16 0 -1.861260 0.000119 0.457252 16 8 0 -1.381060 -0.000003 1.780798 17 8 0 -3.104547 -0.000168 -0.210620 18 1 0 -0.364909 2.555628 -1.066169 19 1 0 -0.365172 -2.555490 -1.066109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486455 0.000000 3 C 2.524804 1.471596 0.000000 4 C 2.872952 2.467400 1.347288 0.000000 5 C 2.467400 2.872953 2.437393 1.457019 0.000000 6 C 1.471596 2.524806 2.831601 2.437392 1.347288 7 C 1.348018 2.492260 3.784073 4.219830 3.674205 8 C 2.492257 1.348018 2.438966 3.674208 4.219833 9 H 3.497758 2.187249 1.090470 2.130064 3.440916 10 H 3.960970 3.468929 2.134210 1.089447 2.184106 11 H 3.468929 3.960971 3.393960 2.184107 1.089447 12 H 2.187248 3.497760 3.921912 3.440915 2.130064 13 H 2.161597 2.816137 4.260095 4.946889 4.612818 14 H 2.816117 2.161589 3.455703 4.612812 4.946873 15 S 2.901161 2.901170 4.012134 4.813158 4.813180 16 O 3.311683 3.311733 3.989050 4.542597 4.542604 17 O 3.904785 3.904924 5.159832 6.079564 6.079498 18 H 3.486968 2.135769 2.686295 4.028954 4.866157 19 H 2.135769 3.486970 4.657120 4.866146 4.028944 6 7 8 9 10 6 C 0.000000 7 C 2.438962 0.000000 8 C 3.784074 2.956161 0.000000 9 H 3.921912 4.663387 2.632605 0.000000 10 H 3.393959 5.307014 4.570993 2.492430 0.000000 11 H 2.134210 4.570989 5.307017 4.305705 2.459425 12 H 1.090470 2.632600 4.663387 5.012102 4.305705 13 H 3.455701 1.082630 2.766150 4.971869 6.031426 14 H 4.260074 2.766137 1.082629 3.705891 5.566623 15 S 4.012167 2.677525 2.677590 4.495959 5.770000 16 O 3.989037 3.459101 3.459251 4.475202 5.365009 17 O 5.159666 3.288562 3.288926 5.540863 7.058126 18 H 4.657128 4.034999 1.082561 2.417771 4.746691 19 H 2.686287 1.082562 4.035002 5.609189 5.924640 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566625 3.705877 0.000000 14 H 6.031408 4.971843 2.191850 0.000000 15 S 5.770042 4.496021 2.577789 2.577861 0.000000 16 O 5.365035 4.475194 3.716440 3.716565 1.407965 17 O 7.058039 5.540596 2.731228 2.731579 1.411317 18 H 5.924653 5.609197 3.797609 1.794159 3.330240 19 H 4.746680 2.417763 1.794154 3.797600 3.330173 16 17 18 19 16 O 0.000000 17 O 2.633658 0.000000 18 H 3.958413 3.843133 0.000000 19 H 3.958210 3.842618 5.111118 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): 1.8464080 0.6751674 0.6393399 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 334.2899975812 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 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) = -0.468892395099E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-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 0.000534676 -0.000088810 -0.000869990 2 6 0.000534527 0.000088530 -0.000869763 3 6 0.000255304 -0.000014940 -0.000011434 4 6 0.000023871 0.000009815 0.000465784 5 6 0.000023694 -0.000009605 0.000466415 6 6 0.000255272 0.000014948 -0.000010856 7 6 0.002475457 -0.000522952 -0.003885667 8 6 0.002475101 0.000522470 -0.003884667 9 1 0.000012640 -0.000002143 0.000021120 10 1 -0.000021751 -0.000001342 0.000084465 11 1 -0.000021798 0.000001375 0.000084596 12 1 0.000012629 0.000002145 0.000021234 13 1 0.000128277 0.000007157 -0.000143160 14 1 0.000128259 -0.000007157 -0.000143148 15 16 -0.005757391 0.000000868 0.007057155 16 8 -0.001035290 -0.000000498 0.002532188 17 8 -0.000728803 0.000000181 0.000287240 18 1 0.000352639 0.000020722 -0.000600674 19 1 0.000352686 -0.000020763 -0.000600835 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057155 RMS 0.001554661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 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 33 Maximum DWI gradient std dev = 0.004994475 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68673 # OF POINTS ALONG THE PATH = 96 # 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 0.701544 -0.743466 -0.689989 2 6 0 0.701614 0.743503 -0.689983 3 6 0 1.856364 1.415712 -0.072454 4 6 0 2.896453 0.728496 0.438193 5 6 0 2.896411 -0.728676 0.438135 6 6 0 1.856267 -1.415791 -0.072536 7 6 0 -0.316058 -1.479599 -1.178034 8 6 0 -0.315895 1.479730 -1.178077 9 1 0 1.835598 2.505948 -0.063466 10 1 0 3.760034 1.229547 0.874109 11 1 0 3.759974 -1.229813 0.873988 12 1 0 1.835434 -2.506027 -0.063628 13 1 0 -1.136696 -1.094356 -1.769460 14 1 0 -1.136550 1.094549 -1.769518 15 16 0 -1.869370 0.000121 0.467346 16 8 0 -1.384411 -0.000005 1.788247 17 8 0 -3.106716 -0.000168 -0.209584 18 1 0 -0.349706 2.558255 -1.092810 19 1 0 -0.349967 -2.558120 -1.092757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 C 1.347439 2.493197 3.784779 4.219964 3.673669 8 C 2.493194 1.347439 2.438280 3.673672 4.219966 9 H 3.498186 2.187386 1.090471 2.129885 3.440890 10 H 3.961508 3.469374 2.134150 1.089425 2.184160 11 H 3.469374 3.961508 3.393861 2.184161 1.089425 12 H 2.187386 3.498187 3.921805 3.440890 2.129886 13 H 2.160441 2.814672 4.258953 4.945989 4.612282 14 H 2.814653 2.160434 3.455532 4.612277 4.945974 15 S 2.915809 2.915816 4.021987 4.821250 4.821272 16 O 3.323491 3.323541 3.996134 4.547434 4.547439 17 O 3.909747 3.909885 5.162914 6.081826 6.081760 18 H 3.488374 2.135619 2.685754 4.028590 4.866723 19 H 2.135619 3.488376 4.658354 4.866714 4.028582 6 7 8 9 10 6 C 0.000000 7 C 2.438277 0.000000 8 C 3.784779 2.959329 0.000000 9 H 3.921805 4.664383 2.631426 0.000000 10 H 3.393859 5.307098 4.570258 2.492328 0.000000 11 H 2.134150 4.570254 5.307100 4.305573 2.459360 12 H 1.090471 2.631420 4.664384 5.011975 4.305572 13 H 3.455531 1.082425 2.765749 4.970627 6.030501 14 H 4.258933 2.765737 1.082424 3.706255 5.566284 15 S 4.022021 2.703631 2.703691 4.504189 5.776429 16 O 3.996118 3.482728 3.482875 4.480747 5.367751 17 O 5.162749 3.303692 3.304052 5.543324 7.059663 18 H 4.658360 4.038893 1.082418 2.416162 4.745966 19 H 2.685747 1.082419 4.038896 5.610787 5.925124 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566286 3.706243 0.000000 14 H 6.030483 4.970603 2.188905 0.000000 15 S 5.776470 4.504252 2.595764 2.595836 0.000000 16 O 5.367774 4.480735 3.730448 3.730573 1.407112 17 O 7.059574 5.543057 2.740700 2.741050 1.410411 18 H 5.925135 5.610793 3.797206 1.794294 3.359690 19 H 4.745957 2.416154 1.794290 3.797198 3.359629 16 17 18 19 16 O 0.000000 17 O 2.637738 0.000000 18 H 3.989460 3.863511 0.000000 19 H 3.989262 3.863002 5.116375 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): 1.8333969 0.6722946 0.6380986 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 333.9805878840 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 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) = -0.534676433676E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-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 0.000595150 -0.000068425 -0.000918387 2 6 0.000595022 0.000068170 -0.000918206 3 6 0.000257689 -0.000008908 -0.000049657 4 6 0.000001349 0.000007526 0.000481860 5 6 0.000001194 -0.000007345 0.000482419 6 6 0.000257651 0.000008910 -0.000049128 7 6 0.002215129 -0.000298466 -0.003548657 8 6 0.002214815 0.000298068 -0.003547813 9 1 0.000013013 -0.000001712 0.000014576 10 1 -0.000025189 -0.000001285 0.000087808 11 1 -0.000025230 0.000001314 0.000087921 12 1 0.000013001 0.000001713 0.000014678 13 1 0.000128845 0.000023836 -0.000156789 14 1 0.000128827 -0.000023839 -0.000156779 15 16 -0.005094401 0.000001048 0.006386343 16 8 -0.001190041 -0.000000607 0.002431095 17 8 -0.000683294 0.000000030 0.000417107 18 1 0.000298214 0.000001463 -0.000529127 19 1 0.000298255 -0.000001493 -0.000529263 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386343 RMS 0.001412486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 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 33 Maximum DWI gradient std dev = 0.004631527 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.93096 # OF POINTS ALONG THE PATH = 97 # 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 0.704308 -0.743662 -0.694087 2 6 0 0.704378 0.743698 -0.694080 3 6 0 1.857557 1.415691 -0.072727 4 6 0 2.896380 0.728562 0.440333 5 6 0 2.896337 -0.728742 0.440277 6 6 0 1.857460 -1.415770 -0.072807 7 6 0 -0.306865 -1.480490 -1.192984 8 6 0 -0.306703 1.480620 -1.193024 9 1 0 1.836329 2.505905 -0.062879 10 1 0 3.758691 1.229515 0.878818 11 1 0 3.758630 -1.229779 0.878703 12 1 0 1.836164 -2.505984 -0.063036 13 1 0 -1.130615 -1.092131 -1.777694 14 1 0 -1.130469 1.092325 -1.777752 15 16 0 -1.877219 0.000123 0.477356 16 8 0 -1.388566 -0.000007 1.796088 17 8 0 -3.108954 -0.000168 -0.208048 18 1 0 -0.335643 2.559936 -1.118542 19 1 0 -0.335902 -2.559804 -1.118495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468197 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525645 2.831461 2.437382 1.347045 7 C 1.346954 2.493698 3.785176 4.220001 3.673305 8 C 2.493694 1.346953 2.437889 3.673307 4.220002 9 H 3.498512 2.187488 1.090465 2.129761 3.440891 10 H 3.961908 3.469706 2.134107 1.089405 2.184203 11 H 3.469706 3.961908 3.393790 2.184203 1.089405 12 H 2.187487 3.498513 3.921746 3.440890 2.129761 13 H 2.159301 2.812772 4.257377 4.944821 4.611702 14 H 2.812755 2.159294 3.455427 4.611696 4.944806 15 S 2.930832 2.930838 4.031746 4.829000 4.829022 16 O 3.336782 3.336832 4.004246 4.552982 4.552985 17 O 3.915353 3.915490 5.166159 6.084035 6.083968 18 H 3.489330 2.135540 2.685731 4.028647 4.867342 19 H 2.135540 3.489332 4.659341 4.867335 4.028639 6 7 8 9 10 6 C 0.000000 7 C 2.437885 0.000000 8 C 3.785176 2.961110 0.000000 9 H 3.921745 4.664950 2.630784 0.000000 10 H 3.393789 5.307093 4.569794 2.492277 0.000000 11 H 2.134107 4.569791 5.307094 4.305480 2.459294 12 H 1.090466 2.630778 4.664950 5.011889 4.305479 13 H 3.455427 1.082254 2.764004 4.968824 6.029296 14 H 4.257358 2.763992 1.082253 3.706871 5.565975 15 S 4.031781 2.729150 2.729206 4.512343 5.782392 16 O 4.004227 3.506630 3.506775 4.487238 5.370974 17 O 5.165993 3.318607 3.318964 5.545926 7.061016 18 H 4.659346 4.041214 1.082270 2.415534 4.745845 19 H 2.685724 1.082271 4.041217 5.611981 5.925698 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565978 3.706860 0.000000 14 H 6.029280 4.968802 2.184456 0.000000 15 S 5.782433 4.512406 2.614515 2.614585 0.000000 16 O 5.370992 4.487221 3.745823 3.745949 1.406355 17 O 7.060926 5.545659 2.751363 2.751711 1.409592 18 H 5.925707 5.611986 3.795268 1.794489 3.387623 19 H 4.745836 2.415526 1.794484 3.795261 3.387569 16 17 18 19 16 O 0.000000 17 O 2.641267 0.000000 18 H 4.019579 3.882574 0.000000 19 H 4.019385 3.882070 5.119740 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): 1.8205835 0.6693550 0.6368785 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 333.6718095012 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 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) = -0.594495334838E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 0.000639412 -0.000052787 -0.000954534 2 6 0.000639307 0.000052567 -0.000954390 3 6 0.000260998 -0.000002599 -0.000089889 4 6 -0.000023377 0.000006446 0.000494744 5 6 -0.000023512 -0.000006295 0.000495235 6 6 0.000260955 0.000002596 -0.000089407 7 6 0.001973254 -0.000127804 -0.003217092 8 6 0.001972982 0.000127482 -0.003216402 9 1 0.000014045 -0.000001181 0.000007375 10 1 -0.000028719 -0.000001356 0.000090545 11 1 -0.000028755 0.000001382 0.000090643 12 1 0.000014033 0.000001181 0.000007466 13 1 0.000126376 0.000035876 -0.000163280 14 1 0.000126360 -0.000035878 -0.000163271 15 16 -0.004462202 0.000001198 0.005736442 16 8 -0.001318638 -0.000000703 0.002323087 17 8 -0.000641971 -0.000000104 0.000526161 18 1 0.000249708 -0.000011414 -0.000461659 19 1 0.000249743 0.000011392 -0.000461771 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736442 RMS 0.001278038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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 18 Maximum DWI gradient std dev = 0.004244949 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17519 # OF POINTS ALONG THE PATH = 98 # 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 0.707528 -0.743809 -0.698743 2 6 0 0.707597 0.743844 -0.698736 3 6 0 1.858877 1.415701 -0.073231 4 6 0 2.896185 0.728621 0.442747 5 6 0 2.896142 -0.728800 0.442694 6 6 0 1.858779 -1.415780 -0.073309 7 6 0 -0.297873 -1.480786 -1.207877 8 6 0 -0.297712 1.480914 -1.207914 9 1 0 1.837211 2.505889 -0.062661 10 1 0 3.757037 1.229479 0.884157 11 1 0 3.756973 -1.229742 0.884048 12 1 0 1.837045 -2.505968 -0.062812 13 1 0 -1.123959 -1.089265 -1.786896 14 1 0 -1.123814 1.089459 -1.786954 15 16 0 -1.884757 0.000125 0.487235 16 8 0 -1.393562 -0.000009 1.804320 17 8 0 -3.111270 -0.000168 -0.205996 18 1 0 -0.322701 2.560811 -1.143227 19 1 0 -0.322959 -2.560681 -1.143187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457421 0.000000 6 C 1.472444 2.525937 2.831481 2.437412 1.346968 7 C 1.346544 2.493827 3.785317 4.219958 3.673091 8 C 2.493824 1.346544 2.437752 3.673093 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440921 10 H 3.962190 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393748 2.184236 1.089388 12 H 2.187561 3.498762 3.921743 3.440920 2.129683 13 H 2.158185 2.810512 4.255445 4.943438 4.611098 14 H 2.810496 2.158178 3.455390 4.611092 4.943424 15 S 2.946171 2.946175 4.041382 4.836331 4.836353 16 O 3.351588 3.351637 4.013451 4.559245 4.559246 17 O 3.921609 3.921745 5.169590 6.086174 6.086107 18 H 3.489907 2.135522 2.686159 4.029078 4.868022 19 H 2.135522 3.489909 4.660131 4.868016 4.029071 6 7 8 9 10 6 C 0.000000 7 C 2.437749 0.000000 8 C 3.785316 2.961700 0.000000 9 H 3.921743 4.665156 2.630603 0.000000 10 H 3.393747 5.307018 4.569570 2.492272 0.000000 11 H 2.134077 4.569568 5.307018 4.305426 2.459221 12 H 1.090455 2.630598 4.665156 5.011858 4.305425 13 H 3.455390 1.082114 2.761109 4.966553 6.027870 14 H 4.255427 2.761099 1.082113 3.707712 5.565712 15 S 4.041418 2.754034 2.754084 4.520430 5.787806 16 O 4.013430 3.530801 3.530945 4.494779 5.374664 17 O 5.169424 3.333345 3.333699 5.548723 7.062160 18 H 4.660135 4.042190 1.082121 2.415752 4.746261 19 H 2.686153 1.082122 4.042192 5.612843 5.926365 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565715 3.707703 0.000000 14 H 6.027854 4.966533 2.178724 0.000000 15 S 5.787846 4.520494 2.633867 2.633936 0.000000 16 O 5.374678 4.494756 3.762445 3.762572 1.405697 17 O 7.062068 5.548455 2.763110 2.763457 1.408866 18 H 5.926372 5.612847 3.792015 1.794727 3.414021 19 H 4.746254 2.415744 1.794723 3.792008 3.413974 16 17 18 19 16 O 0.000000 17 O 2.644218 0.000000 18 H 4.048775 3.900402 0.000000 19 H 4.048583 3.899901 5.121492 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): 1.8079451 0.6663613 0.6356756 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 333.3633852544 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 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) = -0.648799241844E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666766 -0.000040893 -0.000976428 2 6 0.000666682 0.000040704 -0.000976326 3 6 0.000264594 0.000002438 -0.000130637 4 6 -0.000048836 0.000006156 0.000503618 5 6 -0.000048954 -0.000006031 0.000504046 6 6 0.000264542 -0.000002441 -0.000130203 7 6 0.001754123 -0.000008218 -0.002899537 8 6 0.001753899 0.000007963 -0.002898988 9 1 0.000015622 -0.000000675 -0.000000247 10 1 -0.000032204 -0.000001494 0.000092443 11 1 -0.000032235 0.000001516 0.000092527 12 1 0.000015609 0.000000676 -0.000000166 13 1 0.000121606 0.000042992 -0.000163878 14 1 0.000121593 -0.000042994 -0.000163872 15 16 -0.003875851 0.000001326 0.005124356 16 8 -0.001419294 -0.000000787 0.002210881 17 8 -0.000604257 -0.000000223 0.000612608 18 1 0.000208283 -0.000018925 -0.000400053 19 1 0.000208311 0.000018910 -0.000400142 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124356 RMS 0.001153854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854406 at pt 47 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41942 # OF POINTS ALONG THE PATH = 99 # 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 0.711171 -0.743918 -0.703954 2 6 0 0.711240 0.743952 -0.703946 3 6 0 1.860336 1.415739 -0.074008 4 6 0 2.895846 0.728673 0.445447 5 6 0 2.895802 -0.728852 0.445396 6 6 0 1.860238 -1.415818 -0.074083 7 6 0 -0.289081 -1.480609 -1.222637 8 6 0 -0.288921 1.480736 -1.222671 9 1 0 1.838293 2.505901 -0.062907 10 1 0 3.755037 1.229439 0.890149 11 1 0 3.754972 -1.229701 0.890044 12 1 0 1.838126 -2.505980 -0.063054 13 1 0 -1.116846 -1.085921 -1.796880 14 1 0 -1.116701 1.086115 -1.796937 15 16 0 -1.891946 0.000128 0.496941 16 8 0 -1.399414 -0.000013 1.812931 17 8 0 -3.113668 -0.000169 -0.203433 18 1 0 -0.310796 2.561043 -1.166775 19 1 0 -0.311052 -2.560914 -1.166739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526170 2.831558 2.437466 1.346913 7 C 1.346198 2.493663 3.785257 4.219857 3.673003 8 C 2.493660 1.346198 2.437818 3.673004 4.219857 9 H 3.498953 2.187611 1.090441 2.129644 3.440978 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184261 1.089374 12 H 2.187611 3.498954 3.921798 3.440977 2.129644 13 H 2.157104 2.807995 4.253258 4.941910 4.610492 14 H 2.807980 2.157098 3.455414 4.610486 4.941897 15 S 2.961751 2.961753 4.050871 4.843179 4.843201 16 O 3.367889 3.367939 4.023788 4.566208 4.566207 17 O 3.928495 3.928632 5.173226 6.088227 6.088159 18 H 3.490185 2.135553 2.686945 4.029813 4.868755 19 H 2.135553 3.490187 4.660769 4.868750 4.029807 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961345 0.000000 9 H 3.921797 4.665078 2.630790 0.000000 10 H 3.393728 5.306893 4.569547 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305404 2.459140 12 H 1.090442 2.630785 4.665078 5.011881 4.305403 13 H 3.455414 1.082002 2.757337 4.963939 6.026297 14 H 4.253242 2.757327 1.082001 3.708725 5.565501 15 S 4.050908 2.778256 2.778301 4.528467 5.792602 16 O 4.023763 3.555233 3.555376 4.503457 5.378796 17 O 5.173059 3.347950 3.348302 5.551761 7.063070 18 H 4.660772 4.042096 1.081973 2.416639 4.747115 19 H 2.686939 1.081974 4.042098 5.613444 5.927111 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565505 3.708717 0.000000 14 H 6.026282 4.963920 2.172037 0.000000 15 S 5.792641 4.528533 2.653657 2.653724 0.000000 16 O 5.378806 4.503428 3.780182 3.780311 1.405140 17 O 7.062978 5.551492 2.775830 2.776175 1.408235 18 H 5.927117 5.613447 3.787756 1.794993 3.438935 19 H 4.747109 2.416631 1.794989 3.787750 3.438894 16 17 18 19 16 O 0.000000 17 O 2.646581 0.000000 18 H 4.077100 3.917133 0.000000 19 H 4.076909 3.916635 5.121958 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): 1.7954580 0.6633275 0.6344854 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 333.0550321264 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 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) = -0.698089336680E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678084 -0.000031869 -0.000983547 2 6 0.000678019 0.000031712 -0.000983479 3 6 0.000267748 0.000005423 -0.000169704 4 6 -0.000073549 0.000006370 0.000507521 5 6 -0.000073655 -0.000006268 0.000507891 6 6 0.000267688 -0.000005425 -0.000169314 7 6 0.001559549 0.000066970 -0.002602153 8 6 0.001559377 -0.000067165 -0.002601736 9 1 0.000017546 -0.000000280 -0.000007889 10 1 -0.000035479 -0.000001657 0.000093285 11 1 -0.000035507 0.000001676 0.000093357 12 1 0.000017532 0.000000282 -0.000007816 13 1 0.000115241 0.000045593 -0.000160021 14 1 0.000115230 -0.000045596 -0.000160019 15 16 -0.003345149 0.000001439 0.004561619 16 8 -0.001491778 -0.000000862 0.002096452 17 8 -0.000569164 -0.000000334 0.000675993 18 1 0.000174123 -0.000022285 -0.000345185 19 1 0.000174145 0.000022275 -0.000345255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561619 RMS 0.001041245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483473 at pt 47 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66366 # OF POINTS ALONG THE PATH = 100 # 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 0.715195 -0.743998 -0.709695 2 6 0 0.715263 0.744032 -0.709686 3 6 0 1.861943 1.415801 -0.075090 4 6 0 2.895344 0.728721 0.448430 5 6 0 2.895300 -0.728899 0.448381 6 6 0 1.861845 -1.415880 -0.075163 7 6 0 -0.280477 -1.480091 -1.237198 8 6 0 -0.280318 1.480218 -1.237231 9 1 0 1.839618 2.505938 -0.063701 10 1 0 3.752671 1.229396 0.896789 11 1 0 3.752604 -1.229657 0.896689 12 1 0 1.839451 -2.506017 -0.063843 13 1 0 -1.109388 -1.082294 -1.807462 14 1 0 -1.109243 1.082489 -1.807519 15 16 0 -1.898759 0.000131 0.506442 16 8 0 -1.406114 -0.000017 1.821902 17 8 0 -3.116147 -0.000171 -0.200376 18 1 0 -0.299797 2.560802 -1.189138 19 1 0 -0.300052 -2.560674 -1.189106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472705 2.526359 2.831681 2.437537 1.346874 7 C 1.345903 2.493289 3.785056 4.219720 3.673013 8 C 2.493287 1.345903 2.438033 3.673014 4.219719 9 H 3.499104 2.187644 1.090425 2.129633 3.441056 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470186 3.962490 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921899 3.441056 2.129633 13 H 2.156070 2.805339 4.250929 4.940314 4.609906 14 H 2.805325 2.156064 3.455481 4.609900 4.940301 15 S 2.977494 2.977494 4.060195 4.849499 4.849521 16 O 3.385623 3.385674 4.035259 4.573842 4.573838 17 O 3.935971 3.936107 5.177070 6.090177 6.090109 18 H 3.490240 2.135620 2.687982 4.030766 4.869521 19 H 2.135620 3.490242 4.661288 4.869518 4.030761 6 7 8 9 10 6 C 0.000000 7 C 2.438030 0.000000 8 C 3.785056 2.960309 0.000000 9 H 3.921898 4.664797 2.631237 0.000000 10 H 3.393729 5.306741 4.569677 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631232 4.664797 5.011956 4.305407 13 H 3.455482 1.081913 2.752996 4.961124 6.024657 14 H 4.250914 2.752986 1.081912 3.709837 5.565345 15 S 4.060233 2.801816 2.801857 4.536474 5.796734 16 O 4.035230 3.579912 3.580056 4.513324 5.383340 17 O 5.176902 3.362467 3.362818 5.555076 7.063729 18 H 4.661291 4.041225 1.081829 2.417998 4.748286 19 H 2.687977 1.081830 4.041227 5.613848 5.927913 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565349 3.709830 0.000000 14 H 6.024642 4.961106 2.164783 0.000000 15 S 5.796773 4.536543 2.673743 2.673808 0.000000 16 O 5.383346 4.513288 3.798901 3.799033 1.404683 17 O 7.063634 5.554805 2.789408 2.789754 1.407702 18 H 5.927917 5.613851 3.782844 1.795274 3.462471 19 H 4.748281 2.417991 1.795270 3.782838 3.462437 16 17 18 19 16 O 0.000000 17 O 2.648362 0.000000 18 H 4.104643 3.932946 0.000000 19 H 4.104450 3.932449 5.121476 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): 1.7831004 0.6602679 0.6333031 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 332.7465178124 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 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) = -0.742873475383E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 0.000675469 -0.000025002 -0.000976624 2 6 0.000675426 0.000024880 -0.000976587 3 6 0.000269753 0.000006248 -0.000204642 4 6 -0.000096153 0.000006917 0.000505581 5 6 -0.000096246 -0.000006835 0.000505901 6 6 0.000269686 -0.000006248 -0.000204291 7 6 0.001389339 0.000106866 -0.002328956 8 6 0.001389220 -0.000107012 -0.002328661 9 1 0.000019574 -0.000000039 -0.000015060 10 1 -0.000038371 -0.000001821 0.000092921 11 1 -0.000038396 0.000001836 0.000092981 12 1 0.000019559 0.000000041 -0.000014997 13 1 0.000107925 0.000044581 -0.000153147 14 1 0.000107918 -0.000044582 -0.000153148 15 16 -0.002875349 0.000001535 0.004054998 16 8 -0.001537186 -0.000000928 0.001981307 17 8 -0.000535558 -0.000000431 0.000716985 18 1 0.000146687 -0.000022702 -0.000297255 19 1 0.000146702 0.000022694 -0.000297306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054998 RMS 0.000940575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 = 0.003157107 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.90790 # OF POINTS ALONG THE PATH = 101 # 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 0.719547 -0.744057 -0.715923 2 6 0 0.719615 0.744090 -0.715914 3 6 0 1.863698 1.415878 -0.076494 4 6 0 2.894671 0.728764 0.451681 5 6 0 2.894626 -0.728941 0.451634 6 6 0 1.863599 -1.415957 -0.076565 7 6 0 -0.272046 -1.479359 -1.251508 8 6 0 -0.271888 1.479484 -1.251539 9 1 0 1.841218 2.505996 -0.065094 10 1 0 3.749932 1.229352 0.904042 11 1 0 3.749863 -1.229612 0.903946 12 1 0 1.841049 -2.506074 -0.065231 13 1 0 -1.101685 -1.078577 -1.818476 14 1 0 -1.101541 1.078772 -1.818534 15 16 0 -1.905188 0.000135 0.515721 16 8 0 -1.413632 -0.000021 1.831203 17 8 0 -3.118699 -0.000173 -0.196866 18 1 0 -0.289550 2.560246 -1.210311 19 1 0 -0.289805 -2.560120 -1.210283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472780 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 C 1.345651 2.492785 3.784766 4.219568 3.673095 8 C 2.492783 1.345651 2.438340 3.673096 4.219567 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962557 3.470238 2.134038 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922034 3.441147 2.129642 13 H 2.155091 2.802658 4.248565 4.938720 4.609354 14 H 2.802645 2.155085 3.455573 4.609348 4.938708 15 S 2.993326 2.993324 4.069342 4.855270 4.855293 16 O 3.404687 3.404740 4.047835 4.582105 4.582098 17 O 3.943973 3.944109 5.181117 6.092010 6.091940 18 H 3.490146 2.135712 2.689163 4.031850 4.870297 19 H 2.135712 3.490148 4.661717 4.870294 4.031846 6 7 8 9 10 6 C 0.000000 7 C 2.438338 0.000000 8 C 3.784766 2.958843 0.000000 9 H 3.922033 4.664388 2.631842 0.000000 10 H 3.393744 5.306582 4.569915 2.492435 0.000000 11 H 2.134038 4.569914 5.306581 4.305430 2.458964 12 H 1.090409 2.631838 4.664387 5.012070 4.305430 13 H 3.455574 1.081841 2.748392 4.958244 6.023024 14 H 4.248551 2.748383 1.081840 3.710977 5.565238 15 S 4.069383 2.824739 2.824775 4.544474 5.800185 16 O 4.047801 3.604825 3.604971 4.524390 5.388263 17 O 5.180947 3.376935 3.377286 5.558689 7.064122 18 H 4.661719 4.039853 1.081692 2.419636 4.749651 19 H 2.689159 1.081693 4.039854 5.614111 5.928738 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565242 3.710971 0.000000 14 H 6.023011 4.958228 2.157348 0.000000 15 S 5.800225 4.544544 2.694014 2.694077 0.000000 16 O 5.388264 4.524347 3.818475 3.818609 1.404322 17 O 7.064026 5.558415 2.803733 2.804078 1.407264 18 H 5.928741 5.614113 3.777626 1.795558 3.484773 19 H 4.749646 2.419629 1.795555 3.777620 3.484746 16 17 18 19 16 O 0.000000 17 O 2.649589 0.000000 18 H 4.131505 3.948025 0.000000 19 H 4.131311 3.947528 5.120365 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): 1.7708562 0.6571959 0.6321239 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 332.4377183748 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 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) = -0.783637913349E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661718 -0.000019752 -0.000957281 2 6 0.000661694 0.000019660 -0.000957273 3 6 0.000270011 0.000005279 -0.000233289 4 6 -0.000115496 0.000007686 0.000497252 5 6 -0.000115581 -0.000007620 0.000497528 6 6 0.000269936 -0.000005276 -0.000232975 7 6 0.001241912 0.000121322 -0.002082089 8 6 0.001241846 -0.000121427 -0.002081902 9 1 0.000021458 0.000000034 -0.000021290 10 1 -0.000040724 -0.000001972 0.000091295 11 1 -0.000040746 0.000001985 0.000091345 12 1 0.000021442 -0.000000033 -0.000021233 13 1 0.000100228 0.000041101 -0.000144530 14 1 0.000100225 -0.000041102 -0.000144534 15 16 -0.002467880 0.000001618 0.003607178 16 8 -0.001557642 -0.000000985 0.001866716 17 8 -0.000502419 -0.000000517 0.000737144 18 1 0.000125006 -0.000021244 -0.000256014 19 1 0.000125013 0.000021239 -0.000256047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607178 RMS 0.000851500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901535 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15215 # OF POINTS ALONG THE PATH = 102 # 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 0.724174 -0.744100 -0.722583 2 6 0 0.724242 0.744133 -0.722574 3 6 0 1.865595 1.415962 -0.078219 4 6 0 2.893826 0.728802 0.455170 5 6 0 2.893780 -0.728979 0.455125 6 6 0 1.865496 -1.416041 -0.078288 7 6 0 -0.263768 -1.478520 -1.265532 8 6 0 -0.263610 1.478645 -1.265562 9 1 0 1.843103 2.506066 -0.067098 10 1 0 3.746831 1.229309 0.911842 11 1 0 3.746761 -1.229568 0.911751 12 1 0 1.842934 -2.506145 -0.067231 13 1 0 -1.093820 -1.074934 -1.829788 14 1 0 -1.093676 1.075129 -1.829846 15 16 0 -1.911241 0.000139 0.524775 16 8 0 -1.421917 -0.000027 1.840799 17 8 0 -3.121310 -0.000176 -0.192957 18 1 0 -0.279904 2.559511 -1.230329 19 1 0 -0.280159 -2.559385 -1.230303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 2.468686 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492218 3.784432 4.219418 3.673225 8 C 2.492216 1.345435 2.438693 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441244 10 H 3.962593 3.470267 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184303 1.089345 12 H 2.187672 3.499321 3.922187 3.441244 2.129660 13 H 2.154172 2.800049 4.246257 4.937187 4.608847 14 H 2.800037 2.154167 3.455669 4.608841 4.937176 15 S 3.009187 3.009182 4.078314 4.860500 4.860524 16 O 3.424950 3.425005 4.061452 4.590948 4.590938 17 O 3.952427 3.952564 5.185349 6.093714 6.093643 18 H 3.489961 2.135819 2.690395 4.032985 4.871057 19 H 2.135819 3.489963 4.662075 4.871055 4.032982 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784431 2.957165 0.000000 9 H 3.922187 4.663912 2.632518 0.000000 10 H 3.393767 5.306430 4.570218 2.492511 0.000000 11 H 2.134036 4.570217 5.306429 4.305464 2.458877 12 H 1.090393 2.632514 4.663912 5.012211 4.305464 13 H 3.455670 1.081782 2.743787 4.955417 6.021459 14 H 4.246243 2.743779 1.081782 3.712079 5.565171 15 S 4.078357 2.847068 2.847099 4.552481 5.802969 16 O 4.061414 3.629951 3.630100 4.536622 5.393532 17 O 5.185177 3.391381 3.391732 5.562598 7.064246 18 H 4.662076 4.038217 1.081563 2.421389 4.751098 19 H 2.690392 1.081563 4.038218 5.614275 5.929556 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565175 3.712074 0.000000 14 H 6.021446 4.955402 2.150063 0.000000 15 S 5.803009 4.552555 2.714392 2.714453 0.000000 16 O 5.393528 4.536569 3.838786 3.838924 1.404050 17 O 7.064148 5.562320 2.818693 2.819040 1.406914 18 H 5.929558 5.614277 3.772400 1.795838 3.505999 19 H 4.751094 2.421382 1.795835 3.772394 3.505980 16 17 18 19 16 O 0.000000 17 O 2.650302 0.000000 18 H 4.157794 3.962541 0.000000 19 H 4.157595 3.962042 5.118896 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): 1.7587164 0.6541225 0.6309437 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 332.1286503611 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 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) = -0.820830576203E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 0.000639761 -0.000015721 -0.000927614 2 6 0.000639755 0.000015658 -0.000927632 3 6 0.000268091 0.000003102 -0.000254187 4 6 -0.000130751 0.000008589 0.000482476 5 6 -0.000130825 -0.000008536 0.000482711 6 6 0.000268007 -0.000003095 -0.000253903 7 6 0.001114932 0.000119451 -0.001862121 8 6 0.001114920 -0.000119521 -0.001862033 9 1 0.000022991 -0.000000048 -0.000026227 10 1 -0.000042412 -0.000002104 0.000088449 11 1 -0.000042432 0.000002115 0.000088491 12 1 0.000022975 0.000000048 -0.000026178 13 1 0.000092600 0.000036264 -0.000135185 14 1 0.000092602 -0.000036263 -0.000135193 15 16 -0.002121175 0.000001693 0.003217546 16 8 -0.001555996 -0.000001036 0.001753838 17 8 -0.000468979 -0.000000594 0.000738680 18 1 0.000107967 -0.000018786 -0.000220950 19 1 0.000107968 0.000018782 -0.000220969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217546 RMS 0.000773199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745953 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39640 # OF POINTS ALONG THE PATH = 103 # 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 0.729023 -0.744132 -0.729610 2 6 0 0.729091 0.744164 -0.729602 3 6 0 1.867623 1.416046 -0.080248 4 6 0 2.892820 0.728836 0.458855 5 6 0 2.892773 -0.729013 0.458812 6 6 0 1.867523 -1.416125 -0.080314 7 6 0 -0.255621 -1.477658 -1.279254 8 6 0 -0.255463 1.477782 -1.279284 9 1 0 1.845268 2.506144 -0.069684 10 1 0 3.743396 1.229268 0.920101 11 1 0 3.743325 -1.229527 0.920013 12 1 0 1.845098 -2.506223 -0.069813 13 1 0 -1.085850 -1.071487 -1.841298 14 1 0 -1.085705 1.071682 -1.841357 15 16 0 -1.916943 0.000144 0.533616 16 8 0 -1.430904 -0.000033 1.850653 17 8 0 -3.123959 -0.000180 -0.188718 18 1 0 -0.270721 2.558701 -1.249256 19 1 0 -0.270976 -2.558575 -1.249231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472868 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832172 2.437785 1.346818 7 C 1.345248 2.491640 3.784086 4.219279 3.673381 8 C 2.491638 1.345248 2.439056 3.673381 4.219278 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922348 3.441339 2.129681 13 H 2.153317 2.797582 4.244069 4.935755 4.608387 14 H 2.797571 2.153312 3.455754 4.608381 4.935743 15 S 3.025033 3.025026 4.087120 4.865223 4.865248 16 O 3.446263 3.446321 4.076020 4.600319 4.600307 17 O 3.961250 3.961389 5.189736 6.095280 6.095208 18 H 3.489732 2.135932 2.691608 4.034109 4.871781 19 H 2.135932 3.489733 4.662376 4.871779 4.034107 6 7 8 9 10 6 C 0.000000 7 C 2.439054 0.000000 8 C 3.784085 2.955440 0.000000 9 H 3.922347 4.663419 2.633198 0.000000 10 H 3.393794 5.306293 4.570550 2.492584 0.000000 11 H 2.134035 4.570549 5.306292 4.305504 2.458795 12 H 1.090379 2.633195 4.663418 5.012367 4.305503 13 H 3.455756 1.081733 2.739375 4.952728 6.020001 14 H 4.244056 2.739367 1.081733 3.713100 5.565132 15 S 4.087165 2.868865 2.868891 4.560509 5.805132 16 O 4.075976 3.655268 3.655421 4.549937 5.399120 17 O 5.189562 3.405814 3.406167 5.566781 7.064106 18 H 4.662377 4.036498 1.081443 2.423131 4.752540 19 H 2.691605 1.081444 4.036499 5.614375 5.930341 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565136 3.713096 0.000000 14 H 6.019988 4.952714 2.143169 0.000000 15 S 5.805173 4.560587 2.734836 2.734895 0.000000 16 O 5.399111 4.549875 3.859738 3.859881 1.403859 17 O 7.064006 5.566499 2.834186 2.834535 1.406647 18 H 5.930343 5.614377 3.767387 1.796109 3.526314 19 H 4.752536 2.423125 1.796105 3.767382 3.526301 16 17 18 19 16 O 0.000000 17 O 2.650561 0.000000 18 H 4.183609 3.976629 0.000000 19 H 4.183403 3.976128 5.117276 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): 1.7466794 0.6510562 0.6297590 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 331.8194566839 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 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) = -0.854852384009E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-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 0.000612253 -0.000012631 -0.000889877 2 6 0.000612267 0.000012593 -0.000889920 3 6 0.000263754 0.000000326 -0.000266801 4 6 -0.000141436 0.000009521 0.000461720 5 6 -0.000141504 -0.000009478 0.000461921 6 6 0.000263665 -0.000000315 -0.000266547 7 6 0.001005819 0.000108623 -0.001668358 8 6 0.001005857 -0.000108664 -0.001668357 9 1 0.000024032 -0.000000249 -0.000029694 10 1 -0.000043360 -0.000002214 0.000084526 11 1 -0.000043378 0.000002223 0.000084561 12 1 0.000024016 0.000000249 -0.000029651 13 1 0.000085372 0.000030980 -0.000125835 14 1 0.000085378 -0.000030978 -0.000125847 15 16 -0.001831389 0.000001755 0.002882982 16 8 -0.001535542 -0.000001079 0.001643801 17 8 -0.000434844 -0.000000659 0.000724227 18 1 0.000094523 -0.000015970 -0.000191422 19 1 0.000094517 0.000015968 -0.000191428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882982 RMS 0.000704569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712533 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.64067 # OF POINTS ALONG THE PATH = 104 # 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 0.734048 -0.744156 -0.736937 2 6 0 0.734117 0.744188 -0.736929 3 6 0 1.869765 1.416126 -0.082544 4 6 0 2.891670 0.728866 0.462686 5 6 0 2.891623 -0.729042 0.462644 6 6 0 1.869665 -1.416205 -0.082608 7 6 0 -0.247583 -1.476827 -1.292678 8 6 0 -0.247424 1.476952 -1.292708 9 1 0 1.847689 2.506225 -0.072786 10 1 0 3.739670 1.229232 0.928710 11 1 0 3.739598 -1.229490 0.928625 12 1 0 1.847516 -2.506303 -0.072910 13 1 0 -1.077806 -1.068308 -1.852943 14 1 0 -1.077660 1.068504 -1.853004 15 16 0 -1.922335 0.000150 0.542270 16 8 0 -1.440517 -0.000040 1.860728 17 8 0 -3.126621 -0.000184 -0.184226 18 1 0 -0.261885 2.557886 -1.267188 19 1 0 -0.262141 -2.557761 -1.267163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832332 2.437862 1.346808 7 C 1.345086 2.491084 3.783751 4.219158 3.673547 8 C 2.491082 1.345086 2.439403 3.673547 4.219157 9 H 3.499467 2.187670 1.090365 2.129702 3.441429 10 H 3.962626 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393822 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.152525 2.795299 4.242040 4.934441 4.607972 14 H 2.795287 2.152520 3.455819 4.607966 4.934430 15 S 3.040844 3.040835 4.095779 4.869497 4.869522 16 O 3.468473 3.468534 4.091430 4.610170 4.610154 17 O 3.970359 3.970499 5.194242 6.096706 6.096633 18 H 3.489489 2.136047 2.692755 4.035181 4.872456 19 H 2.136047 3.489491 4.662631 4.872455 4.035179 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783750 2.953779 0.000000 9 H 3.922504 4.662939 2.633840 0.000000 10 H 3.393821 5.306176 4.570885 2.492649 0.000000 11 H 2.134036 4.570884 5.306175 4.305544 2.458722 12 H 1.090366 2.633837 4.662939 5.012528 4.305544 13 H 3.455821 1.081691 2.735277 4.950229 6.018668 14 H 4.242028 2.735270 1.081690 3.714012 5.565109 15 S 4.095827 2.890206 2.890228 4.568565 5.806744 16 O 4.091379 3.680756 3.680915 4.564223 5.405008 17 O 5.194065 3.420234 3.420590 5.571199 7.063713 18 H 4.662632 4.034819 1.081333 2.424782 4.753918 19 H 2.692752 1.081333 4.034820 5.614434 5.931076 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565114 3.714008 0.000000 14 H 6.018656 4.950216 2.136812 0.000000 15 S 5.806787 4.568646 2.755336 2.755393 0.000000 16 O 5.404994 4.564151 3.881251 3.881399 1.403738 17 O 7.063611 5.570912 2.850113 2.850465 1.406450 18 H 5.931078 5.614435 3.762728 1.796366 3.545877 19 H 4.753915 2.424777 1.796363 3.762722 3.545871 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 4.209040 3.990393 0.000000 19 H 4.208825 3.989886 5.115647 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): 1.7347483 0.6480022 0.6285667 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 331.5103554025 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 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) = -0.886054779801E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 0.000581355 -0.000010289 -0.000846299 2 6 0.000581384 0.000010271 -0.000846361 3 6 0.000257006 -0.000002546 -0.000271473 4 6 -0.000147475 0.000010395 0.000435902 5 6 -0.000147537 -0.000010360 0.000436073 6 6 0.000256910 0.000002559 -0.000271242 7 6 0.000912080 0.000094104 -0.001499153 8 6 0.000912168 -0.000094121 -0.001499228 9 1 0.000024522 -0.000000519 -0.000031693 10 1 -0.000043549 -0.000002298 0.000079728 11 1 -0.000043564 0.000002306 0.000079756 12 1 0.000024505 0.000000520 -0.000031654 13 1 0.000078754 0.000025873 -0.000116935 14 1 0.000078762 -0.000025871 -0.000116951 15 16 -0.001593137 0.000001815 0.002598639 16 8 -0.001499821 -0.000001119 0.001537665 17 8 -0.000399950 -0.000000721 0.000696690 18 1 0.000083799 -0.000013220 -0.000166735 19 1 0.000083787 0.000013219 -0.000166730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598639 RMS 0.000644407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804001 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.88494 # OF POINTS ALONG THE PATH = 105 # 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 0.739209 -0.744175 -0.744494 2 6 0 0.739278 0.744206 -0.744487 3 6 0 1.872001 1.416199 -0.085064 4 6 0 2.890401 0.728892 0.466606 5 6 0 2.890354 -0.729068 0.466565 6 6 0 1.871900 -1.416278 -0.085126 7 6 0 -0.239630 -1.476060 -1.305824 8 6 0 -0.239470 1.476184 -1.305855 9 1 0 1.850327 2.506303 -0.076312 10 1 0 3.735706 1.229199 0.937555 11 1 0 3.735633 -1.229457 0.937474 12 1 0 1.850152 -2.506381 -0.076433 13 1 0 -1.069703 -1.065428 -1.864691 14 1 0 -1.069556 1.065624 -1.864754 15 16 0 -1.927467 0.000156 0.550773 16 8 0 -1.450678 -0.000048 1.870990 17 8 0 -3.129267 -0.000190 -0.179564 18 1 0 -0.253306 2.557111 -1.284234 19 1 0 -0.253563 -2.556986 -1.284207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472914 0.000000 4 C 2.874772 2.468666 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490570 3.783438 4.219054 3.673712 8 C 2.490569 1.344943 2.439721 3.673712 4.219053 9 H 3.499522 2.187664 1.090354 2.129720 3.441511 10 H 3.962636 3.470312 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393848 2.184322 1.089330 12 H 2.187664 3.499522 3.922651 3.441511 2.129720 13 H 2.151792 2.793214 4.240186 4.933250 4.607596 14 H 2.793204 2.151787 3.455859 4.607591 4.933240 15 S 3.056617 3.056605 4.104317 4.873396 4.873423 16 O 3.491430 3.491495 4.107566 4.620456 4.620436 17 O 3.979669 3.979812 5.198824 6.097992 6.097916 18 H 3.489253 2.136158 2.693811 4.036176 4.873075 19 H 2.136158 3.489255 4.662850 4.873074 4.036174 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783437 2.952244 0.000000 9 H 3.922650 4.662492 2.634420 0.000000 10 H 3.393847 5.306079 4.571205 2.492705 0.000000 11 H 2.134037 4.571205 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 3.455861 1.081653 2.731552 4.947943 6.017463 14 H 4.240174 2.731545 1.081652 3.714808 5.565091 15 S 4.104368 2.911178 2.911195 4.576650 5.807897 16 O 4.107508 3.706399 3.706565 4.579346 5.411185 17 O 5.198644 3.434626 3.434988 5.575798 7.063088 18 H 4.662851 4.033252 1.081231 2.426298 4.755198 19 H 2.693808 1.081232 4.033253 5.614469 5.931753 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565095 3.714804 0.000000 14 H 6.017451 4.947931 2.131053 0.000000 15 S 5.807941 4.576737 2.775913 2.775969 0.000000 16 O 5.411166 4.579262 3.903266 3.903421 1.403674 17 O 7.062982 5.575505 2.866389 2.866746 1.406313 18 H 5.931754 5.614470 3.758487 1.796608 3.564839 19 H 4.755196 2.426293 1.796605 3.758482 3.564840 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 4.234170 4.003903 0.000000 19 H 4.233944 4.003388 5.114097 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): 1.7229285 0.6449630 0.6273640 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 331.2015764228 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 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) = -0.914742297647E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-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 0.000548741 -0.000008542 -0.000798943 2 6 0.000548784 0.000008542 -0.000799023 3 6 0.000248040 -0.000005169 -0.000269228 4 6 -0.000149114 0.000011112 0.000406245 5 6 -0.000149173 -0.000011082 0.000406392 6 6 0.000247938 0.000005186 -0.000269017 7 6 0.000831458 0.000079157 -0.001352237 8 6 0.000831591 -0.000079153 -0.001352379 9 1 0.000024469 -0.000000808 -0.000032367 10 1 -0.000043013 -0.000002353 0.000074299 11 1 -0.000043027 0.000002360 0.000074323 12 1 0.000024451 0.000000809 -0.000032333 13 1 0.000072839 0.000021295 -0.000108729 14 1 0.000072852 -0.000021291 -0.000108748 15 16 -0.001400090 0.000001869 0.002358652 16 8 -0.001452423 -0.000001153 0.001436397 17 8 -0.000364554 -0.000000775 0.000659069 18 1 0.000075125 -0.000010766 -0.000146194 19 1 0.000075107 0.000010765 -0.000146179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358652 RMS 0.000591547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002995766 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.12923 # OF POINTS ALONG THE PATH = 106 # 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 0.744471 -0.744188 -0.752219 2 6 0 0.744541 0.744220 -0.752213 3 6 0 1.874311 1.416264 -0.087758 4 6 0 2.889043 0.728915 0.470560 5 6 0 2.888995 -0.729091 0.470520 6 6 0 1.874209 -1.416342 -0.087818 7 6 0 -0.231738 -1.475370 -1.318721 8 6 0 -0.231577 1.475494 -1.318753 9 1 0 1.853137 2.506376 -0.080160 10 1 0 3.731561 1.229170 0.946522 11 1 0 3.731487 -1.229428 0.946443 12 1 0 1.852961 -2.506454 -0.080277 13 1 0 -1.061538 -1.062848 -1.876534 14 1 0 -1.061389 1.063045 -1.876600 15 16 0 -1.932395 0.000163 0.559167 16 8 0 -1.461309 -0.000056 1.881409 17 8 0 -3.131870 -0.000196 -0.174812 18 1 0 -0.244908 2.556397 -1.300514 19 1 0 -0.245168 -2.556272 -1.300485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218966 3.673866 8 C 2.490105 1.344818 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470327 2.134038 1.089326 2.184326 11 H 3.470328 3.962647 3.393871 2.184327 1.089327 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.151115 2.791327 4.238504 4.932175 4.607251 14 H 2.791317 2.151110 3.455872 4.607246 4.932165 15 S 3.072362 3.072348 4.112768 4.877007 4.877035 16 O 3.514996 3.515065 4.124311 4.631140 4.631117 17 O 3.989103 3.989248 5.203439 6.099139 6.099062 18 H 3.489035 2.136265 2.694767 4.037084 4.873637 19 H 2.136265 3.489036 4.663040 4.873637 4.037082 6 7 8 9 10 6 C 0.000000 7 C 2.440003 0.000000 8 C 3.783154 2.950864 0.000000 9 H 3.922783 4.662085 2.634932 0.000000 10 H 3.393870 5.305997 4.571500 2.492751 0.000000 11 H 2.134038 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634929 4.662085 5.012831 4.305618 13 H 3.455874 1.081618 2.728211 4.945872 6.016377 14 H 4.238494 2.728204 1.081617 3.715490 5.565068 15 S 4.112823 2.931875 2.931888 4.584768 5.808692 16 O 4.124245 3.732187 3.732362 4.595162 5.417648 17 O 5.203255 3.448975 3.449342 5.580516 7.062253 18 H 4.663040 4.031829 1.081139 2.427665 4.756365 19 H 2.694765 1.081140 4.031830 5.614489 5.932368 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565073 3.715487 0.000000 14 H 6.016366 4.945860 2.125892 0.000000 15 S 5.808738 4.584860 2.796609 2.796664 0.000000 16 O 5.417623 4.595065 3.925745 3.925908 1.403655 17 O 7.062145 5.580216 2.882943 2.883306 1.406223 18 H 5.932369 5.614490 3.754679 1.796835 3.583344 19 H 4.756363 2.427661 1.796832 3.754674 3.583351 16 17 18 19 16 O 0.000000 17 O 2.649305 0.000000 18 H 4.259075 4.017203 0.000000 19 H 4.258836 4.016679 5.112669 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): 1.7112255 0.6419382 0.6261483 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 330.8933123581 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 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) = -0.941178676499E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-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 0.000515657 -0.000007273 -0.000749673 2 6 0.000515710 0.000007287 -0.000749767 3 6 0.000237227 -0.000007355 -0.000261487 4 6 -0.000146869 0.000011603 0.000374107 5 6 -0.000146924 -0.000011577 0.000374233 6 6 0.000237118 0.000007373 -0.000261295 7 6 0.000761977 0.000065498 -0.001225033 8 6 0.000762153 -0.000065478 -0.001225235 9 1 0.000023933 -0.000001073 -0.000031955 10 1 -0.000041838 -0.000002377 0.000068493 11 1 -0.000041851 0.000002383 0.000068513 12 1 0.000023915 0.000001074 -0.000031924 13 1 0.000067645 0.000017381 -0.000101311 14 1 0.000067662 -0.000017377 -0.000101335 15 16 -0.001245510 0.000001921 0.002156733 16 8 -0.001396862 -0.000001186 0.001340815 17 8 -0.000329136 -0.000000825 0.000614360 18 1 0.000068008 -0.000008696 -0.000129131 19 1 0.000067985 0.000008696 -0.000129108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156733 RMS 0.000544953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003246878 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37351 # OF POINTS ALONG THE PATH = 107 # 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 0.749807 -0.744199 -0.760054 2 6 0 0.749877 0.744231 -0.760049 3 6 0 1.876674 1.416319 -0.090577 4 6 0 2.887627 0.728935 0.474494 5 6 0 2.887578 -0.729111 0.474456 6 6 0 1.876571 -1.416398 -0.090636 7 6 0 -0.223885 -1.474759 -1.331403 8 6 0 -0.223722 1.474884 -1.331438 9 1 0 1.856074 2.506443 -0.084225 10 1 0 3.727297 1.229145 0.955502 11 1 0 3.727221 -1.229403 0.955426 12 1 0 1.855895 -2.506520 -0.084338 13 1 0 -1.053296 -1.060548 -1.888479 14 1 0 -1.053144 1.060746 -1.888549 15 16 0 -1.937179 0.000171 0.567497 16 8 0 -1.472340 -0.000066 1.891963 17 8 0 -3.134401 -0.000202 -0.170047 18 1 0 -0.236634 2.555752 -1.316146 19 1 0 -0.236897 -2.555627 -1.316114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468664 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346784 7 C 1.344706 2.489694 3.782900 4.218890 3.674006 8 C 2.489692 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962659 3.470343 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922900 3.441647 2.129743 13 H 2.150488 2.789626 4.236985 4.931203 4.606929 14 H 2.789616 2.150484 3.455860 4.606924 4.931194 15 S 3.088102 3.088085 4.121166 4.880419 4.880449 16 O 3.539049 3.539124 4.141559 4.642195 4.642168 17 O 3.998589 3.998737 5.208044 6.100155 6.100076 18 H 3.488837 2.136366 2.695626 4.037903 4.874144 19 H 2.136366 3.488838 4.663205 4.874143 4.037902 6 7 8 9 10 6 C 0.000000 7 C 2.440250 0.000000 8 C 3.782899 2.949643 0.000000 9 H 3.922899 4.661722 2.635375 0.000000 10 H 3.393890 5.305928 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305649 2.458548 12 H 1.090337 2.635372 4.661721 5.012963 4.305648 13 H 3.455862 1.081585 2.725235 4.944005 6.015396 14 H 4.236975 2.725228 1.081585 3.716069 5.565034 15 S 4.121224 2.952391 2.952400 4.592919 5.809234 16 O 4.141485 3.758117 3.758302 4.611534 5.424403 17 O 5.207855 3.463259 3.463634 5.585291 7.061236 18 H 4.663205 4.030560 1.081054 2.428885 4.757417 19 H 2.695624 1.081054 4.030562 5.614502 5.932923 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565038 3.716067 0.000000 14 H 6.015386 4.943994 2.121294 0.000000 15 S 5.809283 4.593017 2.817479 2.817533 0.000000 16 O 5.424372 4.611424 3.948665 3.948837 1.403669 17 O 7.061125 5.584983 2.899713 2.900084 1.406169 18 H 5.932924 5.614502 3.751284 1.797047 3.601521 19 H 4.757415 2.428881 1.797045 3.751279 3.601534 16 17 18 19 16 O 0.000000 17 O 2.648458 0.000000 18 H 4.283823 4.030323 0.000000 19 H 4.283569 4.029788 5.111379 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): 1.6996438 0.6389259 0.6249168 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 330.5856967580 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 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) = -0.965594597426E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 0.000483015 -0.000006383 -0.000700092 2 6 0.000483091 0.000006410 -0.000700220 3 6 0.000225073 -0.000009031 -0.000249837 4 6 -0.000141438 0.000011836 0.000340840 5 6 -0.000141492 -0.000011813 0.000340954 6 6 0.000224957 0.000009055 -0.000249655 7 6 0.000701943 0.000053805 -0.001114928 8 6 0.000702150 -0.000053772 -0.001115166 9 1 0.000023008 -0.000001283 -0.000030721 10 1 -0.000040139 -0.000002370 0.000062552 11 1 -0.000040147 0.000002374 0.000062564 12 1 0.000022995 0.000001284 -0.000030701 13 1 0.000063131 0.000014132 -0.000094677 14 1 0.000063148 -0.000014129 -0.000094701 15 16 -0.001122728 0.000001976 0.001986688 16 8 -0.001336430 -0.000001223 0.001251528 17 8 -0.000294291 -0.000000868 0.000565423 18 1 0.000062090 -0.000007013 -0.000114939 19 1 0.000062065 0.000007014 -0.000114910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986688 RMS 0.000503757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003515655 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.61780 # OF POINTS ALONG THE PATH = 108 # 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 0.755194 -0.744207 -0.767949 2 6 0 0.755265 0.744239 -0.767946 3 6 0 1.879073 1.416367 -0.093478 4 6 0 2.886182 0.728952 0.478361 5 6 0 2.886133 -0.729128 0.478324 6 6 0 1.878968 -1.416445 -0.093535 7 6 0 -0.216050 -1.474224 -1.343905 8 6 0 -0.215884 1.474349 -1.343943 9 1 0 1.859089 2.506501 -0.088411 10 1 0 3.722969 1.229123 0.964399 11 1 0 3.722893 -1.229380 0.964325 12 1 0 1.858909 -2.506578 -0.088520 13 1 0 -1.044960 -1.058503 -1.900542 14 1 0 -1.044806 1.058701 -1.900615 15 16 0 -1.941872 0.000180 0.575803 16 8 0 -1.483712 -0.000077 1.902633 17 8 0 -3.136836 -0.000210 -0.165338 18 1 0 -0.228437 2.555177 -1.331237 19 1 0 -0.228704 -2.555051 -1.331201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218825 3.674129 8 C 2.489328 1.344606 2.440464 3.674129 4.218824 9 H 3.499637 2.187638 1.090329 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470361 3.962669 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.923000 3.441701 2.129749 13 H 2.149907 2.788093 4.235614 4.930320 4.606624 14 H 2.788083 2.149903 3.455826 4.606618 4.930311 15 S 3.103860 3.103842 4.129545 4.883719 4.883751 16 O 3.563487 3.563567 4.159218 4.653602 4.653570 17 O 4.008064 4.008216 5.212600 6.101047 6.100965 18 H 3.488661 2.136461 2.696393 4.038638 4.874599 19 H 2.136461 3.488663 4.663351 4.874599 4.038637 6 7 8 9 10 6 C 0.000000 7 C 2.440463 0.000000 8 C 3.782673 2.948574 0.000000 9 H 3.923000 4.661399 2.635756 0.000000 10 H 3.393905 5.305867 4.571996 2.492821 0.000000 11 H 2.134038 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013080 4.305674 13 H 3.455828 1.081555 2.722593 4.942324 6.014505 14 H 4.235604 2.722586 1.081554 3.716559 5.564983 15 S 4.129607 2.972812 2.972816 4.601101 5.809624 16 O 4.159134 3.784188 3.784386 4.628338 5.431459 17 O 5.212405 3.477460 3.477844 5.590062 7.060064 18 H 4.663351 4.029440 1.080975 2.429970 4.758359 19 H 2.696391 1.080976 4.029441 5.614510 5.933421 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564987 3.716557 0.000000 14 H 6.014495 4.942314 2.117204 0.000000 15 S 5.809675 4.601206 2.838582 2.838634 0.000000 16 O 5.431422 4.628213 3.972015 3.972197 1.403704 17 O 7.059949 5.589745 2.916652 2.917032 1.406140 18 H 5.933421 5.614510 3.748266 1.797245 3.619485 19 H 4.758357 2.429966 1.797242 3.748261 3.619505 16 17 18 19 16 O 0.000000 17 O 2.647512 0.000000 18 H 4.308475 4.043280 0.000000 19 H 4.308204 4.042732 5.110228 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): 1.6881876 0.6359234 0.6236668 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 330.2788091304 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 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) = -0.988195180469E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 0.000451541 -0.000005769 -0.000651605 2 6 0.000451612 0.000005806 -0.000651714 3 6 0.000212077 -0.000010209 -0.000235724 4 6 -0.000133566 0.000011793 0.000307641 5 6 -0.000133614 -0.000011772 0.000307735 6 6 0.000211963 0.000010232 -0.000235560 7 6 0.000649877 0.000044162 -0.001019418 8 6 0.000650122 -0.000044117 -0.001019713 9 1 0.000021819 -0.000001426 -0.000028956 10 1 -0.000038048 -0.000002332 0.000056682 11 1 -0.000038058 0.000002336 0.000056697 12 1 0.000021802 0.000001427 -0.000028930 13 1 0.000059226 0.000011480 -0.000088767 14 1 0.000059250 -0.000011473 -0.000088798 15 16 -0.001025460 0.000002029 0.001842761 16 8 -0.001274067 -0.000001253 0.001168976 17 8 -0.000260688 -0.000000913 0.000514841 18 1 0.000057121 -0.000005670 -0.000103090 19 1 0.000057092 0.000005670 -0.000103057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842761 RMS 0.000467254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 45 Maximum DWI gradient std dev = 0.003769378 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.86210 # OF POINTS ALONG THE PATH = 109 # 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 0.760613 -0.744213 -0.775863 2 6 0 0.760685 0.744245 -0.775861 3 6 0 1.881490 1.416406 -0.096421 4 6 0 2.884738 0.728968 0.482121 5 6 0 2.884688 -0.729143 0.482085 6 6 0 1.881384 -1.416484 -0.096476 7 6 0 -0.208214 -1.473758 -1.356257 8 6 0 -0.208045 1.473884 -1.356299 9 1 0 1.862143 2.506551 -0.092634 10 1 0 3.718633 1.229103 0.973132 11 1 0 3.718555 -1.229360 0.973060 12 1 0 1.861960 -2.506628 -0.092740 13 1 0 -1.036512 -1.056684 -1.912738 14 1 0 -1.036354 1.056883 -1.912817 15 16 0 -1.946524 0.000190 0.584123 16 8 0 -1.495375 -0.000089 1.913404 17 8 0 -3.139156 -0.000219 -0.160741 18 1 0 -0.220281 2.554667 -1.345881 19 1 0 -0.220553 -2.554540 -1.345839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346770 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393918 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149368 2.786711 4.234373 4.929513 4.606329 14 H 2.786701 2.149364 3.455773 4.606324 4.929505 15 S 3.119662 3.119640 4.137934 4.886984 4.887018 16 O 3.588225 3.588312 4.177209 4.665349 4.665313 17 O 4.017474 4.017631 5.217073 6.101826 6.101741 18 H 3.488507 2.136550 2.697078 4.039296 4.875008 19 H 2.136550 3.488508 4.663480 4.875007 4.039294 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782472 2.947642 0.000000 9 H 3.923084 4.661114 2.636082 0.000000 10 H 3.393917 5.305812 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636080 4.661114 5.013179 4.305694 13 H 3.455775 1.081526 2.720249 4.940812 6.013690 14 H 4.234364 2.720243 1.081526 3.716973 5.564914 15 S 4.138002 2.993212 2.993213 4.609316 5.809953 16 O 4.177115 3.810403 3.810614 4.645467 5.438832 17 O 5.216872 3.491560 3.491955 5.594777 7.058765 18 H 4.663480 4.028456 1.080902 2.430932 4.759200 19 H 2.697076 1.080903 4.028457 5.614516 5.933866 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564918 3.716971 0.000000 14 H 6.013681 4.940802 2.113567 0.000000 15 S 5.810007 4.609428 2.859968 2.860021 0.000000 16 O 5.438788 4.645325 3.995786 3.995980 1.403753 17 O 7.058646 5.594450 2.933721 2.934111 1.406127 18 H 5.933867 5.614516 3.745586 1.797428 3.637332 19 H 4.759198 2.430929 1.797426 3.745581 3.637359 16 17 18 19 16 O 0.000000 17 O 2.646525 0.000000 18 H 4.333080 4.056086 0.000000 19 H 4.332789 4.055522 5.109207 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): 1.6768607 0.6329275 0.6223954 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 329.9726931068 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 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) = -0.100916596284E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 0.000421703 -0.000005381 -0.000605259 2 6 0.000421784 0.000005431 -0.000605372 3 6 0.000198831 -0.000010944 -0.000220450 4 6 -0.000124038 0.000011521 0.000275513 5 6 -0.000124083 -0.000011503 0.000275596 6 6 0.000198719 0.000010965 -0.000220298 7 6 0.000604565 0.000036377 -0.000936314 8 6 0.000604849 -0.000036325 -0.000936663 9 1 0.000020456 -0.000001501 -0.000026883 10 1 -0.000035705 -0.000002270 0.000051057 11 1 -0.000035715 0.000002272 0.000051070 12 1 0.000020434 0.000001501 -0.000026853 13 1 0.000055856 0.000009329 -0.000083496 14 1 0.000055884 -0.000009319 -0.000083531 15 16 -0.000948182 0.000002090 0.001719963 16 8 -0.001212291 -0.000001285 0.001093254 17 8 -0.000228833 -0.000000960 0.000464886 18 1 0.000052903 -0.000004607 -0.000093134 19 1 0.000052863 0.000004609 -0.000093089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719963 RMS 0.000434882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 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 = 0.003990893 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.10639 # OF POINTS ALONG THE PATH = 110 # 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 0.766050 -0.744217 -0.783762 2 6 0 0.766124 0.744250 -0.783761 3 6 0 1.883915 1.416439 -0.099377 4 6 0 2.883319 0.728982 0.485741 5 6 0 2.883268 -0.729157 0.485706 6 6 0 1.883807 -1.416516 -0.099429 7 6 0 -0.200365 -1.473353 -1.368485 8 6 0 -0.200192 1.473480 -1.368532 9 1 0 1.865202 2.506592 -0.096829 10 1 0 3.714332 1.229085 0.981636 11 1 0 3.714253 -1.229342 0.981566 12 1 0 1.865016 -2.506669 -0.096930 13 1 0 -1.027938 -1.055065 -1.925081 14 1 0 -1.027775 1.055266 -1.925166 15 16 0 -1.951174 0.000201 0.592484 16 8 0 -1.507290 -0.000102 1.924266 17 8 0 -3.141343 -0.000229 -0.156300 18 1 0 -0.212138 2.554216 -1.360151 19 1 0 -0.212416 -2.554089 -1.360101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468680 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458139 0.000000 6 C 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488728 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440801 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393926 2.184337 1.089311 12 H 2.187624 3.499682 3.923154 3.441784 2.129753 13 H 2.148867 2.785462 4.233251 4.928774 4.606044 14 H 2.785453 2.148862 3.455704 4.606038 4.928765 15 S 3.135525 3.135501 4.146361 4.890279 4.890316 16 O 3.613198 3.613292 4.195473 4.677431 4.677390 17 O 4.026779 4.026941 5.221437 6.102501 6.102413 18 H 3.488372 2.136633 2.697689 4.039882 4.875373 19 H 2.136633 3.488373 4.663595 4.875373 4.039881 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946834 0.000000 9 H 3.923153 4.660863 2.636361 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636359 4.660863 5.013261 4.305709 13 H 3.455707 1.081499 2.718171 4.939450 6.012942 14 H 4.233241 2.718164 1.081499 3.717322 5.564826 15 S 4.146433 3.013651 3.013648 4.617561 5.810297 16 O 4.195368 3.836760 3.836987 4.662837 5.446540 17 O 5.221229 3.505544 3.505952 5.599391 7.057364 18 H 4.663595 4.027596 1.080834 2.431788 4.759948 19 H 2.697687 1.080835 4.027597 5.614521 5.934264 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564831 3.717320 0.000000 14 H 6.012932 4.939440 2.110331 0.000000 15 S 5.810355 4.617682 2.881680 2.881734 0.000000 16 O 5.446488 4.662677 4.019974 4.020181 1.403807 17 O 7.057241 5.599053 2.950889 2.951292 1.406123 18 H 5.934265 5.614522 3.743206 1.797598 3.655137 19 H 4.759946 2.431784 1.797596 3.743200 3.655169 16 17 18 19 16 O 0.000000 17 O 2.645540 0.000000 18 H 4.357678 4.068746 0.000000 19 H 4.357363 4.068163 5.108305 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): 1.6656680 0.6299354 0.6211000 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 329.6673825173 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 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) = -0.102867688067E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-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 0.000393866 -0.000005159 -0.000561784 2 6 0.000393960 0.000005216 -0.000561926 3 6 0.000185841 -0.000011312 -0.000205115 4 6 -0.000113585 0.000011068 0.000245267 5 6 -0.000113632 -0.000011053 0.000245343 6 6 0.000185717 0.000011336 -0.000204963 7 6 0.000564977 0.000030171 -0.000863759 8 6 0.000565299 -0.000030110 -0.000864144 9 1 0.000019022 -0.000001516 -0.000024694 10 1 -0.000033232 -0.000002187 0.000045794 11 1 -0.000033240 0.000002189 0.000045803 12 1 0.000019003 0.000001517 -0.000024673 13 1 0.000052936 0.000007586 -0.000078764 14 1 0.000052966 -0.000007578 -0.000078802 15 16 -0.000886113 0.000002158 0.001614052 16 8 -0.001153048 -0.000001322 0.001024382 17 8 -0.000199253 -0.000001004 0.000417323 18 1 0.000049279 -0.000003770 -0.000084693 19 1 0.000049238 0.000003771 -0.000084646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614052 RMS 0.000406175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004164906 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.35069 # OF POINTS ALONG THE PATH = 111 # 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 0.771494 -0.744219 -0.791620 2 6 0 0.771569 0.744253 -0.791622 3 6 0 1.886338 1.416465 -0.102323 4 6 0 2.881946 0.728994 0.489197 5 6 0 2.881895 -0.729169 0.489163 6 6 0 1.886229 -1.416542 -0.102373 7 6 0 -0.192492 -1.473003 -1.380604 8 6 0 -0.192314 1.473131 -1.380657 9 1 0 1.868240 2.506626 -0.100947 10 1 0 3.710106 1.229069 0.989863 11 1 0 3.710026 -1.229326 0.989794 12 1 0 1.868051 -2.506702 -0.101044 13 1 0 -1.019226 -1.053623 -1.937576 14 1 0 -1.019058 1.053825 -1.937668 15 16 0 -1.955851 0.000212 0.600905 16 8 0 -1.519431 -0.000117 1.935208 17 8 0 -3.143388 -0.000240 -0.152044 18 1 0 -0.203990 2.553820 -1.374103 19 1 0 -0.204275 -2.553691 -1.374045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346755 0.000000 5 C 2.468689 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782138 4.218663 3.674394 8 C 2.488480 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393931 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.148400 2.784334 4.232233 4.928093 4.605766 14 H 2.784325 2.148396 3.455623 4.605760 4.928084 15 S 3.151463 3.151436 4.154843 4.893657 4.893697 16 O 3.638354 3.638457 4.213965 4.689848 4.689801 17 O 4.035947 4.036115 5.225675 6.103084 6.102993 18 H 3.488254 2.136710 2.698235 4.040405 4.875700 19 H 2.136711 3.488255 4.663698 4.875700 4.040404 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946135 0.000000 9 H 3.923209 4.660642 2.636599 0.000000 10 H 3.393930 5.305712 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 3.455625 1.081474 2.716327 4.938222 6.012251 14 H 4.232223 2.716320 1.081473 3.717616 5.564723 15 S 4.154921 3.034168 3.034162 4.625837 5.810718 16 O 4.213848 3.863259 3.863504 4.680384 5.454597 17 O 5.225459 3.519400 3.519823 5.603874 7.055886 18 H 4.663698 4.026844 1.080771 2.432548 4.760614 19 H 2.698233 1.080772 4.026846 5.614526 5.934619 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564727 3.717614 0.000000 14 H 6.012242 4.938212 2.107449 0.000000 15 S 5.810779 4.625967 2.903742 2.903796 0.000000 16 O 5.454538 4.680206 4.044568 4.044791 1.403861 17 O 7.055759 5.603523 2.968131 2.968549 1.406121 18 H 5.934620 5.614526 3.741090 1.797756 3.672953 19 H 4.760612 2.432544 1.797753 3.741085 3.672991 16 17 18 19 16 O 0.000000 17 O 2.644590 0.000000 18 H 4.382295 4.081264 0.000000 19 H 4.381955 4.080660 5.107511 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): 1.6546157 0.6269449 0.6197782 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 329.3629179059 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 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) = -0.104688439110E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 0.000368278 -0.000005050 -0.000521760 2 6 0.000368380 0.000005113 -0.000521911 3 6 0.000173470 -0.000011398 -0.000190387 4 6 -0.000102805 0.000010487 0.000217380 5 6 -0.000102851 -0.000010474 0.000217452 6 6 0.000173342 0.000011423 -0.000190242 7 6 0.000530243 0.000025252 -0.000800151 8 6 0.000530595 -0.000025186 -0.000800572 9 1 0.000017602 -0.000001487 -0.000022546 10 1 -0.000030745 -0.000002090 0.000040980 11 1 -0.000030752 0.000002091 0.000040987 12 1 0.000017583 0.000001488 -0.000022525 13 1 0.000050398 0.000006173 -0.000074492 14 1 0.000050432 -0.000006166 -0.000074533 15 16 -0.000835462 0.000002239 0.001521719 16 8 -0.001097717 -0.000001366 0.000962099 17 8 -0.000172236 -0.000001051 0.000373427 18 1 0.000046144 -0.000003105 -0.000077488 19 1 0.000046100 0.000003107 -0.000077436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521719 RMS 0.000380735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004293479 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.59498 # OF POINTS ALONG THE PATH = 112 # 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 0.776938 -0.744220 -0.799421 2 6 0 0.777014 0.744255 -0.799424 3 6 0 1.888754 1.416486 -0.105244 4 6 0 2.880637 0.729005 0.492474 5 6 0 2.880585 -0.729179 0.492441 6 6 0 1.888643 -1.416562 -0.105292 7 6 0 -0.184590 -1.472701 -1.392626 8 6 0 -0.184407 1.472830 -1.392686 9 1 0 1.871239 2.506651 -0.104957 10 1 0 3.705982 1.229053 0.997782 11 1 0 3.705901 -1.229311 0.997714 12 1 0 1.871047 -2.506727 -0.105050 13 1 0 -1.010373 -1.052339 -1.950222 14 1 0 -1.010199 1.052542 -1.950323 15 16 0 -1.960576 0.000226 0.609395 16 8 0 -1.531779 -0.000133 1.946221 17 8 0 -3.145287 -0.000253 -0.147991 18 1 0 -0.195825 2.553471 -1.387778 19 1 0 -0.196118 -2.553341 -1.387709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468696 1.346747 0.000000 5 C 2.468697 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488264 1.344289 2.441041 3.674452 4.218617 9 H 3.499706 2.187614 1.090306 2.129750 3.441840 10 H 3.962707 3.470422 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393933 2.184337 1.089302 12 H 2.187615 3.499706 3.923253 3.441840 2.129750 13 H 2.147967 2.783314 4.231310 4.927465 4.605496 14 H 2.783305 2.147962 3.455532 4.605490 4.927457 15 S 3.167482 3.167452 4.163394 4.897156 4.897198 16 O 3.663658 3.663770 4.232655 4.702600 4.702547 17 O 4.044959 4.045133 5.229775 6.103587 6.103492 18 H 3.488150 2.136782 2.698722 4.040871 4.875993 19 H 2.136783 3.488152 4.663790 4.875993 4.040870 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945531 0.000000 9 H 3.923252 4.660448 2.636800 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636798 4.660448 5.013378 4.305726 13 H 3.455535 1.081450 2.714691 4.937115 6.011613 14 H 4.231300 2.714684 1.081450 3.717862 5.564606 15 S 4.163478 3.054787 3.054778 4.634143 5.811260 16 O 4.232525 3.889894 3.890159 4.698067 5.463019 17 O 5.229551 3.533121 3.533560 5.608204 7.054351 18 H 4.663790 4.026190 1.080712 2.433224 4.761205 19 H 2.698720 1.080713 4.026191 5.614530 5.934936 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564611 3.717861 0.000000 14 H 6.011604 4.937105 2.104881 0.000000 15 S 5.811326 4.634283 2.926161 2.926216 0.000000 16 O 5.462951 4.697867 4.069554 4.069794 1.403913 17 O 7.054218 5.607839 2.985427 2.985862 1.406120 18 H 5.934937 5.614530 3.739210 1.797901 3.690814 19 H 4.761203 2.433220 1.797898 3.739205 3.690859 16 17 18 19 16 O 0.000000 17 O 2.643696 0.000000 18 H 4.406951 4.093641 0.000000 19 H 4.406581 4.093013 5.106812 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): 1.6437109 0.6239544 0.6184279 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 329.0593561965 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 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) = -0.106393226530E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 0.000345045 -0.000005013 -0.000485415 2 6 0.000345154 0.000005082 -0.000485577 3 6 0.000162012 -0.000011279 -0.000176773 4 6 -0.000092188 0.000009824 0.000192155 5 6 -0.000092232 -0.000009812 0.000192220 6 6 0.000161880 0.000011304 -0.000176630 7 6 0.000499658 0.000021362 -0.000744206 8 6 0.000500040 -0.000021293 -0.000744660 9 1 0.000016251 -0.000001431 -0.000020529 10 1 -0.000028335 -0.000001985 0.000036653 11 1 -0.000028341 0.000001985 0.000036660 12 1 0.000016232 0.000001432 -0.000020508 13 1 0.000048176 0.000005030 -0.000070604 14 1 0.000048212 -0.000005021 -0.000070648 15 16 -0.000793283 0.000002331 0.001440384 16 8 -0.001047105 -0.000001416 0.000906048 17 8 -0.000147941 -0.000001102 0.000333962 18 1 0.000043407 -0.000002579 -0.000071294 19 1 0.000043359 0.000002581 -0.000071237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440384 RMS 0.000358210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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 68 Maximum DWI gradient std dev = 0.004380146 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.83927 # OF POINTS ALONG THE PATH = 113 # 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 0.782376 -0.744219 -0.807151 2 6 0 0.782455 0.744255 -0.807157 3 6 0 1.891162 1.416501 -0.108133 4 6 0 2.879403 0.729014 0.495564 5 6 0 2.879350 -0.729189 0.495532 6 6 0 1.891048 -1.416577 -0.108179 7 6 0 -0.176658 -1.472441 -1.404556 8 6 0 -0.176468 1.472571 -1.404624 9 1 0 1.874191 2.506671 -0.108842 10 1 0 3.701981 1.229039 1.005377 11 1 0 3.701899 -1.229297 1.005311 12 1 0 1.873995 -2.506746 -0.108932 13 1 0 -1.001380 -1.051194 -1.963011 14 1 0 -1.001199 1.051399 -1.963121 15 16 0 -1.965361 0.000241 0.617958 16 8 0 -1.544323 -0.000151 1.957297 17 8 0 -3.147038 -0.000267 -0.144146 18 1 0 -0.187638 2.553164 -1.401205 19 1 0 -0.187941 -2.553033 -1.401125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488076 3.781875 4.218574 3.674499 8 C 2.488075 1.344227 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470436 2.134037 1.089297 2.184335 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923285 3.441860 2.129747 13 H 2.147564 2.782391 4.230472 4.926886 4.605235 14 H 2.782382 2.147559 3.455435 4.605229 4.926878 15 S 3.183584 3.183551 4.172022 4.900798 4.900844 16 O 3.689084 3.689207 4.251525 4.715687 4.715627 17 O 4.053804 4.053986 5.233735 6.104021 6.103922 18 H 3.488060 2.136849 2.699156 4.041286 4.876255 19 H 2.136850 3.488062 4.663872 4.876255 4.041285 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781874 2.945012 0.000000 9 H 3.923284 4.660277 2.636971 0.000000 10 H 3.393931 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305730 2.458337 12 H 1.090302 2.636969 4.660277 5.013416 4.305729 13 H 3.455437 1.081428 2.713239 4.936117 6.011023 14 H 4.230462 2.713232 1.081427 3.718068 5.564480 15 S 4.172114 3.075518 3.075505 4.642476 5.811953 16 O 4.251380 3.916657 3.916944 4.715859 5.471816 17 O 5.233501 3.546701 3.547159 5.612372 7.052776 18 H 4.663872 4.025621 1.080656 2.433824 4.761730 19 H 2.699155 1.080657 4.025622 5.614533 5.935218 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564484 3.718067 0.000000 14 H 6.011014 4.936107 2.102593 0.000000 15 S 5.812025 4.642629 2.948928 2.948985 0.000000 16 O 5.471739 4.715636 4.094911 4.095171 1.403960 17 O 7.052637 5.611991 3.002760 3.003215 1.406116 18 H 5.935219 5.614534 3.737540 1.798035 3.708738 19 H 4.761729 2.433821 1.798032 3.737534 3.708790 16 17 18 19 16 O 0.000000 17 O 2.642869 0.000000 18 H 4.431653 4.105880 0.000000 19 H 4.431250 4.105224 5.106197 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): 1.6329614 0.6209631 0.6170476 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 328.7567741106 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 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) = -0.107995162284E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 0.000324167 -0.000005022 -0.000452786 2 6 0.000324283 0.000005097 -0.000452958 3 6 0.000151639 -0.000011022 -0.000164523 4 6 -0.000082102 0.000009144 0.000169690 5 6 -0.000082146 -0.000009134 0.000169751 6 6 0.000151502 0.000011047 -0.000164380 7 6 0.000472620 0.000018300 -0.000694880 8 6 0.000473030 -0.000018229 -0.000695364 9 1 0.000015012 -0.000001357 -0.000018706 10 1 -0.000026060 -0.000001877 0.000032816 11 1 -0.000026066 0.000001878 0.000032822 12 1 0.000014992 0.000001358 -0.000018686 13 1 0.000046222 0.000004098 -0.000067041 14 1 0.000046261 -0.000004089 -0.000067088 15 16 -0.000757387 0.000002435 0.001368180 16 8 -0.001001538 -0.000001473 0.000855708 17 8 -0.000126380 -0.000001156 0.000299233 18 1 0.000041000 -0.000002156 -0.000065924 19 1 0.000040949 0.000002158 -0.000065864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368180 RMS 0.000338278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004436453 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.08357 # OF POINTS ALONG THE PATH = 114 # 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 0.787806 -0.744217 -0.814805 2 6 0 0.787888 0.744254 -0.814814 3 6 0 1.893560 1.416513 -0.110987 4 6 0 2.878251 0.729022 0.498466 5 6 0 2.878197 -0.729197 0.498435 6 6 0 1.893444 -1.416588 -0.111030 7 6 0 -0.168696 -1.472216 -1.416396 8 6 0 -0.168499 1.472349 -1.416473 9 1 0 1.877091 2.506684 -0.112599 10 1 0 3.698113 1.229027 1.012644 11 1 0 3.698030 -1.229284 1.012579 12 1 0 1.876891 -2.506759 -0.112685 13 1 0 -0.992251 -1.050174 -1.975929 14 1 0 -0.992062 1.050380 -1.976050 15 16 0 -1.970210 0.000257 0.626592 16 8 0 -1.557056 -0.000171 1.968428 17 8 0 -3.148645 -0.000282 -0.140503 18 1 0 -0.179428 2.552895 -1.414403 19 1 0 -0.179742 -2.552763 -1.414310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487908 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134037 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499714 3.923307 3.441875 2.129743 13 H 2.147189 2.781556 4.229711 4.926353 4.604984 14 H 2.781546 2.147185 3.455333 4.604978 4.926345 15 S 3.199769 3.199732 4.180732 4.904598 4.904648 16 O 3.714616 3.714750 4.270563 4.729108 4.729041 17 O 4.062483 4.062673 5.237557 6.104395 6.104292 18 H 3.487981 2.136912 2.699544 4.041656 4.876490 19 H 2.136912 3.487982 4.663945 4.876489 4.041655 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637115 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305730 2.458311 12 H 1.090297 2.637113 4.660127 5.013443 4.305729 13 H 3.455336 1.081407 2.711951 4.935216 6.010478 14 H 4.229702 2.711944 1.081406 3.718240 5.564347 15 S 4.180832 3.096358 3.096341 4.650839 5.812813 16 O 4.270402 3.943538 3.943850 4.733747 5.480990 17 O 5.237313 3.560139 3.560619 5.616376 7.051173 18 H 4.663945 4.025127 1.080604 2.434358 4.762197 19 H 2.699543 1.080605 4.025128 5.614536 5.935470 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564351 3.718239 0.000000 14 H 6.010469 4.935206 2.100554 0.000000 15 S 5.812891 4.651004 2.972024 2.972083 0.000000 16 O 5.480903 4.733499 4.120615 4.120896 1.404001 17 O 7.051028 5.615978 3.020115 3.020591 1.406110 18 H 5.935470 5.614536 3.736054 1.798158 3.726731 19 H 4.762195 2.434355 1.798155 3.736048 3.726790 16 17 18 19 16 O 0.000000 17 O 2.642110 0.000000 18 H 4.456405 4.117983 0.000000 19 H 4.455966 4.117296 5.105658 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): 1.6223749 0.6179707 0.6156361 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 328.4552632790 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 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) = -0.109506074116E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305564 -0.000005055 -0.000423744 2 6 0.000305688 0.000005135 -0.000423926 3 6 0.000142409 -0.000010686 -0.000153718 4 6 -0.000072781 0.000008482 0.000149919 5 6 -0.000072826 -0.000008472 0.000149978 6 6 0.000142271 0.000010711 -0.000153576 7 6 0.000448637 0.000015890 -0.000651276 8 6 0.000449074 -0.000015818 -0.000651790 9 1 0.000013903 -0.000001278 -0.000017098 10 1 -0.000023965 -0.000001771 0.000029452 11 1 -0.000023971 0.000001772 0.000029457 12 1 0.000013883 0.000001279 -0.000017079 13 1 0.000044490 0.000003341 -0.000063759 14 1 0.000044533 -0.000003332 -0.000063809 15 16 -0.000726215 0.000002555 0.001303665 16 8 -0.000960938 -0.000001537 0.000810547 17 8 -0.000107436 -0.000001216 0.000269187 18 1 0.000038868 -0.000001816 -0.000061247 19 1 0.000038813 0.000001818 -0.000061183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303665 RMS 0.000320638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004475258 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32786 # OF POINTS ALONG THE PATH = 115 # 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 0.793229 -0.744214 -0.822382 2 6 0 0.793313 0.744252 -0.822394 3 6 0 1.895951 1.416520 -0.113807 4 6 0 2.877184 0.729030 0.501185 5 6 0 2.877129 -0.729204 0.501155 6 6 0 1.895832 -1.416595 -0.113848 7 6 0 -0.160706 -1.472024 -1.428145 8 6 0 -0.160502 1.472158 -1.428232 9 1 0 1.879941 2.506693 -0.116232 10 1 0 3.694384 1.229015 1.019592 11 1 0 3.694300 -1.229273 1.019527 12 1 0 1.879737 -2.506766 -0.116313 13 1 0 -0.982997 -1.049263 -1.988958 14 1 0 -0.982799 1.049472 -1.989090 15 16 0 -1.975123 0.000275 0.635293 16 8 0 -1.569974 -0.000192 1.979605 17 8 0 -3.150114 -0.000300 -0.137053 18 1 0 -0.171199 2.552659 -1.427386 19 1 0 -0.171524 -2.552525 -1.427278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473041 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438242 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487763 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184331 11 H 3.470464 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146842 2.780799 4.229021 4.925863 4.604744 14 H 2.780789 2.146837 3.455229 4.604739 4.925855 15 S 3.216030 3.215990 4.189525 4.908559 4.908613 16 O 3.740244 3.740390 4.289765 4.742858 4.742784 17 O 4.070999 4.071199 5.241249 6.104718 6.104610 18 H 3.487911 2.136969 2.699891 4.041986 4.876700 19 H 2.136970 3.487912 4.664009 4.876699 4.041985 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923320 4.659993 2.637236 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 3.455232 1.081388 2.710807 4.934403 6.009976 14 H 4.229011 2.710800 1.081387 3.718382 5.564211 15 S 4.189634 3.117298 3.117278 4.659231 5.813846 16 O 4.289586 3.970526 3.970866 4.751728 5.490541 17 O 5.240993 3.573437 3.573941 5.620222 7.049553 18 H 4.664009 4.024697 1.080555 2.434833 4.762611 19 H 2.699889 1.080556 4.024698 5.614538 5.935694 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 5.564215 3.718381 0.000000 14 H 6.009967 4.934393 2.098735 0.000000 15 S 5.813930 4.659412 2.995419 2.995481 0.000000 16 O 5.490443 4.751451 4.146635 4.146940 1.404038 17 O 7.049401 5.619805 3.037478 3.037979 1.406101 18 H 5.935695 5.614538 3.734732 1.798271 3.744790 19 H 4.762609 2.434829 1.798268 3.734726 3.744858 16 17 18 19 16 O 0.000000 17 O 2.641417 0.000000 18 H 4.481207 4.129951 0.000000 19 H 4.480727 4.129229 5.105185 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): 1.6119585 0.6149774 0.6141926 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 328.1549260499 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 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) = -0.110936490161E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.54D-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=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-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 0.000289077 -0.000005091 -0.000398023 2 6 0.000289200 0.000005172 -0.000398219 3 6 0.000134322 -0.000010308 -0.000144330 4 6 -0.000064360 0.000007868 0.000132675 5 6 -0.000064405 -0.000007858 0.000132731 6 6 0.000134174 0.000010338 -0.000144188 7 6 0.000427291 0.000013996 -0.000612645 8 6 0.000427754 -0.000013926 -0.000613181 9 1 0.000012927 -0.000001200 -0.000015705 10 1 -0.000022077 -0.000001672 0.000026522 11 1 -0.000022082 0.000001673 0.000026528 12 1 0.000012908 0.000001202 -0.000015688 13 1 0.000042940 0.000002723 -0.000060723 14 1 0.000042986 -0.000002717 -0.000060776 15 16 -0.000698657 0.000002688 0.001245743 16 8 -0.000924969 -0.000001608 0.000769982 17 8 -0.000090902 -0.000001282 0.000243529 18 1 0.000036963 -0.000001542 -0.000057147 19 1 0.000036910 0.000001544 -0.000057083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245743 RMS 0.000305006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508311 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.57215 # OF POINTS ALONG THE PATH = 116 # 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 0.798644 -0.744209 -0.829882 2 6 0 0.798731 0.744248 -0.829897 3 6 0 1.898337 1.416524 -0.116598 4 6 0 2.876202 0.729036 0.503727 5 6 0 2.876146 -0.729211 0.503698 6 6 0 1.898216 -1.416598 -0.116635 7 6 0 -0.152693 -1.471858 -1.439803 8 6 0 -0.152480 1.471993 -1.439900 9 1 0 1.882745 2.506697 -0.119752 10 1 0 3.690791 1.229003 1.026233 11 1 0 3.690706 -1.229262 1.026169 12 1 0 1.882537 -2.506770 -0.119829 13 1 0 -0.973626 -1.048450 -2.002077 14 1 0 -0.973418 1.048660 -2.002223 15 16 0 -1.980099 0.000295 0.644051 16 8 0 -1.583073 -0.000216 1.990819 17 8 0 -3.151452 -0.000319 -0.133779 18 1 0 -0.162953 2.552452 -1.440166 19 1 0 -0.163291 -2.552316 -1.440042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441323 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129732 3.441894 10 H 3.962732 3.470478 2.134038 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923328 3.441894 2.129733 13 H 2.146520 2.780112 4.228393 4.925413 4.604516 14 H 2.780103 2.146515 3.455125 4.604511 4.925404 15 S 3.232364 3.232319 4.198400 4.912679 4.912738 16 O 3.765960 3.766120 4.309127 4.756930 4.756847 17 O 4.079362 4.079573 5.244818 6.104997 6.104883 18 H 3.487849 2.137022 2.700200 4.042280 4.876888 19 H 2.137023 3.487850 4.664066 4.876887 4.042279 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637337 0.000000 10 H 3.393918 5.305502 4.572919 2.492952 0.000000 11 H 2.134037 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659876 5.013467 4.305722 13 H 3.455128 1.081369 2.709789 4.933668 6.009513 14 H 4.228383 2.709782 1.081368 3.718499 5.564074 15 S 4.198519 3.138326 3.138302 4.667655 5.815048 16 O 4.308930 3.997609 3.997979 4.769803 5.500459 17 O 5.244549 3.586598 3.587129 5.623919 7.047919 18 H 4.664066 4.024323 1.080509 2.435255 4.762980 19 H 2.700199 1.080510 4.024324 5.614539 5.935894 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564078 3.718498 0.000000 14 H 6.009504 4.933657 2.097110 0.000000 15 S 5.815140 4.667852 3.019081 3.019145 0.000000 16 O 5.500349 4.769496 4.172941 4.173272 1.404070 17 O 7.047759 5.623481 3.054839 3.055367 1.406090 18 H 5.935895 5.614539 3.733554 1.798375 3.762909 19 H 4.762978 2.435251 1.798372 3.733548 3.762985 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 4.506053 4.141789 0.000000 19 H 4.505530 4.141029 5.104768 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): 1.6017179 0.6127171 0.6119837 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 327.8558714221 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 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) = -0.112295651298E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-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 0.000274521 -0.000005123 -0.000375331 2 6 0.000274653 0.000005208 -0.000375532 3 6 0.000127246 -0.000009925 -0.000136221 4 6 -0.000056864 0.000007295 0.000117711 5 6 -0.000056909 -0.000007283 0.000117767 6 6 0.000127100 0.000009953 -0.000136075 7 6 0.000408182 0.000012502 -0.000578290 8 6 0.000408670 -0.000012432 -0.000578853 9 1 0.000012085 -0.000001130 -0.000014515 10 1 -0.000020391 -0.000001579 0.000023988 11 1 -0.000020397 0.000001579 0.000023994 12 1 0.000012064 0.000001131 -0.000014496 13 1 0.000041543 0.000002225 -0.000057908 14 1 0.000041590 -0.000002217 -0.000057962 15 16 -0.000673943 0.000002841 0.001193531 16 8 -0.000893098 -0.000001690 0.000733457 17 8 -0.000076523 -0.000001356 0.000221775 18 1 0.000035265 -0.000001322 -0.000053556 19 1 0.000035204 0.000001323 -0.000053484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193531 RMS 0.000291112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004541541 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81645 # OF POINTS ALONG THE PATH = 117 # 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 0.804055 -0.744203 -0.837309 2 6 0 0.804145 0.744244 -0.837329 3 6 0 1.900723 1.416526 -0.119363 4 6 0 2.875302 0.729042 0.506104 5 6 0 2.875245 -0.729216 0.506076 6 6 0 1.900598 -1.416599 -0.119398 7 6 0 -0.144660 -1.471714 -1.451367 8 6 0 -0.144437 1.471852 -1.451477 9 1 0 1.885511 2.506698 -0.123172 10 1 0 3.687329 1.228993 1.032587 11 1 0 3.687242 -1.229252 1.032525 12 1 0 1.885297 -2.506770 -0.123243 13 1 0 -0.964153 -1.047721 -2.015267 14 1 0 -0.963934 1.047934 -2.015426 15 16 0 -1.985131 0.000318 0.652861 16 8 0 -1.596350 -0.000243 2.002062 17 8 0 -3.152668 -0.000340 -0.130664 18 1 0 -0.154695 2.552269 -1.452751 19 1 0 -0.155048 -2.552131 -1.452610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468751 1.346718 0.000000 5 C 2.468752 2.874939 2.438253 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487518 3.781501 4.218434 3.674604 8 C 2.487517 1.344024 2.441366 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.146222 2.779488 4.227822 4.924999 4.604302 14 H 2.779479 2.146217 3.455021 4.604296 4.924990 15 S 3.248765 3.248716 4.207355 4.916949 4.917013 16 O 3.791760 3.791936 4.328648 4.771312 4.771219 17 O 4.087583 4.087805 5.248275 6.105235 6.105115 18 H 3.487793 2.137071 2.700477 4.042543 4.877057 19 H 2.137072 3.487795 4.664116 4.877056 4.042542 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923327 4.659770 2.637421 0.000000 10 H 3.393911 5.305468 4.572963 2.492961 0.000000 11 H 2.134038 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013468 4.305716 13 H 3.455024 1.081352 2.708882 4.933001 6.009087 14 H 4.227812 2.708874 1.081351 3.718596 5.563939 15 S 4.207485 3.159429 3.159400 4.676113 5.816412 16 O 4.328430 4.024774 4.025177 4.787977 5.510732 17 O 5.247992 3.599627 3.600188 5.627481 7.046274 18 H 4.664116 4.023996 1.080466 2.435631 4.763309 19 H 2.700476 1.080468 4.023997 5.614538 5.936073 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563943 3.718594 0.000000 14 H 6.009078 4.932990 2.095655 0.000000 15 S 5.816512 4.676328 3.042974 3.043041 0.000000 16 O 5.510609 4.787637 4.199502 4.199862 1.404100 17 O 7.046106 5.627019 3.072188 3.072746 1.406077 18 H 5.936074 5.614538 3.732502 1.798470 3.781078 19 H 4.763307 2.435628 1.798467 3.732496 3.781165 16 17 18 19 16 O 0.000000 17 O 2.640198 0.000000 18 H 4.530940 4.153501 0.000000 19 H 4.530369 4.152699 5.104400 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): 1.5916577 0.6112094 0.6089905 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 327.5582078199 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 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) = -0.113591547545E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 0.000261626 -0.000005144 -0.000355272 2 6 0.000261760 0.000005233 -0.000355484 3 6 0.000121130 -0.000009554 -0.000129234 4 6 -0.000050299 0.000006809 0.000104755 5 6 -0.000050344 -0.000006796 0.000104814 6 6 0.000120976 0.000009579 -0.000129082 7 6 0.000391011 0.000011328 -0.000547631 8 6 0.000391528 -0.000011261 -0.000548226 9 1 0.000011358 -0.000001066 -0.000013507 10 1 -0.000018904 -0.000001496 0.000021796 11 1 -0.000018908 0.000001496 0.000021801 12 1 0.000011337 0.000001068 -0.000013488 13 1 0.000040264 0.000001821 -0.000055288 14 1 0.000040316 -0.000001813 -0.000055347 15 16 -0.000651469 0.000003010 0.001146244 16 8 -0.000864777 -0.000001780 0.000700391 17 8 -0.000063994 -0.000001436 0.000203439 18 1 0.000033729 -0.000001143 -0.000050375 19 1 0.000033664 0.000001145 -0.000050302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146244 RMS 0.000278708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004589346 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.06074 # OF POINTS ALONG THE PATH = 118 # 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 0.809462 -0.744197 -0.844668 2 6 0 0.809556 0.744238 -0.844692 3 6 0 1.903109 1.416525 -0.122110 4 6 0 2.874479 0.729046 0.508327 5 6 0 2.874421 -0.729221 0.508300 6 6 0 1.902982 -1.416597 -0.122142 7 6 0 -0.136611 -1.471590 -1.462839 8 6 0 -0.136377 1.471729 -1.462963 9 1 0 1.888244 2.506695 -0.126507 10 1 0 3.683989 1.228983 1.038675 11 1 0 3.683901 -1.229243 1.038614 12 1 0 1.888025 -2.506767 -0.126573 13 1 0 -0.954588 -1.047067 -2.028507 14 1 0 -0.954357 1.047281 -2.028682 15 16 0 -1.990215 0.000342 0.661714 16 8 0 -1.609801 -0.000272 2.013327 17 8 0 -3.153770 -0.000364 -0.127690 18 1 0 -0.146431 2.552106 -1.465152 19 1 0 -0.146800 -2.551967 -1.464991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438254 1.346713 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441401 3.674618 4.218408 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923324 3.441901 2.129721 13 H 2.145945 2.778920 4.227300 4.924618 4.604099 14 H 2.778910 2.145940 3.454920 4.604094 4.924610 15 S 3.265228 3.265173 4.216388 4.921360 4.921431 16 O 3.817642 3.817834 4.348327 4.785990 4.785888 17 O 4.095675 4.095909 5.251631 6.105435 6.105309 18 H 3.487742 2.137117 2.700727 4.042780 4.877209 19 H 2.137118 3.487744 4.664159 4.877208 4.042779 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637492 0.000000 10 H 3.393903 5.305436 4.572999 2.492970 0.000000 11 H 2.134040 4.572998 5.305437 4.305708 2.458226 12 H 1.090282 2.637490 4.659675 5.013463 4.305708 13 H 3.454923 1.081336 2.708070 4.932396 6.008695 14 H 4.227290 2.708062 1.081335 3.718675 5.563807 15 S 4.216531 3.180591 3.180557 4.684607 5.817925 16 O 4.348086 4.052011 4.052450 4.806256 5.521344 17 O 5.251332 3.612531 3.613124 5.630919 7.044618 18 H 4.664159 4.023708 1.080426 2.435968 4.763604 19 H 2.700725 1.080428 4.023710 5.614536 5.936234 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563812 3.718673 0.000000 14 H 6.008686 4.932385 2.094348 0.000000 15 S 5.818035 4.684842 3.067063 3.067134 0.000000 16 O 5.521206 4.805880 4.226287 4.226679 1.404127 17 O 7.044441 5.630431 3.089513 3.090105 1.406065 18 H 5.936235 5.614536 3.731559 1.798557 3.799289 19 H 4.763602 2.435964 1.798554 3.731553 3.799386 16 17 18 19 16 O 0.000000 17 O 2.639657 0.000000 18 H 4.555865 4.165092 0.000000 19 H 4.555240 4.164243 5.104073 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): 1.5817812 0.6096703 0.6059989 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 327.2620413321 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 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) = -0.114830979969E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 0.000250191 -0.000005140 -0.000337472 2 6 0.000250335 0.000005235 -0.000337698 3 6 0.000115797 -0.000009201 -0.000123233 4 6 -0.000044600 0.000006369 0.000093557 5 6 -0.000044642 -0.000006357 0.000093613 6 6 0.000115639 0.000009227 -0.000123079 7 6 0.000375440 0.000010401 -0.000520113 8 6 0.000375987 -0.000010336 -0.000520737 9 1 0.000010735 -0.000001012 -0.000012652 10 1 -0.000017600 -0.000001420 0.000019893 11 1 -0.000017604 0.000001419 0.000019897 12 1 0.000010713 0.000001013 -0.000012632 13 1 0.000039082 0.000001491 -0.000052844 14 1 0.000039137 -0.000001483 -0.000052904 15 16 -0.000630769 0.000003191 0.001103188 16 8 -0.000839415 -0.000001876 0.000670259 17 8 -0.000053034 -0.000001520 0.000187980 18 1 0.000032337 -0.000001000 -0.000047551 19 1 0.000032269 0.000001001 -0.000047473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103188 RMS 0.000267558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004652890 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30504 # OF POINTS ALONG THE PATH = 119 # 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 0.814868 -0.744189 -0.851965 2 6 0 0.814966 0.744232 -0.851993 3 6 0 1.905501 1.416522 -0.124844 4 6 0 2.873728 0.729050 0.510408 5 6 0 2.873669 -0.729225 0.510382 6 6 0 1.905370 -1.416594 -0.124872 7 6 0 -0.128550 -1.471480 -1.474218 8 6 0 -0.128305 1.471622 -1.474356 9 1 0 1.890953 2.506691 -0.129772 10 1 0 3.680761 1.228974 1.044520 11 1 0 3.680671 -1.229234 1.044460 12 1 0 1.890728 -2.506762 -0.129833 13 1 0 -0.944945 -1.046476 -2.041778 14 1 0 -0.944700 1.046693 -2.041971 15 16 0 -1.995344 0.000370 0.670604 16 8 0 -1.623423 -0.000305 2.024606 17 8 0 -3.154763 -0.000390 -0.124839 18 1 0 -0.138165 2.551961 -1.477377 19 1 0 -0.138552 -2.551820 -1.477194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438256 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487320 1.343946 2.441430 3.674630 4.218383 9 H 3.499677 2.187604 1.090277 2.129715 3.441900 10 H 3.962747 3.470521 2.134042 1.089266 2.184318 11 H 3.470522 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923315 3.441901 2.129715 13 H 2.145688 2.778401 4.226823 4.924268 4.603910 14 H 2.778390 2.145683 3.454821 4.603904 4.924260 15 S 3.281749 3.281687 4.225495 4.925901 4.925979 16 O 3.843604 3.843813 4.368162 4.800951 4.800837 17 O 4.103647 4.103895 5.254893 6.105598 6.105464 18 H 3.487695 2.137159 2.700951 4.042994 4.877347 19 H 2.137160 3.487697 4.664197 4.877346 4.042992 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637551 0.000000 10 H 3.393894 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573028 5.305408 4.305699 2.458208 12 H 1.090278 2.637549 4.659589 5.013453 4.305699 13 H 3.454824 1.081321 2.707339 4.931843 6.008333 14 H 4.226813 2.707331 1.081320 3.718740 5.563681 15 S 4.225652 3.201800 3.201760 4.693138 5.819574 16 O 4.367896 4.079310 4.079789 4.824646 5.532275 17 O 5.254576 3.625313 3.625943 5.634245 7.042948 18 H 4.664197 4.023454 1.080389 2.436269 4.763870 19 H 2.700950 1.080390 4.023456 5.614532 5.936379 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563685 3.718738 0.000000 14 H 6.008324 4.931832 2.093169 0.000000 15 S 5.819694 4.693396 3.091317 3.091392 0.000000 16 O 5.532122 4.824230 4.253268 4.253694 1.404154 17 O 7.042760 5.633729 3.106806 3.107435 1.406052 18 H 5.936380 5.614532 3.730709 1.798637 3.817532 19 H 4.763868 2.436266 1.798635 3.730703 3.817642 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 4.580823 4.176567 0.000000 19 H 4.580140 4.175666 5.103781 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): 1.5720900 0.6081005 0.6030100 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 326.9674733727 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 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) = -0.116019646745E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-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 0.000239956 -0.000005130 -0.000321586 2 6 0.000240105 0.000005228 -0.000321822 3 6 0.000111136 -0.000008877 -0.000118019 4 6 -0.000039678 0.000006009 0.000083826 5 6 -0.000039727 -0.000005999 0.000083886 6 6 0.000110976 0.000008903 -0.000117859 7 6 0.000361211 0.000009664 -0.000495226 8 6 0.000361791 -0.000009602 -0.000495885 9 1 0.000010198 -0.000000965 -0.000011928 10 1 -0.000016459 -0.000001356 0.000018236 11 1 -0.000016462 0.000001356 0.000018240 12 1 0.000010175 0.000000966 -0.000011908 13 1 0.000037974 0.000001227 -0.000050552 14 1 0.000038034 -0.000001219 -0.000050616 15 16 -0.000611465 0.000003395 0.001063718 16 8 -0.000816457 -0.000001990 0.000642567 17 8 -0.000043357 -0.000001610 0.000174895 18 1 0.000031059 -0.000000885 -0.000045024 19 1 0.000030988 0.000000886 -0.000044943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063718 RMS 0.000257449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004737662 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54933 # OF POINTS ALONG THE PATH = 120 # 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 0.820275 -0.744180 -0.859204 2 6 0 0.820377 0.744224 -0.859237 3 6 0 1.907899 1.416517 -0.127571 4 6 0 2.873043 0.729054 0.512358 5 6 0 2.872982 -0.729228 0.512334 6 6 0 1.907764 -1.416588 -0.127595 7 6 0 -0.120481 -1.471383 -1.485504 8 6 0 -0.120223 1.471527 -1.485658 9 1 0 1.893643 2.506684 -0.132981 10 1 0 3.677634 1.228966 1.050142 11 1 0 3.677542 -1.229226 1.050083 12 1 0 1.893413 -2.506755 -0.133036 13 1 0 -0.935235 -1.045940 -2.055063 14 1 0 -0.934975 1.046159 -2.055275 15 16 0 -2.000512 0.000400 0.679525 16 8 0 -1.637212 -0.000340 2.035894 17 8 0 -3.155653 -0.000419 -0.122097 18 1 0 -0.129901 2.551830 -1.489436 19 1 0 -0.130307 -2.551687 -1.489229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833105 2.438254 1.346706 7 C 1.343911 2.487236 3.781306 4.218360 3.674639 8 C 2.487235 1.343912 2.441455 3.674639 4.218361 9 H 3.499663 2.187605 1.090274 2.129708 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923303 3.441899 2.129709 13 H 2.145449 2.777924 4.226385 4.923945 4.603732 14 H 2.777913 2.145444 3.454727 4.603726 4.923936 15 S 3.298321 3.298254 4.234674 4.930559 4.930644 16 O 3.869642 3.869871 4.388151 4.816178 4.816053 17 O 4.111509 4.111773 5.258069 6.105722 6.105580 18 H 3.487651 2.137198 2.701155 4.043188 4.877472 19 H 2.137199 3.487653 4.664230 4.877471 4.043186 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637601 0.000000 10 H 3.393885 5.305380 4.573055 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090275 2.637599 4.659511 5.013440 4.305690 13 H 3.454730 1.081307 2.706678 4.931338 6.007999 14 H 4.226374 2.706670 1.081306 3.718793 5.563559 15 S 4.234846 3.223044 3.222998 4.701709 5.821345 16 O 4.387858 4.106663 4.107186 4.843153 5.543508 17 O 5.257733 3.637978 3.638648 5.637470 7.041259 18 H 4.664229 4.023227 1.080353 2.436542 4.764110 19 H 2.701154 1.080355 4.023228 5.614526 5.936510 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563564 3.718792 0.000000 14 H 6.007990 4.931326 2.092099 0.000000 15 S 5.821477 4.701992 3.115705 3.115784 0.000000 16 O 5.543338 4.842694 4.280418 4.280883 1.404180 17 O 7.041060 5.636923 3.124057 3.124726 1.406041 18 H 5.936511 5.614526 3.729939 1.798711 3.835801 19 H 4.764108 2.436538 1.798708 3.729933 3.835924 16 17 18 19 16 O 0.000000 17 O 2.638671 0.000000 18 H 4.605812 4.187931 0.000000 19 H 4.605065 4.186973 5.103518 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): 1.5625851 0.6065008 0.6000249 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 326.6746022391 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 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) = -0.117162223808E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-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 0.000230722 -0.000005099 -0.000307266 2 6 0.000230875 0.000005199 -0.000307516 3 6 0.000107003 -0.000008584 -0.000113465 4 6 -0.000035438 0.000005685 0.000075342 5 6 -0.000035484 -0.000005672 0.000075402 6 6 0.000106835 0.000008608 -0.000113303 7 6 0.000348052 0.000009077 -0.000472522 8 6 0.000348665 -0.000009019 -0.000473214 9 1 0.000009731 -0.000000924 -0.000011311 10 1 -0.000015460 -0.000001297 0.000016781 11 1 -0.000015464 0.000001296 0.000016786 12 1 0.000009707 0.000000925 -0.000011289 13 1 0.000036924 0.000001011 -0.000048399 14 1 0.000036986 -0.000001003 -0.000048465 15 16 -0.000593216 0.000003614 0.001027216 16 8 -0.000795402 -0.000002109 0.000616877 17 8 -0.000034713 -0.000001709 0.000163734 18 1 0.000029876 -0.000000791 -0.000042737 19 1 0.000029800 0.000000792 -0.000042652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027216 RMS 0.000248185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004842474 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79363 # OF POINTS ALONG THE PATH = 121 # 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 0.825684 -0.744170 -0.866391 2 6 0 0.825791 0.744216 -0.866430 3 6 0 1.910305 1.416511 -0.130295 4 6 0 2.872417 0.729057 0.514189 5 6 0 2.872355 -0.729231 0.514165 6 6 0 1.910167 -1.416582 -0.130315 7 6 0 -0.112407 -1.471296 -1.496698 8 6 0 -0.112135 1.471442 -1.496869 9 1 0 1.896321 2.506677 -0.136148 10 1 0 3.674597 1.228957 1.055562 11 1 0 3.674504 -1.229218 1.055504 12 1 0 1.896085 -2.506747 -0.136197 13 1 0 -0.925468 -1.045451 -2.068347 14 1 0 -0.925192 1.045672 -2.068579 15 16 0 -2.005713 0.000434 0.688473 16 8 0 -1.651163 -0.000379 2.047184 17 8 0 -3.156444 -0.000450 -0.119450 18 1 0 -0.121643 2.551711 -1.501336 19 1 0 -0.122069 -2.551566 -1.501103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438252 1.346704 7 C 1.343880 2.487157 3.781250 4.218340 3.674647 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499646 2.187605 1.090271 2.129702 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393877 2.184309 1.089255 12 H 2.187605 3.499647 3.923288 3.441896 2.129703 13 H 2.145227 2.777484 4.225980 4.923647 4.603566 14 H 2.777473 2.145222 3.454636 4.603560 4.923638 15 S 3.314943 3.314868 4.243919 4.935323 4.935416 16 O 3.895756 3.896007 4.408293 4.831659 4.831520 17 O 4.119270 4.119551 5.261164 6.105804 6.105653 18 H 3.487609 2.137235 2.701341 4.043365 4.877586 19 H 2.137236 3.487611 4.664258 4.877585 4.043364 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637645 0.000000 10 H 3.393876 5.305355 4.573078 2.492990 0.000000 11 H 2.134047 4.573076 5.305356 4.305680 2.458176 12 H 1.090272 2.637643 4.659437 5.013423 4.305680 13 H 3.454639 1.081293 2.706076 4.930872 6.007690 14 H 4.225969 2.706067 1.081292 3.718838 5.563443 15 S 4.244109 3.244313 3.244260 4.710321 5.823224 16 O 4.407970 4.134061 4.134632 4.861781 5.555025 17 O 5.260807 3.650529 3.651242 5.640603 7.039546 18 H 4.664257 4.023021 1.080320 2.436790 4.764330 19 H 2.701340 1.080322 4.023023 5.614519 5.936629 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563448 3.718837 0.000000 14 H 6.007680 4.930860 2.091123 0.000000 15 S 5.823368 4.710632 3.140201 3.140284 0.000000 16 O 5.554836 4.861275 4.307714 4.308220 1.404208 17 O 7.039335 5.640022 3.141255 3.141968 1.406031 18 H 5.936631 5.614519 3.729237 1.798780 3.854088 19 H 4.764327 2.436786 1.798777 3.729230 3.854226 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 4.630830 4.199185 0.000000 19 H 4.630013 4.198165 5.103277 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): 1.5532666 0.6048723 0.5970449 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 326.3835189020 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 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) = -0.118262482817E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 0.000222245 -0.000005073 -0.000294205 2 6 0.000222407 0.000005177 -0.000294470 3 6 0.000103306 -0.000008314 -0.000109419 4 6 -0.000031792 0.000005424 0.000067868 5 6 -0.000031845 -0.000005412 0.000067935 6 6 0.000103136 0.000008339 -0.000109253 7 6 0.000335753 0.000008609 -0.000451592 8 6 0.000336403 -0.000008555 -0.000452322 9 1 0.000009325 -0.000000888 -0.000010781 10 1 -0.000014582 -0.000001246 0.000015493 11 1 -0.000014584 0.000001246 0.000015495 12 1 0.000009302 0.000000890 -0.000010760 13 1 0.000035906 0.000000836 -0.000046350 14 1 0.000035971 -0.000000828 -0.000046417 15 16 -0.000575738 0.000003846 0.000993133 16 8 -0.000775808 -0.000002235 0.000592772 17 8 -0.000026868 -0.000001813 0.000154102 18 1 0.000028772 -0.000000718 -0.000040660 19 1 0.000028692 0.000000718 -0.000040569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993133 RMS 0.000239594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004971176 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03792 # OF POINTS ALONG THE PATH = 122 # 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 0.831096 -0.744160 -0.873531 2 6 0 0.831208 0.744208 -0.873576 3 6 0 1.912722 1.416504 -0.133021 4 6 0 2.871845 0.729059 0.515908 5 6 0 2.871781 -0.729234 0.515886 6 6 0 1.912580 -1.416574 -0.133037 7 6 0 -0.104331 -1.471217 -1.507801 8 6 0 -0.104044 1.471365 -1.507992 9 1 0 1.898993 2.506668 -0.139283 10 1 0 3.671640 1.228950 1.060796 11 1 0 3.671546 -1.229211 1.060739 12 1 0 1.898749 -2.506737 -0.139325 13 1 0 -0.915656 -1.045001 -2.081614 14 1 0 -0.915361 1.045225 -2.081868 15 16 0 -2.010941 0.000471 0.697445 16 8 0 -1.665275 -0.000423 2.058472 17 8 0 -3.157138 -0.000485 -0.116886 18 1 0 -0.113393 2.551602 -1.513086 19 1 0 -0.113843 -2.551455 -1.512825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874990 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674655 8 C 2.487082 1.343851 2.441495 3.674656 4.218323 9 H 3.499629 2.187605 1.090268 2.129696 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184305 1.089250 12 H 2.187605 3.499630 3.923271 3.441892 2.129697 13 H 2.145021 2.777077 4.225606 4.923370 4.603411 14 H 2.777066 2.145014 3.454549 4.603405 4.923361 15 S 3.331608 3.331525 4.253229 4.940181 4.940284 16 O 3.921945 3.922219 4.428588 4.847381 4.847227 17 O 4.126933 4.127233 5.264181 6.105841 6.105681 18 H 3.487569 2.137269 2.701512 4.043528 4.877691 19 H 2.137270 3.487571 4.664281 4.877690 4.043527 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659368 2.637683 0.000000 10 H 3.393866 5.305332 4.573098 2.492997 0.000000 11 H 2.134050 4.573097 5.305334 4.305669 2.458161 12 H 1.090269 2.637680 4.659369 5.013404 4.305669 13 H 3.454553 1.081281 2.705523 4.930441 6.007402 14 H 4.225594 2.705513 1.081280 3.718877 5.563334 15 S 4.253437 3.265598 3.265537 4.718974 5.825196 16 O 4.428232 4.161500 4.162122 4.880536 5.566811 17 O 5.263801 3.662967 3.663728 5.643649 7.037802 18 H 4.664281 4.022832 1.080289 2.437017 4.764531 19 H 2.701510 1.080291 4.022834 5.614510 5.936739 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563339 3.718875 0.000000 14 H 6.007392 4.930428 2.090226 0.000000 15 S 5.825355 4.719317 3.164779 3.164867 0.000000 16 O 5.566602 4.879978 4.335134 4.335685 1.404237 17 O 7.037577 5.643030 3.158388 3.159150 1.406024 18 H 5.936740 5.614510 3.728592 1.798843 3.872389 19 H 4.764528 2.437012 1.798840 3.728585 3.872544 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 4.655877 4.210333 0.000000 19 H 4.654983 4.209244 5.103056 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): 1.5441340 0.6032161 0.5940712 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 326.0943101100 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 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) = -0.119323392935E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-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=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-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 0.000214382 -0.000005015 -0.000282147 2 6 0.000214552 0.000005122 -0.000282423 3 6 0.000099931 -0.000008069 -0.000105787 4 6 -0.000028634 0.000005186 0.000061236 5 6 -0.000028683 -0.000005175 0.000061301 6 6 0.000099755 0.000008094 -0.000105611 7 6 0.000324082 0.000008218 -0.000432069 8 6 0.000324764 -0.000008169 -0.000432832 9 1 0.000008962 -0.000000859 -0.000010316 10 1 -0.000013804 -0.000001203 0.000014339 11 1 -0.000013806 0.000001202 0.000014343 12 1 0.000008935 0.000000860 -0.000010292 13 1 0.000034909 0.000000693 -0.000044395 14 1 0.000034980 -0.000000686 -0.000044469 15 16 -0.000558791 0.000004098 0.000960959 16 8 -0.000757287 -0.000002377 0.000569904 17 8 -0.000019621 -0.000001921 0.000145652 18 1 0.000027729 -0.000000659 -0.000038744 19 1 0.000027645 0.000000659 -0.000038649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960959 RMS 0.000231523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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 47 Maximum DWI gradient std dev = 0.005119624 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28222 # OF POINTS ALONG THE PATH = 123 # 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 0.836513 -0.744149 -0.880626 2 6 0 0.836630 0.744198 -0.880678 3 6 0 1.915151 1.416496 -0.135754 4 6 0 2.871321 0.729062 0.517525 5 6 0 2.871255 -0.729236 0.517505 6 6 0 1.915003 -1.416565 -0.135764 7 6 0 -0.096257 -1.471144 -1.518813 8 6 0 -0.095953 1.471293 -1.519025 9 1 0 1.901662 2.506658 -0.142396 10 1 0 3.668756 1.228942 1.065859 11 1 0 3.668661 -1.229204 1.065803 12 1 0 1.901411 -2.506726 -0.142431 13 1 0 -0.905808 -1.044585 -2.094851 14 1 0 -0.905494 1.044811 -2.095130 15 16 0 -2.016192 0.000512 0.706436 16 8 0 -1.679545 -0.000470 2.069754 17 8 0 -3.157735 -0.000524 -0.114397 18 1 0 -0.105155 2.551500 -1.524694 19 1 0 -0.105630 -2.551351 -1.524403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473127 0.000000 4 C 2.874999 2.468839 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674663 8 C 2.487012 1.343825 2.441512 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184300 1.089245 12 H 2.187606 3.499611 3.923252 3.441887 2.129691 13 H 2.144827 2.776698 4.225256 4.923112 4.603266 14 H 2.776686 2.144821 3.454467 4.603259 4.923102 15 S 3.348315 3.348222 4.262599 4.945124 4.945237 16 O 3.948209 3.948509 4.449033 4.863334 4.863164 17 O 4.134501 4.134821 5.267121 6.105827 6.105656 18 H 3.487529 2.137301 2.701670 4.043680 4.877788 19 H 2.137302 3.487532 4.664302 4.877787 4.043678 6 7 8 9 10 6 C 0.000000 7 C 2.441510 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923251 4.659303 2.637717 0.000000 10 H 3.393856 5.305311 4.573117 2.493002 0.000000 11 H 2.134053 4.573115 5.305312 4.305658 2.458146 12 H 1.090266 2.637714 4.659304 5.013384 4.305658 13 H 3.454471 1.081270 2.705011 4.930040 6.007134 14 H 4.225245 2.705001 1.081269 3.718910 5.563230 15 S 4.262829 3.286891 3.286821 4.727669 5.827252 16 O 4.448642 4.188973 4.189653 4.899423 5.578852 17 O 5.266716 3.675289 3.676103 5.646613 7.036020 18 H 4.664301 4.022657 1.080260 2.437226 4.764718 19 H 2.701669 1.080262 4.022659 5.614500 5.936840 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563235 3.718908 0.000000 14 H 6.007124 4.930027 2.089396 0.000000 15 S 5.827426 4.728047 3.189419 3.189512 0.000000 16 O 5.578621 4.898809 4.362658 4.363259 1.404267 17 O 7.035780 5.645953 3.175443 3.176258 1.406019 18 H 5.936841 5.614500 3.727995 1.798903 3.890699 19 H 4.764715 2.437222 1.798899 3.727987 3.890873 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 4.680952 4.221375 0.000000 19 H 4.679975 4.220210 5.102850 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): 1.5351866 0.6015333 0.5911048 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 325.8070571403 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 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) = -0.120347227751E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-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 0.000206954 -0.000004963 -0.000270847 2 6 0.000207133 0.000005073 -0.000271143 3 6 0.000096806 -0.000007847 -0.000102456 4 6 -0.000025881 0.000004995 0.000055277 5 6 -0.000025931 -0.000004981 0.000055345 6 6 0.000096621 0.000007870 -0.000102270 7 6 0.000312874 0.000007901 -0.000413643 8 6 0.000313594 -0.000007856 -0.000414441 9 1 0.000008633 -0.000000832 -0.000009907 10 1 -0.000013105 -0.000001162 0.000013290 11 1 -0.000013107 0.000001162 0.000013295 12 1 0.000008607 0.000000833 -0.000009883 13 1 0.000033919 0.000000574 -0.000042514 14 1 0.000033994 -0.000000569 -0.000042591 15 16 -0.000542176 0.000004368 0.000930254 16 8 -0.000739502 -0.000002525 0.000547963 17 8 -0.000012802 -0.000002042 0.000138091 18 1 0.000026728 -0.000000612 -0.000036960 19 1 0.000026639 0.000000611 -0.000036859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930254 RMS 0.000223843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292046 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52651 # OF POINTS ALONG THE PATH = 124 # 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 0.841933 -0.744137 -0.887681 2 6 0 0.842056 0.744188 -0.887740 3 6 0 1.917592 1.416488 -0.138495 4 6 0 2.870841 0.729063 0.519045 5 6 0 2.870774 -0.729237 0.519027 6 6 0 1.917439 -1.416556 -0.138501 7 6 0 -0.088188 -1.471075 -1.529736 8 6 0 -0.087865 1.471227 -1.529971 9 1 0 1.904332 2.506647 -0.145497 10 1 0 3.665938 1.228935 1.070764 11 1 0 3.665840 -1.229198 1.070708 12 1 0 1.904073 -2.506715 -0.145523 13 1 0 -0.895934 -1.044197 -2.108046 14 1 0 -0.895599 1.044425 -2.108352 15 16 0 -2.021461 0.000558 0.715447 16 8 0 -1.693974 -0.000523 2.081028 17 8 0 -3.158232 -0.000566 -0.111977 18 1 0 -0.096931 2.551404 -1.536167 19 1 0 -0.097434 -2.551252 -1.535841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473136 0.000000 4 C 2.875007 2.468854 1.346699 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343800 2.486946 3.781100 4.218289 3.674671 8 C 2.486946 1.343800 2.441527 3.674672 4.218291 9 H 3.499590 2.187605 1.090262 2.129685 3.441882 10 H 3.962767 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499591 3.923232 3.441882 2.129686 13 H 2.144647 2.776343 4.224929 4.922871 4.603130 14 H 2.776330 2.144640 3.454389 4.603123 4.922861 15 S 3.365058 3.364955 4.272026 4.950142 4.950267 16 O 3.974547 3.974874 4.469632 4.879510 4.879323 17 O 4.141973 4.142315 5.269984 6.105757 6.105575 18 H 3.487490 2.137331 2.701818 4.043822 4.877879 19 H 2.137332 3.487493 4.664319 4.877877 4.043820 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923231 4.659241 2.637748 0.000000 10 H 3.393846 5.305291 4.573135 2.493008 0.000000 11 H 2.134056 4.573133 5.305292 4.305648 2.458133 12 H 1.090263 2.637745 4.659241 5.013362 4.305648 13 H 3.454393 1.081259 2.704534 4.929664 6.006883 14 H 4.224917 2.704523 1.081258 3.718939 5.563132 15 S 4.272279 3.308185 3.308105 4.736408 5.829379 16 O 4.469202 4.216478 4.217220 4.918447 5.591140 17 O 5.269552 3.687493 3.688365 5.649496 7.034191 18 H 4.664318 4.022493 1.080233 2.437421 4.764892 19 H 2.701816 1.080235 4.022495 5.614488 5.936933 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563137 3.718938 0.000000 14 H 6.006872 4.929650 2.088621 0.000000 15 S 5.829571 4.736824 3.214099 3.214197 0.000000 16 O 5.590885 4.917771 4.390269 4.390925 1.404301 17 O 7.033935 5.648791 3.192405 3.193279 1.406016 18 H 5.936935 5.614487 3.727438 1.798958 3.909014 19 H 4.764889 2.437416 1.798955 3.727429 3.909209 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.706057 4.232308 0.000000 19 H 4.704988 4.231061 5.102656 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): 1.5264234 0.5998250 0.5881470 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 325.5218374997 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 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) = -0.121335669293E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-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=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199840 -0.000004901 -0.000260140 2 6 0.000200027 0.000005016 -0.000260442 3 6 0.000093846 -0.000007644 -0.000099329 4 6 -0.000023452 0.000004840 0.000049854 5 6 -0.000023496 -0.000004824 0.000049921 6 6 0.000093651 0.000007664 -0.000099127 7 6 0.000301965 0.000007624 -0.000396030 8 6 0.000302729 -0.000007584 -0.000396875 9 1 0.000008336 -0.000000809 -0.000009544 10 1 -0.000012466 -0.000001127 0.000012323 11 1 -0.000012471 0.000001126 0.000012329 12 1 0.000008309 0.000000809 -0.000009518 13 1 0.000032929 0.000000478 -0.000040698 14 1 0.000033006 -0.000000471 -0.000040775 15 16 -0.000525723 0.000004651 0.000900621 16 8 -0.000722185 -0.000002684 0.000526686 17 8 -0.000006267 -0.000002163 0.000131187 18 1 0.000025761 -0.000000573 -0.000035278 19 1 0.000025660 0.000000574 -0.000035166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900621 RMS 0.000216442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491782 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77081 # OF POINTS ALONG THE PATH = 125 # 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 0.847357 -0.744125 -0.894697 2 6 0 0.847487 0.744178 -0.894764 3 6 0 1.920046 1.416479 -0.141250 4 6 0 2.870402 0.729065 0.520474 5 6 0 2.870333 -0.729239 0.520457 6 6 0 1.919888 -1.416547 -0.141250 7 6 0 -0.080128 -1.471009 -1.540568 8 6 0 -0.079784 1.471163 -1.540828 9 1 0 1.907008 2.506636 -0.148591 10 1 0 3.663179 1.228928 1.075519 11 1 0 3.663080 -1.229191 1.075464 12 1 0 1.906740 -2.506703 -0.148609 13 1 0 -0.886045 -1.043832 -2.121187 14 1 0 -0.885685 1.044063 -2.121522 15 16 0 -2.026743 0.000608 0.724476 16 8 0 -1.708561 -0.000580 2.092291 17 8 0 -3.158627 -0.000612 -0.109623 18 1 0 -0.088725 2.551312 -1.547509 19 1 0 -0.089258 -2.551159 -1.547146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781054 4.218275 3.674679 8 C 2.486881 1.343777 2.441542 3.674680 4.218277 9 H 3.499569 2.187606 1.090259 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184288 11 H 3.470608 3.962770 3.393838 2.184289 1.089235 12 H 2.187606 3.499570 3.923212 3.441876 2.129681 13 H 2.144477 2.776008 4.224622 4.922644 4.603002 14 H 2.775995 2.144470 3.454316 4.602995 4.922634 15 S 3.381834 3.381720 4.281508 4.955229 4.955366 16 O 4.000959 4.001318 4.490384 4.895906 4.895700 17 O 4.149345 4.149712 5.272767 6.105624 6.105429 18 H 3.487452 2.137359 2.701957 4.043955 4.877963 19 H 2.137360 3.487454 4.664333 4.877962 4.043953 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637777 0.000000 10 H 3.393836 5.305272 4.573152 2.493014 0.000000 11 H 2.134060 4.573150 5.305274 4.305637 2.458119 12 H 1.090261 2.637775 4.659181 5.013339 4.305637 13 H 3.454320 1.081249 2.704085 4.929310 6.006646 14 H 4.224609 2.704074 1.081248 3.718966 5.563040 15 S 4.281787 3.329472 3.329381 4.745189 5.831570 16 O 4.489912 4.244010 4.244820 4.937613 5.603669 17 O 5.272304 3.699571 3.700506 5.652298 7.032309 18 H 4.664332 4.022336 1.080207 2.437604 4.765055 19 H 2.701955 1.080209 4.022338 5.614474 5.937020 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563045 3.718965 0.000000 14 H 6.006635 4.929296 2.087895 0.000000 15 S 5.831782 4.745647 3.238802 3.238906 0.000000 16 O 5.603387 4.936869 4.417952 4.418668 1.404336 17 O 7.032036 5.651544 3.209257 3.210194 1.406017 18 H 5.937022 5.614474 3.726914 1.799011 3.927330 19 H 4.765052 2.437599 1.799007 3.726905 3.927547 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 4.731191 4.243128 0.000000 19 H 4.730021 4.241791 5.102471 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): 1.5178437 0.5980921 0.5851988 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 325.2387242988 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 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) = -0.122289907565E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-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 0.000192895 -0.000004839 -0.000249788 2 6 0.000193099 0.000004960 -0.000250128 3 6 0.000091039 -0.000007449 -0.000096405 4 6 -0.000021274 0.000004692 0.000044866 5 6 -0.000021329 -0.000004678 0.000044946 6 6 0.000090829 0.000007472 -0.000096192 7 6 0.000291248 0.000007385 -0.000379055 8 6 0.000292053 -0.000007351 -0.000379939 9 1 0.000008051 -0.000000788 -0.000009197 10 1 -0.000011878 -0.000001094 0.000011426 11 1 -0.000011880 0.000001094 0.000011429 12 1 0.000008023 0.000000788 -0.000009172 13 1 0.000031920 0.000000395 -0.000038915 14 1 0.000032004 -0.000000390 -0.000038996 15 16 -0.000509306 0.000004943 0.000871751 16 8 -0.000705124 -0.000002848 0.000505810 17 8 0.000000116 -0.000002289 0.000124777 18 1 0.000024805 -0.000000544 -0.000033666 19 1 0.000024708 0.000000540 -0.000033553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871751 RMS 0.000209232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717773 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01511 # OF POINTS ALONG THE PATH = 126 # 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 0.852784 -0.744113 -0.901676 2 6 0 0.852921 0.744167 -0.901752 3 6 0 1.922514 1.416470 -0.144019 4 6 0 2.870002 0.729066 0.521815 5 6 0 2.869931 -0.729240 0.521800 6 6 0 1.922351 -1.416537 -0.144013 7 6 0 -0.072079 -1.470945 -1.551308 8 6 0 -0.071713 1.471102 -1.551596 9 1 0 1.909691 2.506625 -0.151686 10 1 0 3.660476 1.228921 1.080130 11 1 0 3.660376 -1.229185 1.080077 12 1 0 1.909413 -2.506691 -0.151694 13 1 0 -0.876148 -1.043488 -2.134262 14 1 0 -0.875763 1.043720 -2.134629 15 16 0 -2.032035 0.000663 0.733521 16 8 0 -1.723309 -0.000644 2.103541 17 8 0 -3.158915 -0.000663 -0.107333 18 1 0 -0.080538 2.551225 -1.558724 19 1 0 -0.081104 -2.551069 -1.558322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468883 1.346697 0.000000 5 C 2.468884 2.875023 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438233 1.346697 7 C 1.343756 2.486819 3.781010 4.218261 3.674688 8 C 2.486818 1.343756 2.441557 3.674689 4.218263 9 H 3.499547 2.187606 1.090257 2.129675 3.441870 10 H 3.962771 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393828 2.184284 1.089230 12 H 2.187606 3.499548 3.923191 3.441870 2.129676 13 H 2.144318 2.775693 4.224331 4.922431 4.602882 14 H 2.775679 2.144310 3.454247 4.602874 4.922420 15 S 3.398638 3.398513 4.291043 4.960379 4.960530 16 O 4.027448 4.027840 4.511294 4.912519 4.912293 17 O 4.156612 4.157006 5.275465 6.105421 6.105212 18 H 3.487413 2.137386 2.702088 4.044081 4.878043 19 H 2.137387 3.487416 4.664345 4.878041 4.044079 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923189 4.659122 2.637805 0.000000 10 H 3.393826 5.305254 4.573169 2.493020 0.000000 11 H 2.134064 4.573167 5.305256 4.305626 2.458106 12 H 1.090258 2.637802 4.659122 5.013316 4.305626 13 H 3.454251 1.081240 2.703660 4.928976 6.006423 14 H 4.224317 2.703648 1.081239 3.718992 5.562953 15 S 4.291351 3.350747 3.350643 4.754013 5.833819 16 O 4.510775 4.271566 4.272450 4.956928 5.616436 17 O 5.274969 3.711515 3.712519 5.655017 7.030366 18 H 4.664344 4.022186 1.080182 2.437777 4.765211 19 H 2.702085 1.080185 4.022188 5.614460 5.937102 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.562958 3.718990 0.000000 14 H 6.006412 4.928961 2.087208 0.000000 15 S 5.834052 4.754518 3.263511 3.263620 0.000000 16 O 5.616125 4.956110 4.445693 4.446472 1.404375 17 O 7.030073 5.654210 3.225980 3.226987 1.406021 18 H 5.937104 5.614459 3.726418 1.799060 3.945643 19 H 4.765207 2.437771 1.799056 3.726409 3.945886 16 17 18 19 16 O 0.000000 17 O 2.636082 0.000000 18 H 4.756356 4.253830 0.000000 19 H 4.755076 4.252394 5.102294 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): 1.5094468 0.5963355 0.5822611 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 324.9577917221 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 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) = -0.123210733288E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186098 -0.000004749 -0.000239752 2 6 0.000186295 0.000004861 -0.000240103 3 6 0.000088278 -0.000007260 -0.000093539 4 6 -0.000019274 0.000004544 0.000040217 5 6 -0.000019332 -0.000004524 0.000040298 6 6 0.000088059 0.000007282 -0.000093320 7 6 0.000280579 0.000007160 -0.000362490 8 6 0.000281431 -0.000007127 -0.000363418 9 1 0.000007785 -0.000000766 -0.000008886 10 1 -0.000011324 -0.000001065 0.000010575 11 1 -0.000011326 0.000001066 0.000010583 12 1 0.000007753 0.000000769 -0.000008857 13 1 0.000030892 0.000000324 -0.000037167 14 1 0.000030981 -0.000000320 -0.000037255 15 16 -0.000492817 0.000005260 0.000843341 16 8 -0.000688106 -0.000003024 0.000485240 17 8 0.000006389 -0.000002428 0.000118662 18 1 0.000023872 -0.000000516 -0.000032122 19 1 0.000023768 0.000000515 -0.000032005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843341 RMS 0.000202138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961407 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25940 # OF POINTS ALONG THE PATH = 127 # 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 0.858213 -0.744100 -0.908618 2 6 0 0.858358 0.744156 -0.908703 3 6 0 1.924998 1.416461 -0.146806 4 6 0 2.869639 0.729067 0.523069 5 6 0 2.869567 -0.729241 0.523056 6 6 0 1.924828 -1.416527 -0.146793 7 6 0 -0.064046 -1.470883 -1.561956 8 6 0 -0.063657 1.471042 -1.562273 9 1 0 1.912384 2.506613 -0.154787 10 1 0 3.657829 1.228915 1.084603 11 1 0 3.657726 -1.229179 1.084552 12 1 0 1.912095 -2.506679 -0.154784 13 1 0 -0.866253 -1.043160 -2.147260 14 1 0 -0.865840 1.043395 -2.147661 15 16 0 -2.037334 0.000724 0.742584 16 8 0 -1.738223 -0.000714 2.114778 17 8 0 -3.159087 -0.000719 -0.105109 18 1 0 -0.072375 2.551140 -1.569817 19 1 0 -0.072976 -2.550983 -1.569370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875028 2.468897 1.346697 0.000000 5 C 2.468898 2.875029 2.438230 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438228 1.346696 7 C 1.343736 2.486758 3.780966 4.218249 3.674696 8 C 2.486757 1.343737 2.441571 3.674698 4.218251 9 H 3.499525 2.187606 1.090254 2.129671 3.441863 10 H 3.962772 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962774 3.393818 2.184278 1.089224 12 H 2.187606 3.499526 3.923169 3.441864 2.129672 13 H 2.144167 2.775392 4.224054 4.922229 4.602769 14 H 2.775378 2.144159 3.454182 4.602761 4.922218 15 S 3.415468 3.415329 4.300628 4.965588 4.965754 16 O 4.054013 4.054442 4.532365 4.929352 4.929103 17 O 4.163765 4.164188 5.278073 6.105140 6.104916 18 H 3.487374 2.137411 2.702212 4.044202 4.878118 19 H 2.137413 3.487377 4.664354 4.878116 4.044200 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780967 2.941926 0.000000 9 H 3.923168 4.659064 2.637832 0.000000 10 H 3.393816 5.305237 4.573186 2.493026 0.000000 11 H 2.134067 4.573184 5.305239 4.305615 2.458094 12 H 1.090256 2.637829 4.659065 5.013292 4.305615 13 H 3.454186 1.081232 2.703255 4.928657 6.006212 14 H 4.224040 2.703242 1.081231 3.719016 5.562870 15 S 4.300967 3.372002 3.371885 4.762880 5.836121 16 O 4.531795 4.299144 4.300109 4.976398 5.629442 17 O 5.277541 3.723313 3.724392 5.657649 7.028353 18 H 4.664354 4.022040 1.080159 2.437942 4.765359 19 H 2.702210 1.080162 4.022042 5.614444 5.937180 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 5.562876 3.719014 0.000000 14 H 6.006200 4.928642 2.086555 0.000000 15 S 5.836378 4.763437 3.288210 3.288325 0.000000 16 O 5.629099 4.975500 4.473476 4.474327 1.404416 17 O 7.028039 5.656783 3.242553 3.243636 1.406028 18 H 5.937182 5.614443 3.725947 1.799107 3.963948 19 H 4.765355 2.437935 1.799103 3.725937 3.964220 16 17 18 19 16 O 0.000000 17 O 2.635669 0.000000 18 H 4.781552 4.264404 0.000000 19 H 4.780153 4.262861 5.102123 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): 1.5012324 0.5945559 0.5793349 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 324.6791097957 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 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) = -0.124098623848E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-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 0.000179312 -0.000004680 -0.000229894 2 6 0.000179525 0.000004804 -0.000230263 3 6 0.000085573 -0.000007082 -0.000090740 4 6 -0.000017417 0.000004439 0.000035826 5 6 -0.000017473 -0.000004419 0.000035914 6 6 0.000085343 0.000007106 -0.000090501 7 6 0.000269917 0.000006950 -0.000346217 8 6 0.000270815 -0.000006928 -0.000347192 9 1 0.000007529 -0.000000748 -0.000008583 10 1 -0.000010791 -0.000001036 0.000009769 11 1 -0.000010794 0.000001036 0.000009775 12 1 0.000007497 0.000000748 -0.000008554 13 1 0.000029839 0.000000264 -0.000035440 14 1 0.000029932 -0.000000259 -0.000035531 15 16 -0.000476217 0.000005590 0.000815216 16 8 -0.000671007 -0.000003213 0.000464782 17 8 0.000012657 -0.000002569 0.000112744 18 1 0.000022936 -0.000000494 -0.000030617 19 1 0.000022825 0.000000493 -0.000030494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815216 RMS 0.000195107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242660 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50370 # OF POINTS ALONG THE PATH = 128 # 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 0.863641 -0.744086 -0.915523 2 6 0 0.863795 0.744144 -0.915618 3 6 0 1.927497 1.416452 -0.149613 4 6 0 2.869314 0.729068 0.524238 5 6 0 2.869239 -0.729241 0.524227 6 6 0 1.927320 -1.416516 -0.149592 7 6 0 -0.056034 -1.470822 -1.572508 8 6 0 -0.055618 1.470984 -1.572857 9 1 0 1.915089 2.506602 -0.157897 10 1 0 3.655236 1.228908 1.088938 11 1 0 3.655130 -1.229173 1.088888 12 1 0 1.914789 -2.506666 -0.157882 13 1 0 -0.856371 -1.042848 -2.160169 14 1 0 -0.855926 1.043084 -2.160608 15 16 0 -2.042637 0.000791 0.751665 16 8 0 -1.753308 -0.000791 2.125999 17 8 0 -3.159135 -0.000781 -0.102952 18 1 0 -0.064238 2.551058 -1.580787 19 1 0 -0.064879 -2.550898 -1.580293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875033 2.468911 1.346697 0.000000 5 C 2.468911 2.875035 2.438225 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438223 1.346696 7 C 1.343718 2.486698 3.780923 4.218237 3.674706 8 C 2.486697 1.343718 2.441586 3.674707 4.218239 9 H 3.499501 2.187605 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089220 2.184271 11 H 3.470646 3.962774 3.393808 2.184272 1.089219 12 H 2.187606 3.499503 3.923147 3.441857 2.129668 13 H 2.144025 2.775106 4.223791 4.922037 4.602662 14 H 2.775091 2.144017 3.454121 4.602654 4.922026 15 S 3.432319 3.432165 4.310263 4.970853 4.971037 16 O 4.080658 4.081126 4.553604 4.946409 4.946135 17 O 4.170792 4.171248 5.280583 6.104773 6.104532 18 H 3.487336 2.137436 2.702331 4.044317 4.878190 19 H 2.137437 3.487339 4.664362 4.878187 4.044315 6 7 8 9 10 6 C 0.000000 7 C 2.441584 0.000000 8 C 3.780924 2.941806 0.000000 9 H 3.923146 4.659007 2.637859 0.000000 10 H 3.393806 5.305220 4.573203 2.493032 0.000000 11 H 2.134071 4.573201 5.305223 4.305604 2.458081 12 H 1.090253 2.637856 4.659008 5.013268 4.305604 13 H 3.454125 1.081225 2.702867 4.928354 6.006011 14 H 4.223776 2.702854 1.081223 3.719040 5.562793 15 S 4.310636 3.393231 3.393098 4.771791 5.838474 16 O 4.552978 4.326741 4.327795 4.996032 5.642694 17 O 5.280010 3.734950 3.736112 5.660189 7.026264 18 H 4.664361 4.021897 1.080137 2.438099 4.765500 19 H 2.702329 1.080140 4.021900 5.614427 5.937253 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562799 3.719038 0.000000 14 H 6.005998 4.928337 2.085932 0.000000 15 S 5.838757 4.772404 3.312882 3.313004 0.000000 16 O 5.642315 4.995043 4.501291 4.502218 1.404460 17 O 7.025927 5.659257 3.258952 3.260119 1.406037 18 H 5.937256 5.614426 3.725495 1.799152 3.982243 19 H 4.765496 2.438092 1.799148 3.725484 3.982546 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.806781 4.274841 0.000000 19 H 4.805251 4.273179 5.101956 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): 1.4932004 0.5927542 0.5764210 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 324.4027505602 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 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) = -0.124953820656E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-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=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-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 0.000172531 -0.000004575 -0.000220134 2 6 0.000172751 0.000004707 -0.000220504 3 6 0.000082872 -0.000006908 -0.000087961 4 6 -0.000015640 0.000004322 0.000031652 5 6 -0.000015694 -0.000004299 0.000031746 6 6 0.000082637 0.000006926 -0.000087704 7 6 0.000259173 0.000006734 -0.000330124 8 6 0.000260126 -0.000006717 -0.000331160 9 1 0.000007279 -0.000000730 -0.000008298 10 1 -0.000010270 -0.000001009 0.000008986 11 1 -0.000010278 0.000001009 0.000008997 12 1 0.000007245 0.000000729 -0.000008265 13 1 0.000028750 0.000000213 -0.000033725 14 1 0.000028852 -0.000000207 -0.000033824 15 16 -0.000459475 0.000005935 0.000787209 16 8 -0.000653717 -0.000003410 0.000444340 17 8 0.000018961 -0.000002717 0.000106942 18 1 0.000022008 -0.000000475 -0.000029153 19 1 0.000021888 0.000000472 -0.000029023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787209 RMS 0.000188099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553191 at pt 143 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74799 # OF POINTS ALONG THE PATH = 129 # 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 0.869068 -0.744072 -0.922390 2 6 0 0.869231 0.744132 -0.922496 3 6 0 1.930013 1.416443 -0.152441 4 6 0 2.869028 0.729069 0.525319 5 6 0 2.868950 -0.729242 0.525312 6 6 0 1.929828 -1.416506 -0.152411 7 6 0 -0.048047 -1.470762 -1.582960 8 6 0 -0.047601 1.470927 -1.583345 9 1 0 1.917808 2.506590 -0.161021 10 1 0 3.652699 1.228902 1.093134 11 1 0 3.652592 -1.229167 1.093087 12 1 0 1.917496 -2.506653 -0.160993 13 1 0 -0.846510 -1.042547 -2.172978 14 1 0 -0.846032 1.042787 -2.173459 15 16 0 -2.047942 0.000865 0.760765 16 8 0 -1.768570 -0.000876 2.137204 17 8 0 -3.159050 -0.000848 -0.100869 18 1 0 -0.056130 2.550978 -1.591636 19 1 0 -0.056815 -2.550816 -1.591088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875038 2.468923 1.346697 0.000000 5 C 2.468924 2.875040 2.438220 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438218 1.346696 7 C 1.343701 2.486638 3.780881 4.218225 3.674715 8 C 2.486637 1.343701 2.441600 3.674717 4.218228 9 H 3.499478 2.187605 1.090249 2.129663 3.441850 10 H 3.962772 3.470657 2.134076 1.089214 2.184265 11 H 3.470657 3.962774 3.393799 2.184266 1.089214 12 H 2.187606 3.499479 3.923126 3.441850 2.129664 13 H 2.143891 2.774833 4.223539 4.921855 4.602561 14 H 2.774817 2.143882 3.454063 4.602553 4.921843 15 S 3.449187 3.449016 4.319945 4.976174 4.976376 16 O 4.107382 4.107894 4.575017 4.963698 4.963396 17 O 4.177680 4.178171 5.282985 6.104311 6.104051 18 H 3.487296 2.137459 2.702446 4.044428 4.878258 19 H 2.137461 3.487300 4.664368 4.878256 4.044426 6 7 8 9 10 6 C 0.000000 7 C 2.441598 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923124 4.658951 2.637885 0.000000 10 H 3.393796 5.305204 4.573220 2.493038 0.000000 11 H 2.134075 4.573217 5.305207 4.305594 2.458069 12 H 1.090251 2.637882 4.658952 5.013244 4.305594 13 H 3.454068 1.081218 2.702494 4.928063 6.005819 14 H 4.223523 2.702480 1.081217 3.719064 5.562720 15 S 4.320357 3.414427 3.414278 4.780745 5.840878 16 O 4.574330 4.354353 4.355504 5.015836 5.656199 17 O 5.282369 3.746409 3.747662 5.662628 7.024091 18 H 4.664367 4.021758 1.080117 2.438250 4.765636 19 H 2.702443 1.080120 4.021760 5.614408 5.937324 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562726 3.719062 0.000000 14 H 6.005806 4.928045 2.085334 0.000000 15 S 5.841190 4.781421 3.337513 3.337642 0.000000 16 O 5.655782 5.014749 4.529122 4.530135 1.404506 17 O 7.023728 5.661625 3.275151 3.276409 1.406050 18 H 5.937326 5.614408 3.725061 1.799195 4.000522 19 H 4.765632 2.438243 1.799191 3.725050 4.000859 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.832044 4.285127 0.000000 19 H 4.830369 4.283334 5.101794 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): 1.4853512 0.5909307 0.5735203 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 324.1287874046 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 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) = -0.125776398525E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-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=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-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 0.000165680 -0.000004482 -0.000210387 2 6 0.000165915 0.000004617 -0.000210799 3 6 0.000080198 -0.000006727 -0.000085199 4 6 -0.000013911 0.000004213 0.000027652 5 6 -0.000013975 -0.000004189 0.000027755 6 6 0.000079945 0.000006748 -0.000084931 7 6 0.000248338 0.000006521 -0.000314170 8 6 0.000249348 -0.000006510 -0.000315255 9 1 0.000007029 -0.000000711 -0.000008008 10 1 -0.000009759 -0.000000981 0.000008236 11 1 -0.000009763 0.000000982 0.000008244 12 1 0.000006993 0.000000711 -0.000007974 13 1 0.000027633 0.000000165 -0.000032023 14 1 0.000027741 -0.000000161 -0.000032125 15 16 -0.000442568 0.000006295 0.000759190 16 8 -0.000636174 -0.000003618 0.000423833 17 8 0.000025324 -0.000002870 0.000101225 18 1 0.000021065 -0.000000457 -0.000027701 19 1 0.000020941 0.000000454 -0.000027564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759190 RMS 0.000181087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006904046 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99229 # OF POINTS ALONG THE PATH = 130 # 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 0.874491 -0.744058 -0.929216 2 6 0 0.874664 0.744120 -0.929335 3 6 0 1.932546 1.416434 -0.155292 4 6 0 2.868782 0.729069 0.526313 5 6 0 2.868701 -0.729242 0.526308 6 6 0 1.932353 -1.416496 -0.155253 7 6 0 -0.040090 -1.470703 -1.593308 8 6 0 -0.039612 1.470870 -1.593732 9 1 0 1.920544 2.506578 -0.164162 10 1 0 3.650223 1.228895 1.097190 11 1 0 3.650113 -1.229161 1.097144 12 1 0 1.920218 -2.506641 -0.164119 13 1 0 -0.836681 -1.042259 -2.185674 14 1 0 -0.836165 1.042500 -2.186201 15 16 0 -2.053246 0.000947 0.769884 16 8 0 -1.784017 -0.000970 2.148393 17 8 0 -3.158819 -0.000923 -0.098864 18 1 0 -0.048057 2.550899 -1.602361 19 1 0 -0.048789 -2.550735 -1.601756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875042 2.468936 1.346697 0.000000 5 C 2.468936 2.875044 2.438215 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438213 1.346697 7 C 1.343685 2.486580 3.780839 4.218214 3.674725 8 C 2.486579 1.343686 2.441615 3.674727 4.218217 9 H 3.499453 2.187604 1.090247 2.129660 3.441843 10 H 3.962771 3.470668 2.134080 1.089209 2.184258 11 H 3.470668 3.962773 3.393789 2.184260 1.089209 12 H 2.187605 3.499455 3.923104 3.441844 2.129661 13 H 2.143763 2.774571 4.223298 4.921680 4.602466 14 H 2.774553 2.143754 3.454009 4.602456 4.921668 15 S 3.466066 3.465878 4.329675 4.981550 4.981774 16 O 4.134189 4.134750 4.596612 4.981229 4.980896 17 O 4.184414 4.184944 5.285270 6.103745 6.103465 18 H 3.487257 2.137482 2.702556 4.044535 4.878323 19 H 2.137484 3.487261 4.664373 4.878321 4.044533 6 7 8 9 10 6 C 0.000000 7 C 2.441612 0.000000 8 C 3.780840 2.941573 0.000000 9 H 3.923102 4.658896 2.637911 0.000000 10 H 3.393787 5.305188 4.573237 2.493045 0.000000 11 H 2.134079 4.573234 5.305191 4.305583 2.458056 12 H 1.090249 2.637907 4.658897 5.013219 4.305583 13 H 3.454014 1.081213 2.702134 4.927783 6.005635 14 H 4.223281 2.702119 1.081211 3.719088 5.562650 15 S 4.330129 3.435582 3.435415 4.789742 5.843333 16 O 4.595857 4.381977 4.383236 5.035819 5.669970 17 O 5.284606 3.757671 3.759023 5.664958 7.021827 18 H 4.664372 4.021621 1.080097 2.438395 4.765768 19 H 2.702553 1.080100 4.021624 5.614390 5.937391 11 12 13 14 15 11 H 0.000000 12 H 2.493046 0.000000 13 H 5.562657 3.719085 0.000000 14 H 6.005622 4.927765 2.084759 0.000000 15 S 5.843677 4.790487 3.362087 3.362224 0.000000 16 O 5.669510 5.034625 4.556958 4.558065 1.404555 17 O 7.021435 5.663876 3.291122 3.292480 1.406064 18 H 5.937393 5.614388 3.724643 1.799236 4.018779 19 H 4.765763 2.438387 1.799232 3.724631 4.019154 16 17 18 19 16 O 0.000000 17 O 2.634434 0.000000 18 H 4.857339 4.295246 0.000000 19 H 4.855505 4.293310 5.101635 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): 1.4776857 0.5890860 0.5706335 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 323.8572953562 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 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) = -0.126566326619E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-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=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-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 0.000158769 -0.000004373 -0.000200663 2 6 0.000159016 0.000004513 -0.000201102 3 6 0.000077502 -0.000006543 -0.000082410 4 6 -0.000012201 0.000004103 0.000023796 5 6 -0.000012267 -0.000004075 0.000023906 6 6 0.000077233 0.000006564 -0.000082125 7 6 0.000237371 0.000006300 -0.000298280 8 6 0.000238440 -0.000006294 -0.000299421 9 1 0.000006783 -0.000000692 -0.000007726 10 1 -0.000009247 -0.000000953 0.000007503 11 1 -0.000009250 0.000000954 0.000007511 12 1 0.000006745 0.000000692 -0.000007690 13 1 0.000026486 0.000000122 -0.000030331 14 1 0.000026600 -0.000000119 -0.000030437 15 16 -0.000425532 0.000006670 0.000731108 16 8 -0.000618324 -0.000003836 0.000403205 17 8 0.000031765 -0.000003030 0.000095552 18 1 0.000020121 -0.000000440 -0.000026271 19 1 0.000019989 0.000000437 -0.000026126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731108 RMS 0.000174056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007301405 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23658 # OF POINTS ALONG THE PATH = 131 # 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 0.879906 -0.744044 -0.936000 2 6 0 0.880091 0.744108 -0.936133 3 6 0 1.935098 1.416425 -0.158168 4 6 0 2.868580 0.729069 0.527215 5 6 0 2.868496 -0.729242 0.527214 6 6 0 1.934896 -1.416486 -0.158119 7 6 0 -0.032169 -1.470645 -1.603547 8 6 0 -0.031656 1.470814 -1.604014 9 1 0 1.923297 2.506567 -0.167321 10 1 0 3.647812 1.228889 1.101099 11 1 0 3.647699 -1.229155 1.101057 12 1 0 1.922955 -2.506628 -0.167262 13 1 0 -0.826896 -1.041980 -2.198246 14 1 0 -0.826338 1.042224 -2.198822 15 16 0 -2.058547 0.001037 0.779023 16 8 0 -1.799660 -0.001074 2.159563 17 8 0 -3.158429 -0.001005 -0.096945 18 1 0 -0.040022 2.550823 -1.612961 19 1 0 -0.040807 -2.550656 -1.612292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875045 2.468947 1.346698 0.000000 5 C 2.468948 2.875047 2.438210 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438207 1.346697 7 C 1.343670 2.486522 3.780798 4.218203 3.674735 8 C 2.486521 1.343671 2.441629 3.674737 4.218206 9 H 3.499429 2.187604 1.090244 2.129657 3.441837 10 H 3.962770 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962772 3.393779 2.184253 1.089204 12 H 2.187605 3.499431 3.923082 3.441837 2.129658 13 H 2.143642 2.774319 4.223066 4.921513 4.602375 14 H 2.774300 2.143632 3.453958 4.602365 4.921500 15 S 3.482953 3.482745 4.339453 4.986985 4.987231 16 O 4.161081 4.161694 4.618398 4.999013 4.998647 17 O 4.190976 4.191549 5.287427 6.103067 6.102765 18 H 3.487218 2.137504 2.702662 4.044639 4.878386 19 H 2.137506 3.487222 4.664377 4.878383 4.044636 6 7 8 9 10 6 C 0.000000 7 C 2.441627 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923080 4.658841 2.637937 0.000000 10 H 3.393777 5.305173 4.573254 2.493051 0.000000 11 H 2.134083 4.573251 5.305176 4.305573 2.458044 12 H 1.090246 2.637933 4.658842 5.013195 4.305573 13 H 3.453964 1.081207 2.701787 4.927515 6.005459 14 H 4.223048 2.701771 1.081205 3.719111 5.562585 15 S 4.339953 3.456689 3.456501 4.798784 5.845844 16 O 4.617569 4.409610 4.410987 5.055992 5.684022 17 O 5.286709 3.768713 3.770175 5.667169 7.019464 18 H 4.664376 4.021486 1.080078 2.438535 4.765895 19 H 2.702659 1.080081 4.021489 5.614370 5.937455 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562592 3.719109 0.000000 14 H 6.005445 4.927495 2.084205 0.000000 15 S 5.846223 4.799605 3.386589 3.386735 0.000000 16 O 5.683514 5.054679 4.584785 4.585995 1.404606 17 O 7.019041 5.666001 3.306833 3.308302 1.406081 18 H 5.937458 5.614369 3.724240 1.799276 4.037008 19 H 4.765890 2.438527 1.799272 3.724227 4.037425 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 4.882667 4.305182 0.000000 19 H 4.880658 4.303088 5.101479 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): 1.4702052 0.5872205 0.5677615 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 323.5883544100 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 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) = -0.127323520966E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-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=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.20D-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 0.000151778 -0.000004259 -0.000190928 2 6 0.000152037 0.000004405 -0.000191394 3 6 0.000074791 -0.000006352 -0.000079595 4 6 -0.000010483 0.000003989 0.000020063 5 6 -0.000010552 -0.000003958 0.000020181 6 6 0.000074505 0.000006374 -0.000079290 7 6 0.000226274 0.000006069 -0.000282443 8 6 0.000227407 -0.000006069 -0.000283645 9 1 0.000006536 -0.000000673 -0.000007443 10 1 -0.000008729 -0.000000924 0.000006788 11 1 -0.000008732 0.000000926 0.000006797 12 1 0.000006496 0.000000673 -0.000007405 13 1 0.000025308 0.000000084 -0.000028645 14 1 0.000025428 -0.000000081 -0.000028757 15 16 -0.000408400 0.000007060 0.000702920 16 8 -0.000600151 -0.000004066 0.000382428 17 8 0.000038286 -0.000003194 0.000089927 18 1 0.000019171 -0.000000424 -0.000024856 19 1 0.000019031 0.000000420 -0.000024703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702920 RMS 0.000167001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007753536 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48088 # OF POINTS ALONG THE PATH = 132 # 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 0.885312 -0.744030 -0.942739 2 6 0 0.885509 0.744096 -0.942886 3 6 0 1.937671 1.416416 -0.161070 4 6 0 2.868426 0.729070 0.528022 5 6 0 2.868339 -0.729242 0.528024 6 6 0 1.937458 -1.416475 -0.161009 7 6 0 -0.024291 -1.470587 -1.613669 8 6 0 -0.023739 1.470759 -1.614184 9 1 0 1.926069 2.506555 -0.170501 10 1 0 3.645474 1.228883 1.104856 11 1 0 3.645357 -1.229149 1.104816 12 1 0 1.925711 -2.506616 -0.170424 13 1 0 -0.817164 -1.041712 -2.210678 14 1 0 -0.816561 1.041957 -2.211310 15 16 0 -2.063845 0.001138 0.788185 16 8 0 -1.815508 -0.001190 2.170715 17 8 0 -3.157867 -0.001095 -0.095121 18 1 0 -0.032032 2.550748 -1.623431 19 1 0 -0.032875 -2.550579 -1.622691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473192 0.000000 4 C 2.875048 2.468958 1.346699 0.000000 5 C 2.468959 2.875050 2.438204 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438202 1.346698 7 C 1.343656 2.486465 3.780757 4.218192 3.674746 8 C 2.486464 1.343657 2.441644 3.674748 4.218196 9 H 3.499404 2.187603 1.090242 2.129654 3.441830 10 H 3.962767 3.470688 2.134087 1.089199 2.184245 11 H 3.470688 3.962769 3.393770 2.184247 1.089199 12 H 2.187604 3.499406 3.923061 3.441831 2.129656 13 H 2.143527 2.774076 4.222843 4.921353 4.602289 14 H 2.774057 2.143516 3.453910 4.602278 4.921340 15 S 3.499842 3.499612 4.349279 4.992481 4.992753 16 O 4.188058 4.188730 4.640386 5.017067 5.016664 17 O 4.197345 4.197965 5.289442 6.102267 6.101940 18 H 3.487179 2.137525 2.702765 4.044739 4.878447 19 H 2.137527 3.487183 4.664380 4.878444 4.044736 6 7 8 9 10 6 C 0.000000 7 C 2.441641 0.000000 8 C 3.780759 2.941346 0.000000 9 H 3.923059 4.658787 2.637962 0.000000 10 H 3.393767 5.305158 4.573271 2.493058 0.000000 11 H 2.134087 4.573268 5.305161 4.305563 2.458032 12 H 1.090244 2.637958 4.658789 5.013171 4.305563 13 H 3.453916 1.081203 2.701451 4.927255 6.005290 14 H 4.222824 2.701434 1.081201 3.719135 5.562522 15 S 4.349830 3.477737 3.477527 4.807869 5.848416 16 O 4.639475 4.437246 4.438753 5.076365 5.698374 17 O 5.288665 3.779510 3.781093 5.669250 7.016997 18 H 4.664378 4.021354 1.080060 2.438671 4.766018 19 H 2.702761 1.080064 4.021357 5.614350 5.937516 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562529 3.719132 0.000000 14 H 6.005275 4.927234 2.083669 0.000000 15 S 5.848833 4.808774 3.411001 3.411157 0.000000 16 O 5.697813 5.074920 4.612590 4.613913 1.404659 17 O 7.016540 5.667986 3.322252 3.323843 1.406101 18 H 5.937520 5.614348 3.723849 1.799315 4.055202 19 H 4.766012 2.438662 1.799310 3.723836 4.055665 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 4.908026 4.314913 0.000000 19 H 4.905823 4.312646 5.101327 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): 1.4629117 0.5853344 0.5649048 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 323.3220512949 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 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) = -0.128047886002E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-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=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.05D-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 0.000144710 -0.000004133 -0.000181181 2 6 0.000144983 0.000004289 -0.000181675 3 6 0.000072063 -0.000006153 -0.000076744 4 6 -0.000008741 0.000003872 0.000016443 5 6 -0.000008813 -0.000003836 0.000016572 6 6 0.000071759 0.000006174 -0.000076419 7 6 0.000215051 0.000005826 -0.000266656 8 6 0.000216252 -0.000005833 -0.000267923 9 1 0.000006291 -0.000000652 -0.000007160 10 1 -0.000008203 -0.000000894 0.000006090 11 1 -0.000008207 0.000000896 0.000006100 12 1 0.000006248 0.000000652 -0.000007120 13 1 0.000024102 0.000000049 -0.000026970 14 1 0.000024230 -0.000000046 -0.000027087 15 16 -0.000391225 0.000007468 0.000674621 16 8 -0.000581657 -0.000004308 0.000361490 17 8 0.000044876 -0.000003366 0.000084364 18 1 0.000018213 -0.000000407 -0.000023453 19 1 0.000018066 0.000000402 -0.000023293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674621 RMS 0.000159925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008270852 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72517 # OF POINTS ALONG THE PATH = 133 # 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 0.890703 -0.744015 -0.949427 2 6 0 0.890915 0.744083 -0.949591 3 6 0 1.940265 1.416407 -0.163999 4 6 0 2.868327 0.729070 0.528728 5 6 0 2.868236 -0.729241 0.528734 6 6 0 1.940041 -1.416465 -0.163925 7 6 0 -0.016463 -1.470530 -1.623668 8 6 0 -0.015868 1.470705 -1.624235 9 1 0 1.928862 2.506544 -0.173704 10 1 0 3.643218 1.228877 1.108452 11 1 0 3.643097 -1.229143 1.108416 12 1 0 1.928485 -2.506603 -0.173606 13 1 0 -0.807499 -1.041452 -2.222957 14 1 0 -0.806845 1.041700 -2.223649 15 16 0 -2.069137 0.001249 0.797370 16 8 0 -1.831574 -0.001318 2.181847 17 8 0 -3.157116 -0.001195 -0.093401 18 1 0 -0.024091 2.550674 -1.633766 19 1 0 -0.024999 -2.550503 -1.632948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875050 2.468969 1.346700 0.000000 5 C 2.468970 2.875053 2.438199 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438196 1.346699 7 C 1.343643 2.486408 3.780718 4.218182 3.674756 8 C 2.486408 1.343644 2.441659 3.674758 4.218186 9 H 3.499379 2.187602 1.090240 2.129652 3.441823 10 H 3.962764 3.470697 2.134091 1.089194 2.184238 11 H 3.470697 3.962767 3.393760 2.184240 1.089193 12 H 2.187603 3.499381 3.923039 3.441824 2.129654 13 H 2.143417 2.773843 4.222628 4.921200 4.602206 14 H 2.773822 2.143406 3.453865 4.602195 4.921185 15 S 3.516728 3.516474 4.359153 4.998044 4.998343 16 O 4.215124 4.215860 4.662586 5.035408 5.034964 17 O 4.203499 4.204171 5.291302 6.101335 6.100981 18 H 3.487140 2.137546 2.702864 4.044836 4.878505 19 H 2.137548 3.487144 4.664381 4.878501 4.044833 6 7 8 9 10 6 C 0.000000 7 C 2.441655 0.000000 8 C 3.780719 2.941235 0.000000 9 H 3.923037 4.658734 2.637987 0.000000 10 H 3.393757 5.305143 4.573288 2.493065 0.000000 11 H 2.134090 4.573284 5.305147 4.305553 2.458019 12 H 1.090242 2.637982 4.658735 5.013147 4.305553 13 H 3.453870 1.081200 2.701126 4.927005 6.005127 14 H 4.222608 2.701107 1.081197 3.719158 5.562462 15 S 4.359760 3.498718 3.498483 4.817000 5.851055 16 O 4.661584 4.464880 4.466531 5.096947 5.713047 17 O 5.290460 3.790034 3.791751 5.671188 7.014418 18 H 4.664380 4.021224 1.080042 2.438802 4.766137 19 H 2.702860 1.080047 4.021228 5.614329 5.937575 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562470 3.719155 0.000000 14 H 6.005112 4.926983 2.083152 0.000000 15 S 5.851515 4.817998 3.435306 3.435474 0.000000 16 O 5.712428 5.095357 4.640356 4.641805 1.404713 17 O 7.013923 5.669819 3.337341 3.339066 1.406121 18 H 5.937579 5.614328 3.723472 1.799353 4.073353 19 H 4.766131 2.438793 1.799348 3.723457 4.073866 16 17 18 19 16 O 0.000000 17 O 2.633214 0.000000 18 H 4.933412 4.324419 0.000000 19 H 4.930996 4.321960 5.101178 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): 1.4558076 0.5834280 0.5620643 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 323.0584775422 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 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) = -0.128739360985E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=1.48D-02 Max=2.55D-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=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-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 0.000137570 -0.000004003 -0.000171415 2 6 0.000137855 0.000004163 -0.000171943 3 6 0.000069333 -0.000005939 -0.000073876 4 6 -0.000006965 0.000003747 0.000012944 5 6 -0.000007041 -0.000003708 0.000013075 6 6 0.000069004 0.000005965 -0.000073528 7 6 0.000203730 0.000005571 -0.000250946 8 6 0.000205005 -0.000005583 -0.000252281 9 1 0.000006044 -0.000000630 -0.000006872 10 1 -0.000007666 -0.000000862 0.000005410 11 1 -0.000007670 0.000000865 0.000005423 12 1 0.000005997 0.000000631 -0.000006831 13 1 0.000022870 0.000000014 -0.000025303 14 1 0.000023007 -0.000000014 -0.000025429 15 16 -0.000374065 0.000007888 0.000646225 16 8 -0.000562862 -0.000004562 0.000340396 17 8 0.000051513 -0.000003541 0.000078900 18 1 0.000017248 -0.000000389 -0.000022059 19 1 0.000017093 0.000000385 -0.000021890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646225 RMS 0.000152840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008864867 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96947 # OF POINTS ALONG THE PATH = 134 # 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 0.896078 -0.744000 -0.956061 2 6 0 0.896305 0.744071 -0.956244 3 6 0 1.942883 1.416398 -0.166956 4 6 0 2.868287 0.729070 0.529327 5 6 0 2.868192 -0.729241 0.529339 6 6 0 1.942646 -1.416455 -0.166868 7 6 0 -0.008694 -1.470474 -1.633533 8 6 0 -0.008050 1.470652 -1.634158 9 1 0 1.931678 2.506533 -0.176931 10 1 0 3.641053 1.228870 1.111877 11 1 0 3.640928 -1.229136 1.111845 12 1 0 1.931281 -2.506590 -0.176810 13 1 0 -0.797914 -1.041201 -2.235066 14 1 0 -0.797203 1.041451 -2.235826 15 16 0 -2.074423 0.001372 0.806579 16 8 0 -1.847872 -0.001461 2.192956 17 8 0 -3.156159 -0.001305 -0.091797 18 1 0 -0.016208 2.550603 -1.643958 19 1 0 -0.017187 -2.550429 -1.643055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473202 0.000000 4 C 2.875052 2.468979 1.346701 0.000000 5 C 2.468980 2.875055 2.438194 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438191 1.346700 7 C 1.343631 2.486353 3.780679 4.218172 3.674766 8 C 2.486352 1.343632 2.441673 3.674769 4.218177 9 H 3.499353 2.187601 1.090237 2.129650 3.441817 10 H 3.962761 3.470705 2.134095 1.089188 2.184231 11 H 3.470705 3.962763 3.393750 2.184233 1.089188 12 H 2.187602 3.499356 3.923018 3.441817 2.129652 13 H 2.143313 2.773618 4.222421 4.921052 4.602128 14 H 2.773596 2.143300 3.453821 4.602116 4.921037 15 S 3.533603 3.533323 4.369076 5.003678 5.004008 16 O 4.242278 4.243086 4.685012 5.054057 5.053567 17 O 4.209415 4.210145 5.292992 6.100262 6.099877 18 H 3.487101 2.137566 2.702960 4.044930 4.878561 19 H 2.137569 3.487106 4.664382 4.878557 4.044926 6 7 8 9 10 6 C 0.000000 7 C 2.441669 0.000000 8 C 3.780680 2.941127 0.000000 9 H 3.923015 4.658681 2.638012 0.000000 10 H 3.393747 5.305128 4.573305 2.493072 0.000000 11 H 2.134094 4.573301 5.305133 4.305543 2.458007 12 H 1.090240 2.638006 4.658683 5.013123 4.305543 13 H 3.453828 1.081197 2.700811 4.926764 6.004971 14 H 4.222400 2.700791 1.081194 3.719181 5.562406 15 S 4.369746 3.519618 3.519358 4.826176 5.853770 16 O 4.683909 4.492504 4.494314 5.117753 5.728066 17 O 5.292079 3.800256 3.802121 5.672970 7.011723 18 H 4.664381 4.021098 1.080026 2.438928 4.766252 19 H 2.702956 1.080031 4.021102 5.614308 5.937632 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562414 3.719178 0.000000 14 H 6.004954 4.926740 2.082652 0.000000 15 S 5.854279 4.827276 3.459485 3.459666 0.000000 16 O 5.727383 5.116000 4.668067 4.669656 1.404768 17 O 7.011185 5.671484 3.352060 3.353935 1.406143 18 H 5.937636 5.614306 3.723107 1.799389 4.091450 19 H 4.766245 2.438918 1.799384 3.723091 4.092018 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.958824 4.333675 0.000000 19 H 4.956170 4.331002 5.101032 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): 1.4488962 0.5815013 0.5592408 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 322.7977345049 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 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) = -0.129397940207E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-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=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.16D-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 0.000130393 -0.000003848 -0.000161682 2 6 0.000130698 0.000004031 -0.000162239 3 6 0.000066565 -0.000005716 -0.000070934 4 6 -0.000005132 0.000003618 0.000009524 5 6 -0.000005212 -0.000003571 0.000009680 6 6 0.000066226 0.000005735 -0.000070565 7 6 0.000192313 0.000005301 -0.000235301 8 6 0.000193664 -0.000005325 -0.000236713 9 1 0.000005798 -0.000000608 -0.000006592 10 1 -0.000007117 -0.000000827 0.000004749 11 1 -0.000007123 0.000000831 0.000004760 12 1 0.000005750 0.000000606 -0.000006543 13 1 0.000021620 -0.000000011 -0.000023659 14 1 0.000021765 0.000000017 -0.000023785 15 16 -0.000356996 0.000008330 0.000617783 16 8 -0.000543804 -0.000004828 0.000319161 17 8 0.000058177 -0.000003726 0.000073564 18 1 0.000016292 -0.000000374 -0.000020695 19 1 0.000016123 0.000000365 -0.000020514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617783 RMS 0.000145760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551567 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.21376 # OF POINTS ALONG THE PATH = 135 # 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 0.901430 -0.743985 -0.962634 2 6 0 0.901675 0.744059 -0.962838 3 6 0 1.945528 1.416390 -0.169944 4 6 0 2.868316 0.729070 0.529813 5 6 0 2.868215 -0.729240 0.529830 6 6 0 1.945276 -1.416444 -0.169839 7 6 0 -0.000991 -1.470419 -1.643253 8 6 0 -0.000294 1.470601 -1.643944 9 1 0 1.934520 2.506521 -0.180183 10 1 0 3.638993 1.228864 1.115118 11 1 0 3.638863 -1.229130 1.115091 12 1 0 1.934098 -2.506577 -0.180036 13 1 0 -0.788423 -1.040958 -2.246988 14 1 0 -0.787649 1.041211 -2.247824 15 16 0 -2.079702 0.001509 0.815812 16 8 0 -1.864415 -0.001620 2.204040 17 8 0 -3.154979 -0.001427 -0.090320 18 1 0 -0.008388 2.550534 -1.654001 19 1 0 -0.009448 -2.550357 -1.653001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875053 2.468989 1.346702 0.000000 5 C 2.468990 2.875057 2.438189 1.458310 0.000000 6 C 1.473207 2.526999 2.832834 2.438185 1.346701 7 C 1.343619 2.486299 3.780640 4.218162 3.674776 8 C 2.486298 1.343620 2.441687 3.674780 4.218167 9 H 3.499328 2.187599 1.090235 2.129648 3.441810 10 H 3.962756 3.470713 2.134098 1.089183 2.184223 11 H 3.470713 3.962760 3.393741 2.184226 1.089182 12 H 2.187600 3.499330 3.922997 3.441811 2.129651 13 H 2.143213 2.773402 4.222222 4.920911 4.602053 14 H 2.773378 2.143199 3.453780 4.602040 4.920895 15 S 3.550462 3.550153 4.379050 5.009393 5.009757 16 O 4.269523 4.270411 4.707676 5.073035 5.072495 17 O 4.215065 4.215860 5.294498 6.099038 6.098620 18 H 3.487063 2.137585 2.703053 4.045021 4.878615 19 H 2.137588 3.487068 4.664383 4.878611 4.045017 6 7 8 9 10 6 C 0.000000 7 C 2.441683 0.000000 8 C 3.780642 2.941020 0.000000 9 H 3.922994 4.658630 2.638035 0.000000 10 H 3.393737 5.305113 4.573321 2.493079 0.000000 11 H 2.134097 4.573316 5.305118 4.305533 2.457994 12 H 1.090238 2.638029 4.658631 5.013099 4.305533 13 H 3.453787 1.081195 2.700507 4.926531 6.004820 14 H 4.222200 2.700486 1.081192 3.719203 5.562351 15 S 4.379788 3.540426 3.540137 4.835397 5.856573 16 O 4.706461 4.520109 4.522097 5.138793 5.743461 17 O 5.293504 3.810141 3.812171 5.674581 7.008905 18 H 4.664381 4.020974 1.080010 2.439050 4.766363 19 H 2.703049 1.080015 4.020979 5.614287 5.937686 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562360 3.719200 0.000000 14 H 6.004803 4.926506 2.082170 0.000000 15 S 5.857135 4.836611 3.483517 3.483712 0.000000 16 O 5.742705 5.136860 4.695703 4.697447 1.404825 17 O 7.008320 5.672965 3.366367 3.368407 1.406167 18 H 5.937691 5.614285 3.722755 1.799424 4.109482 19 H 4.766356 2.439040 1.799419 3.722738 4.110111 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.984256 4.342653 0.000000 19 H 4.981338 4.339744 5.100891 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): 1.4421816 0.5795545 0.5564349 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 322.5399355659 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 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) = -0.130023699929E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123178 -0.000003695 -0.000151957 2 6 0.000123498 0.000003885 -0.000152553 3 6 0.000063827 -0.000005471 -0.000068014 4 6 -0.000003257 0.000003470 0.000006249 5 6 -0.000003343 -0.000003419 0.000006413 6 6 0.000063458 0.000005496 -0.000067618 7 6 0.000180866 0.000005021 -0.000219808 8 6 0.000182304 -0.000005049 -0.000221299 9 1 0.000005552 -0.000000583 -0.000006301 10 1 -0.000006556 -0.000000791 0.000004109 11 1 -0.000006562 0.000000795 0.000004122 12 1 0.000005500 0.000000582 -0.000006251 13 1 0.000020350 -0.000000040 -0.000022026 14 1 0.000020504 0.000000042 -0.000022163 15 16 -0.000340087 0.000008789 0.000589333 16 8 -0.000524533 -0.000005110 0.000297802 17 8 0.000064833 -0.000003915 0.000068434 18 1 0.000015323 -0.000000355 -0.000019330 19 1 0.000015146 0.000000347 -0.000019140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589333 RMS 0.000138707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010348732 at pt 191 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45805 # OF POINTS ALONG THE PATH = 136 # 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 0.906755 -0.743970 -0.969141 2 6 0 0.907020 0.744047 -0.969369 3 6 0 1.948200 1.416381 -0.172963 4 6 0 2.868421 0.729070 0.530176 5 6 0 2.868316 -0.729239 0.530200 6 6 0 1.947932 -1.416434 -0.172840 7 6 0 0.006634 -1.470366 -1.652817 8 6 0 0.007391 1.470551 -1.653580 9 1 0 1.937388 2.506510 -0.183462 10 1 0 3.637051 1.228858 1.118162 11 1 0 3.636916 -1.229124 1.118141 12 1 0 1.936941 -2.506564 -0.183286 13 1 0 -0.779044 -1.040724 -2.258703 14 1 0 -0.778200 1.040980 -2.259623 15 16 0 -2.084972 0.001662 0.825071 16 8 0 -1.881220 -0.001798 2.215095 17 8 0 -3.153555 -0.001563 -0.088983 18 1 0 -0.000642 2.550467 -1.663883 19 1 0 -0.001792 -2.550287 -1.662775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526979 1.473211 0.000000 4 C 2.875054 2.468999 1.346703 0.000000 5 C 2.469000 2.875058 2.438183 1.458309 0.000000 6 C 1.473212 2.526981 2.832815 2.438180 1.346702 7 C 1.343608 2.486246 3.780603 4.218152 3.674786 8 C 2.486246 1.343609 2.441700 3.674790 4.218158 9 H 3.499302 2.187598 1.090233 2.129647 3.441804 10 H 3.962752 3.470720 2.134101 1.089177 2.184216 11 H 3.470720 3.962755 3.393731 2.184218 1.089177 12 H 2.187599 3.499305 3.922975 3.441804 2.129649 13 H 2.143117 2.773193 4.222030 4.920775 4.601981 14 H 2.773168 2.143103 3.453741 4.601968 4.920758 15 S 3.567296 3.566955 4.389076 5.015196 5.015599 16 O 4.296857 4.297834 4.730593 5.092368 5.091771 17 O 4.220422 4.221289 5.295802 6.097653 6.097198 18 H 3.487026 2.137605 2.703142 4.045109 4.878667 19 H 2.137608 3.487031 4.664383 4.878662 4.045105 6 7 8 9 10 6 C 0.000000 7 C 2.441696 0.000000 8 C 3.780605 2.940917 0.000000 9 H 3.922972 4.658579 2.638057 0.000000 10 H 3.393726 5.305098 4.573336 2.493086 0.000000 11 H 2.134100 4.573331 5.305104 4.305523 2.457982 12 H 1.090236 2.638051 4.658581 5.013074 4.305523 13 H 3.453749 1.081193 2.700214 4.926307 6.004675 14 H 4.222006 2.700191 1.081190 3.719225 5.562299 15 S 4.389891 3.561125 3.560805 4.844666 5.859477 16 O 4.729253 4.547683 4.549870 5.160083 5.759262 17 O 5.294719 3.819653 3.821867 5.676007 7.005959 18 H 4.664381 4.020854 1.079994 2.439168 4.766471 19 H 2.703138 1.080000 4.020860 5.614266 5.937738 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562308 3.719222 0.000000 14 H 6.004657 4.926279 2.081704 0.000000 15 S 5.860097 4.846005 3.507375 3.507588 0.000000 16 O 5.758426 5.157949 4.723243 4.725160 1.404882 17 O 7.005323 5.674246 3.380213 3.382438 1.406191 18 H 5.937743 5.614264 3.722415 1.799459 4.127437 19 H 4.766462 2.439156 1.799453 3.722396 4.128131 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 5.009701 4.351325 0.000000 19 H 5.006488 4.348152 5.100754 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): 1.4356686 0.5775876 0.5536476 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 322.2852058868 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 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) = -0.130616815151E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.20D-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 0.000115971 -0.000003525 -0.000142292 2 6 0.000116309 0.000003729 -0.000142929 3 6 0.000061089 -0.000005212 -0.000065071 4 6 -0.000001326 0.000003315 0.000003086 5 6 -0.000001418 -0.000003257 0.000003264 6 6 0.000060694 0.000005239 -0.000064647 7 6 0.000169406 0.000004727 -0.000204478 8 6 0.000170938 -0.000004762 -0.000206057 9 1 0.000005307 -0.000000556 -0.000006012 10 1 -0.000005984 -0.000000751 0.000003493 11 1 -0.000005990 0.000000756 0.000003508 12 1 0.000005251 0.000000555 -0.000005958 13 1 0.000019066 -0.000000062 -0.000020419 14 1 0.000019231 0.000000064 -0.000020564 15 16 -0.000323432 0.000009268 0.000560964 16 8 -0.000505095 -0.000005407 0.000276344 17 8 0.000071446 -0.000004112 0.000063551 18 1 0.000014363 -0.000000336 -0.000017993 19 1 0.000014174 0.000000327 -0.000017792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560964 RMS 0.000131705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280597 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.70235 # OF POINTS ALONG THE PATH = 137 # 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 0.912049 -0.743955 -0.975574 2 6 0 0.912336 0.744035 -0.975828 3 6 0 1.950904 1.416373 -0.176015 4 6 0 2.868615 0.729070 0.530409 5 6 0 2.868503 -0.729238 0.530440 6 6 0 1.950618 -1.416423 -0.175870 7 6 0 0.014170 -1.470314 -1.662210 8 6 0 0.014995 1.470504 -1.663055 9 1 0 1.940287 2.506499 -0.186769 10 1 0 3.635246 1.228852 1.120994 11 1 0 3.635104 -1.229117 1.120979 12 1 0 1.939809 -2.506551 -0.186560 13 1 0 -0.769794 -1.040498 -2.270188 14 1 0 -0.768870 1.040757 -2.271202 15 16 0 -2.090234 0.001833 0.834354 16 8 0 -1.898304 -0.001998 2.226116 17 8 0 -3.151866 -0.001714 -0.087799 18 1 0 0.007021 2.550402 -1.673593 19 1 0 0.005770 -2.550219 -1.672364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526961 1.473215 0.000000 4 C 2.875054 2.469008 1.346704 0.000000 5 C 2.469009 2.875059 2.438178 1.458308 0.000000 6 C 1.473216 2.526963 2.832796 2.438174 1.346704 7 C 1.343598 2.486195 3.780566 4.218143 3.674796 8 C 2.486194 1.343599 2.441713 3.674800 4.218150 9 H 3.499276 2.187596 1.090231 2.129646 3.441797 10 H 3.962747 3.470727 2.134104 1.089172 2.184208 11 H 3.470727 3.962751 3.393721 2.184211 1.089171 12 H 2.187597 3.499279 3.922954 3.441798 2.129649 13 H 2.143026 2.772993 4.221846 4.920644 4.601913 14 H 2.772966 2.143011 3.453704 4.601899 4.920626 15 S 3.584096 3.583720 4.399156 5.021099 5.021543 16 O 4.324280 4.325356 4.753779 5.112084 5.111423 17 O 4.225455 4.226402 5.296888 6.096099 6.095601 18 H 3.486989 2.137623 2.703229 4.045194 4.878717 19 H 2.137627 3.486995 4.664383 4.878712 4.045189 6 7 8 9 10 6 C 0.000000 7 C 2.441709 0.000000 8 C 3.780569 2.940818 0.000000 9 H 3.922951 4.658529 2.638078 0.000000 10 H 3.393716 5.305084 4.573351 2.493093 0.000000 11 H 2.134103 4.573345 5.305091 4.305513 2.457969 12 H 1.090234 2.638071 4.658531 5.013050 4.305512 13 H 3.453712 1.081193 2.699933 4.926090 6.004535 14 H 4.221820 2.699908 1.081189 3.719246 5.562249 15 S 4.400055 3.581699 3.581346 4.853982 5.862496 16 O 4.752298 4.575215 4.577623 5.181637 5.775505 17 O 5.295706 3.828752 3.831171 5.677231 7.002882 18 H 4.664381 4.020739 1.079980 2.439281 4.766574 19 H 2.703224 1.079986 4.020744 5.614245 5.937787 11 12 13 14 15 11 H 0.000000 12 H 2.493095 0.000000 13 H 5.562259 3.719243 0.000000 14 H 6.004516 4.926061 2.081256 0.000000 15 S 5.863181 4.855462 3.531034 3.531267 0.000000 16 O 5.774579 5.179277 4.750660 4.752771 1.404939 17 O 7.002188 5.675308 3.393548 3.395978 1.406216 18 H 5.937793 5.614242 3.722087 1.799492 4.145297 19 H 4.766565 2.439268 1.799486 3.722068 4.146063 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 5.035151 4.359657 0.000000 19 H 5.031607 4.356190 5.100622 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): 1.4293632 0.5756003 0.5508796 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 322.0336860188 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 0.000051 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) = -0.131177572434E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.13D-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 0.000108805 -0.000003338 -0.000132719 2 6 0.000109161 0.000003558 -0.000133400 3 6 0.000058368 -0.000004933 -0.000062124 4 6 0.000000655 0.000003138 0.000000058 5 6 0.000000558 -0.000003072 0.000000249 6 6 0.000057945 0.000004962 -0.000061670 7 6 0.000157978 0.000004415 -0.000189361 8 6 0.000159612 -0.000004458 -0.000191032 9 1 0.000005066 -0.000000529 -0.000005725 10 1 -0.000005400 -0.000000708 0.000002901 11 1 -0.000005406 0.000000714 0.000002918 12 1 0.000005006 0.000000528 -0.000005667 13 1 0.000017776 -0.000000078 -0.000018846 14 1 0.000017952 0.000000080 -0.000018999 15 16 -0.000307117 0.000009772 0.000532756 16 8 -0.000485557 -0.000005723 0.000254806 17 8 0.000077989 -0.000004319 0.000058989 18 1 0.000013406 -0.000000315 -0.000016674 19 1 0.000013204 0.000000306 -0.000016460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532756 RMS 0.000124781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375966 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94664 # OF POINTS ALONG THE PATH = 138 # 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 0.917305 -0.743939 -0.981923 2 6 0 0.917617 0.744024 -0.982207 3 6 0 1.953644 1.416365 -0.179101 4 6 0 2.868908 0.729071 0.530501 5 6 0 2.868789 -0.729236 0.530540 6 6 0 1.953336 -1.416412 -0.178932 7 6 0 0.021603 -1.470264 -1.671415 8 6 0 0.022505 1.470458 -1.672352 9 1 0 1.943219 2.506488 -0.190105 10 1 0 3.633594 1.228846 1.123596 11 1 0 3.633446 -1.229110 1.123588 12 1 0 1.942708 -2.506538 -0.189858 13 1 0 -0.760693 -1.040281 -2.281419 14 1 0 -0.759680 1.040543 -2.282540 15 16 0 -2.095486 0.002025 0.843662 16 8 0 -1.915685 -0.002223 2.237098 17 8 0 -3.149892 -0.001883 -0.086782 18 1 0 0.014590 2.550341 -1.683116 19 1 0 0.013224 -2.550154 -1.681750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526942 1.473219 0.000000 4 C 2.875054 2.469017 1.346706 0.000000 5 C 2.469018 2.875060 2.438172 1.458307 0.000000 6 C 1.473220 2.526945 2.832778 2.438168 1.346705 7 C 1.343588 2.486145 3.780531 4.218133 3.674805 8 C 2.486144 1.343589 2.441726 3.674809 4.218141 9 H 3.499250 2.187594 1.090228 2.129645 3.441790 10 H 3.962741 3.470733 2.134107 1.089166 2.184200 11 H 3.470733 3.962746 3.393711 2.184203 1.089165 12 H 2.187595 3.499254 3.922933 3.441791 2.129648 13 H 2.142939 2.772800 4.221668 4.920519 4.601848 14 H 2.772771 2.142922 3.453669 4.601833 4.920500 15 S 3.600851 3.600437 4.409292 5.027113 5.027604 16 O 4.351790 4.352977 4.777250 5.132211 5.131479 17 O 4.230132 4.231169 5.297738 6.094364 6.093820 18 H 3.486954 2.137642 2.703312 4.045276 4.878765 19 H 2.137646 3.486960 4.664382 4.878759 4.045271 6 7 8 9 10 6 C 0.000000 7 C 2.441721 0.000000 8 C 3.780533 2.940722 0.000000 9 H 3.922929 4.658481 2.638097 0.000000 10 H 3.393705 5.305069 4.573365 2.493100 0.000000 11 H 2.134106 4.573358 5.305077 4.305502 2.457956 12 H 1.090232 2.638090 4.658483 5.013026 4.305502 13 H 3.453677 1.081193 2.699662 4.925882 6.004401 14 H 4.221641 2.699635 1.081189 3.719267 5.562201 15 S 4.410286 3.602126 3.601737 4.863348 5.865646 16 O 4.775611 4.602685 4.605342 5.203469 5.792229 17 O 5.296444 3.837393 3.840042 5.678238 6.999671 18 H 4.664380 4.020628 1.079965 2.439389 4.766673 19 H 2.703307 1.079972 4.020634 5.614224 5.937835 11 12 13 14 15 11 H 0.000000 12 H 2.493102 0.000000 13 H 5.562211 3.719263 0.000000 14 H 6.004381 4.925850 2.080824 0.000000 15 S 5.866405 4.864982 3.554462 3.554719 0.000000 16 O 5.791201 5.200856 4.777926 4.780255 1.404995 17 O 6.998910 5.676133 3.406314 3.408975 1.406241 18 H 5.937841 5.614221 3.721773 1.799525 4.163044 19 H 4.766664 2.439375 1.799519 3.721751 4.163889 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 5.060595 4.367616 0.000000 19 H 5.056680 4.363818 5.100495 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): 1.4232723 0.5735926 0.5481320 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 321.7855367240 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000001 0.000049 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) = -0.131706377189E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-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 0.000101686 -0.000003135 -0.000123270 2 6 0.000102063 0.000003372 -0.000124000 3 6 0.000055704 -0.000004634 -0.000059180 4 6 0.000002674 0.000002965 -0.000002837 5 6 0.000002569 -0.000002891 -0.000002627 6 6 0.000055247 0.000004666 -0.000058693 7 6 0.000146632 0.000004101 -0.000174509 8 6 0.000148376 -0.000004150 -0.000176282 9 1 0.000004828 -0.000000497 -0.000005436 10 1 -0.000004805 -0.000000664 0.000002337 11 1 -0.000004812 0.000000670 0.000002354 12 1 0.000004763 0.000000496 -0.000005375 13 1 0.000016482 -0.000000096 -0.000017301 14 1 0.000016669 0.000000097 -0.000017461 15 16 -0.000291219 0.000010302 0.000504753 16 8 -0.000465978 -0.000006060 0.000233260 17 8 0.000084414 -0.000004534 0.000054812 18 1 0.000012463 -0.000000294 -0.000015386 19 1 0.000012248 0.000000284 -0.000015159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504753 RMS 0.000117960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013660190 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.19093 # OF POINTS ALONG THE PATH = 139 # 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 0.922517 -0.743923 -0.988180 2 6 0 0.922858 0.744013 -0.988498 3 6 0 1.956424 1.416358 -0.182222 4 6 0 2.869314 0.729071 0.530440 5 6 0 2.869186 -0.729234 0.530488 6 6 0 1.956092 -1.416401 -0.182026 7 6 0 0.028920 -1.470216 -1.680414 8 6 0 0.029909 1.470415 -1.681455 9 1 0 1.946189 2.506478 -0.193472 10 1 0 3.632118 1.228840 1.125948 11 1 0 3.631961 -1.229103 1.125949 12 1 0 1.945639 -2.506524 -0.193181 13 1 0 -0.751766 -1.040072 -2.292367 14 1 0 -0.750652 1.040338 -2.293607 15 16 0 -2.100727 0.002240 0.852991 16 8 0 -1.933383 -0.002476 2.248033 17 8 0 -3.147608 -0.002071 -0.085947 18 1 0 0.022051 2.550282 -1.692437 19 1 0 0.020556 -2.550090 -1.690915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526924 1.473223 0.000000 4 C 2.875054 2.469026 1.346707 0.000000 5 C 2.469027 2.875060 2.438167 1.458305 0.000000 6 C 1.473223 2.526926 2.832759 2.438162 1.346706 7 C 1.343579 2.486097 3.780496 4.218124 3.674814 8 C 2.486096 1.343580 2.441737 3.674819 4.218133 9 H 3.499225 2.187592 1.090226 2.129644 3.441784 10 H 3.962735 3.470739 2.134110 1.089160 2.184191 11 H 3.470739 3.962741 3.393700 2.184195 1.089159 12 H 2.187593 3.499228 3.922912 3.441784 2.129647 13 H 2.142856 2.772615 4.221498 4.920399 4.601785 14 H 2.772584 2.142838 3.453635 4.601769 4.920379 15 S 3.617551 3.617094 4.419487 5.033252 5.033796 16 O 4.379382 4.380695 4.801023 5.152784 5.151971 17 O 4.234417 4.235555 5.298334 6.092442 6.091845 18 H 3.486919 2.137660 2.703392 4.045355 4.878811 19 H 2.137665 3.486926 4.664381 4.878805 4.045349 6 7 8 9 10 6 C 0.000000 7 C 2.441732 0.000000 8 C 3.780499 2.940631 0.000000 9 H 3.922908 4.658434 2.638115 0.000000 10 H 3.393694 5.305055 4.573378 2.493107 0.000000 11 H 2.134108 4.573370 5.305063 4.305492 2.457943 12 H 1.090230 2.638107 4.658436 5.013002 4.305492 13 H 3.453644 1.081194 2.699402 4.925681 6.004272 14 H 4.221469 2.699373 1.081190 3.719286 5.562155 15 S 4.420586 3.622383 3.621955 4.872763 5.868949 16 O 4.799207 4.630074 4.633012 5.225598 5.809476 17 O 5.296915 3.845530 3.848438 5.679010 6.996322 18 H 4.664378 4.020521 1.079951 2.439492 4.766769 19 H 2.703386 1.079958 4.020528 5.614203 5.937880 11 12 13 14 15 11 H 0.000000 12 H 2.493109 0.000000 13 H 5.562165 3.719282 0.000000 14 H 6.004250 4.925647 2.080410 0.000000 15 S 5.869789 4.874571 3.577623 3.577909 0.000000 16 O 5.808334 5.222700 4.805004 4.807579 1.405052 17 O 6.995489 5.676702 3.418449 3.421371 1.406266 18 H 5.937887 5.614200 3.721471 1.799557 4.180659 19 H 4.766758 2.439477 1.799551 3.721448 4.181589 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 5.086020 4.375163 0.000000 19 H 5.081686 4.370994 5.100373 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): 1.4174044 0.5715643 0.5454058 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 321.5409372252 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000001 0.000047 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) = -0.132203757083E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.71D-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 0.000094670 -0.000002915 -0.000113973 2 6 0.000095072 0.000003171 -0.000114758 3 6 0.000053079 -0.000004315 -0.000056262 4 6 0.000004737 0.000002772 -0.000005581 5 6 0.000004626 -0.000002689 -0.000005355 6 6 0.000052586 0.000004349 -0.000055736 7 6 0.000135405 0.000003772 -0.000159965 8 6 0.000137268 -0.000003827 -0.000161847 9 1 0.000004595 -0.000000464 -0.000005151 10 1 -0.000004201 -0.000000615 0.000001803 11 1 -0.000004208 0.000000623 0.000001821 12 1 0.000004526 0.000000463 -0.000005086 13 1 0.000015189 -0.000000106 -0.000015798 14 1 0.000015389 0.000000108 -0.000015968 15 16 -0.000275837 0.000010863 0.000477061 16 8 -0.000446424 -0.000006421 0.000211717 17 8 0.000090696 -0.000004759 0.000051088 18 1 0.000011532 -0.000000272 -0.000014127 19 1 0.000011300 0.000000261 -0.000013883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477061 RMS 0.000111273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015174887 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43522 # OF POINTS ALONG THE PATH = 140 # 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 0.927678 -0.743907 -0.994333 2 6 0 0.928051 0.744002 -0.994689 3 6 0 1.959248 1.416350 -0.185382 4 6 0 2.869849 0.729071 0.530214 5 6 0 2.869712 -0.729232 0.530273 6 6 0 1.958888 -1.416390 -0.185154 7 6 0 0.036103 -1.470169 -1.689183 8 6 0 0.037190 1.470375 -1.690343 9 1 0 1.949202 2.506467 -0.196871 10 1 0 3.630843 1.228834 1.128028 11 1 0 3.630676 -1.229096 1.128039 12 1 0 1.948606 -2.506510 -0.196530 13 1 0 -0.743036 -1.039871 -2.303000 14 1 0 -0.741807 1.040141 -2.304376 15 16 0 -2.105957 0.002482 0.862339 16 8 0 -1.951416 -0.002763 2.258912 17 8 0 -3.144991 -0.002283 -0.085310 18 1 0 0.029391 2.550226 -1.701536 19 1 0 0.027748 -2.550030 -1.699838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526905 1.473227 0.000000 4 C 2.875054 2.469034 1.346708 0.000000 5 C 2.469035 2.875061 2.438161 1.458303 0.000000 6 C 1.473227 2.526908 2.832740 2.438156 1.346707 7 C 1.343570 2.486051 3.780463 4.218116 3.674822 8 C 2.486050 1.343572 2.441748 3.674828 4.218126 9 H 3.499199 2.187589 1.090224 2.129643 3.441777 10 H 3.962729 3.470745 2.134112 1.089154 2.184183 11 H 3.470745 3.962735 3.393690 2.184186 1.089153 12 H 2.187591 3.499203 3.922891 3.441777 2.129647 13 H 2.142776 2.772438 4.221335 4.920284 4.601726 14 H 2.772404 2.142756 3.453602 4.601709 4.920263 15 S 3.634181 3.633678 4.429744 5.039532 5.040134 16 O 4.407050 4.408505 4.825117 5.173836 5.172932 17 O 4.238274 4.239526 5.298659 6.090324 6.089667 18 H 3.486885 2.137678 2.703469 4.045431 4.878856 19 H 2.137683 3.486893 4.664380 4.878849 4.045424 6 7 8 9 10 6 C 0.000000 7 C 2.441742 0.000000 8 C 3.780466 2.940544 0.000000 9 H 3.922886 4.658388 2.638131 0.000000 10 H 3.393683 5.305040 4.573389 2.493114 0.000000 11 H 2.134111 4.573381 5.305050 4.305481 2.457930 12 H 1.090228 2.638122 4.658391 5.012977 4.305481 13 H 3.453612 1.081196 2.699154 4.925488 6.004147 14 H 4.221303 2.699122 1.081192 3.719304 5.562110 15 S 4.430960 3.642443 3.641974 4.882231 5.872427 16 O 4.823099 4.657357 4.660612 5.248040 5.827293 17 O 5.297098 3.853110 3.856310 5.679530 6.992836 18 H 4.664377 4.020420 1.079937 2.439591 4.766860 19 H 2.703462 1.079945 4.020427 5.614183 5.937922 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 H 5.562121 3.719299 0.000000 14 H 6.004125 4.925452 2.080012 0.000000 15 S 5.873358 4.884232 3.600475 3.600795 0.000000 16 O 5.826021 5.244818 4.831854 4.834708 1.405107 17 O 6.991920 5.676993 3.429886 3.433102 1.406291 18 H 5.937930 5.614179 3.721182 1.799589 4.198115 19 H 4.766848 2.439575 1.799582 3.721157 4.199139 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 5.111409 4.382258 0.000000 19 H 5.106600 4.377669 5.100256 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): 1.4117692 0.5695151 0.5427022 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 321.3000936467 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000001 0.000044 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) = -0.132670362585E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-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 0.000087790 -0.000002674 -0.000104864 2 6 0.000088215 0.000002955 -0.000105702 3 6 0.000050517 -0.000003972 -0.000053384 4 6 0.000006838 0.000002558 -0.000008170 5 6 0.000006717 -0.000002466 -0.000007922 6 6 0.000049985 0.000004010 -0.000052819 7 6 0.000124337 0.000003430 -0.000145769 8 6 0.000126334 -0.000003493 -0.000147777 9 1 0.000004368 -0.000000429 -0.000004870 10 1 -0.000003590 -0.000000563 0.000001301 11 1 -0.000003599 0.000000572 0.000001322 12 1 0.000004293 0.000000428 -0.000004799 13 1 0.000013901 -0.000000111 -0.000014339 14 1 0.000014117 0.000000113 -0.000014521 15 16 -0.000261049 0.000011455 0.000449763 16 8 -0.000426960 -0.000006804 0.000190208 17 8 0.000096798 -0.000004996 0.000047882 18 1 0.000010617 -0.000000250 -0.000012899 19 1 0.000010371 0.000000237 -0.000012642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449763 RMS 0.000104747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016965710 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67950 # OF POINTS ALONG THE PATH = 141 # 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 0.932781 -0.743891 -1.000369 2 6 0 0.933191 0.743992 -1.000769 3 6 0 1.962123 1.416343 -0.188580 4 6 0 2.870530 0.729072 0.529808 5 6 0 2.870382 -0.729230 0.529880 6 6 0 1.961731 -1.416378 -0.188316 7 6 0 0.043132 -1.470125 -1.697698 8 6 0 0.044333 1.470337 -1.698993 9 1 0 1.952262 2.506457 -0.200303 10 1 0 3.629794 1.228828 1.129811 11 1 0 3.629616 -1.229088 1.129835 12 1 0 1.951614 -2.506496 -0.199904 13 1 0 -0.734535 -1.039677 -2.313279 14 1 0 -0.733175 1.039953 -2.314811 15 16 0 -2.111175 0.002756 0.871703 16 8 0 -1.969808 -0.003090 2.269723 17 8 0 -3.142015 -0.002520 -0.084888 18 1 0 0.036594 2.550173 -1.710391 19 1 0 0.034782 -2.549971 -1.708492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526887 1.473230 0.000000 4 C 2.875054 2.469043 1.346710 0.000000 5 C 2.469044 2.875061 2.438155 1.458301 0.000000 6 C 1.473231 2.526890 2.832721 2.438149 1.346709 7 C 1.343562 2.486006 3.780431 4.218107 3.674830 8 C 2.486005 1.343564 2.441757 3.674836 4.218118 9 H 3.499172 2.187586 1.090222 2.129642 3.441770 10 H 3.962723 3.470750 2.134114 1.089147 2.184174 11 H 3.470750 3.962729 3.393679 2.184178 1.089146 12 H 2.187588 3.499177 3.922869 3.441770 2.129647 13 H 2.142700 2.772268 4.221178 4.920174 4.601669 14 H 2.772231 2.142679 3.453571 4.601651 4.920152 15 S 3.650726 3.650171 4.440065 5.045970 5.046639 16 O 4.434784 4.436401 4.849548 5.195405 5.194399 17 O 4.241662 4.243044 5.298693 6.088002 6.087279 18 H 3.486853 2.137696 2.703543 4.045504 4.878899 19 H 2.137701 3.486862 4.664378 4.878891 4.045496 6 7 8 9 10 6 C 0.000000 7 C 2.441751 0.000000 8 C 3.780435 2.940463 0.000000 9 H 3.922864 4.658344 2.638144 0.000000 10 H 3.393672 5.305026 4.573400 2.493121 0.000000 11 H 2.134113 4.573391 5.305037 4.305471 2.457916 12 H 1.090227 2.638135 4.658347 5.012953 4.305470 13 H 3.453581 1.081199 2.698918 4.925303 6.004028 14 H 4.221144 2.698883 1.081194 3.719320 5.562067 15 S 4.441413 3.662273 3.661760 4.891751 5.876104 16 O 4.847303 4.684502 4.688119 5.270814 5.845731 17 O 5.296972 3.860076 3.863607 5.679783 6.989214 18 H 4.664375 4.020323 1.079924 2.439685 4.766948 19 H 2.703536 1.079933 4.020331 5.614163 5.937963 11 12 13 14 15 11 H 0.000000 12 H 2.493124 0.000000 13 H 5.562079 3.719316 0.000000 14 H 6.004004 4.925263 2.079631 0.000000 15 S 5.877138 4.893970 3.622970 3.623331 0.000000 16 O 5.844311 5.267225 4.858428 4.861599 1.405162 17 O 6.988204 5.676987 3.440549 3.444099 1.406315 18 H 5.937972 5.614159 3.720906 1.799620 4.215383 19 H 4.766934 2.439667 1.799612 3.720878 4.216509 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 5.136741 4.388856 0.000000 19 H 5.131392 4.383792 5.100145 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): 1.4063783 0.5674446 0.5400224 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 321.0632410152 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133106964491E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-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 0.000081062 -0.000002417 -0.000095966 2 6 0.000081515 0.000002722 -0.000096868 3 6 0.000048031 -0.000003609 -0.000050549 4 6 0.000008966 0.000002337 -0.000010600 5 6 0.000008836 -0.000002234 -0.000010330 6 6 0.000047458 0.000003651 -0.000049941 7 6 0.000113480 0.000003080 -0.000131972 8 6 0.000115620 -0.000003150 -0.000134116 9 1 0.000004151 -0.000000392 -0.000004596 10 1 -0.000002972 -0.000000508 0.000000832 11 1 -0.000002983 0.000000518 0.000000856 12 1 0.000004069 0.000000391 -0.000004519 13 1 0.000012624 -0.000000111 -0.000012928 14 1 0.000012857 0.000000114 -0.000013123 15 16 -0.000246938 0.000012092 0.000422941 16 8 -0.000407648 -0.000007223 0.000168762 17 8 0.000102691 -0.000005248 0.000045258 18 1 0.000009723 -0.000000226 -0.000011709 19 1 0.000009458 0.000000213 -0.000011434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422941 RMS 0.000098414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019091029 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92379 # OF POINTS ALONG THE PATH = 142 # 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 0.937816 -0.743875 -1.006272 2 6 0 0.938269 0.743982 -1.006723 3 6 0 1.965055 1.416336 -0.191819 4 6 0 2.871378 0.729072 0.529207 5 6 0 2.871217 -0.729227 0.529293 6 6 0 1.964627 -1.416366 -0.191513 7 6 0 0.049987 -1.470083 -1.705929 8 6 0 0.051318 1.470303 -1.707378 9 1 0 1.955376 2.506446 -0.203770 10 1 0 3.629005 1.228822 1.131269 11 1 0 3.628813 -1.229080 1.131307 12 1 0 1.954669 -2.506481 -0.203305 13 1 0 -0.726296 -1.039492 -2.323162 14 1 0 -0.724784 1.039774 -2.324872 15 16 0 -2.116381 0.003067 0.881075 16 8 0 -1.988579 -0.003462 2.280451 17 8 0 -3.138654 -0.002789 -0.084697 18 1 0 0.043640 2.550124 -1.718977 19 1 0 0.041633 -2.549915 -1.716847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526868 1.473234 0.000000 4 C 2.875053 2.469051 1.346711 0.000000 5 C 2.469052 2.875062 2.438149 1.458299 0.000000 6 C 1.473234 2.526872 2.832702 2.438142 1.346710 7 C 1.343554 2.485964 3.780400 4.218099 3.674837 8 C 2.485963 1.343556 2.441766 3.674844 4.218112 9 H 3.499146 2.187583 1.090219 2.129642 3.441763 10 H 3.962716 3.470755 2.134116 1.089141 2.184164 11 H 3.470754 3.962723 3.393668 2.184169 1.089140 12 H 2.187585 3.499152 3.922848 3.441763 2.129647 13 H 2.142628 2.772105 4.221029 4.920069 4.601615 14 H 2.772065 2.142604 3.453541 4.601595 4.920045 15 S 3.667168 3.666555 4.450455 5.052587 5.053330 16 O 4.462572 4.464373 4.874338 5.217533 5.216408 17 O 4.244540 4.246069 5.298418 6.085473 6.084673 18 H 3.486822 2.137713 2.703613 4.045574 4.878940 19 H 2.137719 3.486831 4.664377 4.878932 4.045566 6 7 8 9 10 6 C 0.000000 7 C 2.441759 0.000000 8 C 3.780404 2.940386 0.000000 9 H 3.922842 4.658301 2.638156 0.000000 10 H 3.393660 5.305011 4.573410 2.493128 0.000000 11 H 2.134114 4.573399 5.305024 4.305460 2.457903 12 H 1.090225 2.638146 4.658304 5.012928 4.305460 13 H 3.453552 1.081203 2.698693 4.925126 6.003914 14 H 4.220992 2.698655 1.081197 3.719335 5.562025 15 S 4.451951 3.681836 3.681276 4.901327 5.880011 16 O 4.871831 4.711471 4.715501 5.293938 5.864844 17 O 5.296516 3.866365 3.870274 5.679752 6.985460 18 H 4.664374 4.020233 1.079910 2.439774 4.767031 19 H 2.703606 1.079920 4.020241 5.614144 5.938001 11 12 13 14 15 11 H 0.000000 12 H 2.493131 0.000000 13 H 5.562038 3.719331 0.000000 14 H 6.003888 4.925083 2.079267 0.000000 15 S 5.881162 4.903791 3.645052 3.645463 0.000000 16 O 5.863256 5.289930 4.884667 4.888202 1.405215 17 O 6.984344 5.676661 3.450356 3.454286 1.406340 18 H 5.938011 5.614139 3.720643 1.799650 4.232430 19 H 4.767016 2.439755 1.799642 3.720613 4.233668 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 5.161991 4.394910 0.000000 19 H 5.156024 4.389304 5.100040 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): 1.4012453 0.5653525 0.5373681 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 320.8306491391 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000367 0.000000 -0.000439 Rot= 1.000000 0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133514450205E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-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 0.000074523 -0.000002141 -0.000087312 2 6 0.000075011 0.000002471 -0.000088283 3 6 0.000045637 -0.000003224 -0.000047781 4 6 0.000011118 0.000002100 -0.000012865 5 6 0.000010977 -0.000001985 -0.000012573 6 6 0.000045015 0.000003272 -0.000047122 7 6 0.000102865 0.000002721 -0.000118605 8 6 0.000105164 -0.000002796 -0.000120902 9 1 0.000003941 -0.000000353 -0.000004325 10 1 -0.000002353 -0.000000450 0.000000400 11 1 -0.000002364 0.000000461 0.000000425 12 1 0.000003853 0.000000352 -0.000004243 13 1 0.000011364 -0.000000107 -0.000011569 14 1 0.000011612 0.000000110 -0.000011777 15 16 -0.000233595 0.000012778 0.000396681 16 8 -0.000388543 -0.000007679 0.000147402 17 8 0.000108354 -0.000005515 0.000043273 18 1 0.000008853 -0.000000202 -0.000010559 19 1 0.000008568 0.000000187 -0.000010264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396681 RMS 0.000092302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021617228 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16807 # OF POINTS ALONG THE PATH = 143 # 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 0.942773 -0.743858 -1.012025 2 6 0 0.943276 0.743973 -1.012535 3 6 0 1.968053 1.416329 -0.195101 4 6 0 2.872416 0.729073 0.528392 5 6 0 2.872240 -0.729223 0.528496 6 6 0 1.967582 -1.416353 -0.194746 7 6 0 0.056642 -1.470042 -1.713840 8 6 0 0.058123 1.470272 -1.715469 9 1 0 1.958552 2.506437 -0.207275 10 1 0 3.628509 1.228817 1.132371 11 1 0 3.628302 -1.229072 1.132426 12 1 0 1.957776 -2.506466 -0.206732 13 1 0 -0.718355 -1.039315 -2.332599 14 1 0 -0.716670 1.039603 -2.334515 15 16 0 -2.121575 0.003422 0.890449 16 8 0 -2.007751 -0.003889 2.291080 17 8 0 -3.134882 -0.003094 -0.084755 18 1 0 0.050508 2.550078 -1.727265 19 1 0 0.048277 -2.549862 -1.724868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875053 2.469060 1.346713 0.000000 5 C 2.469061 2.875063 2.438143 1.458297 0.000000 6 C 1.473237 2.526854 2.832682 2.438136 1.346711 7 C 1.343546 2.485923 3.780370 4.218091 3.674843 8 C 2.485922 1.343549 2.441774 3.674851 4.218105 9 H 3.499120 2.187580 1.090217 2.129642 3.441755 10 H 3.962709 3.470759 2.134118 1.089134 2.184155 11 H 3.470759 3.962717 3.393656 2.184160 1.089133 12 H 2.187582 3.499126 3.922826 3.441756 2.129647 13 H 2.142559 2.771950 4.220886 4.919969 4.601564 14 H 2.771906 2.142533 3.453512 4.601543 4.919944 15 S 3.683486 3.682808 4.460917 5.059407 5.060234 16 O 4.490396 4.492408 4.899503 5.240261 5.239001 17 O 4.246862 4.248560 5.297819 6.082733 6.081846 18 H 3.486792 2.137730 2.703681 4.045641 4.878980 19 H 2.137737 3.486803 4.664375 4.878970 4.045632 6 7 8 9 10 6 C 0.000000 7 C 2.441766 0.000000 8 C 3.780375 2.940315 0.000000 9 H 3.922820 4.658260 2.638165 0.000000 10 H 3.393648 5.304997 4.573418 2.493135 0.000000 11 H 2.134116 4.573407 5.305011 4.305449 2.457889 12 H 1.090223 2.638154 4.658263 5.012903 4.305448 13 H 3.453525 1.081208 2.698480 4.924956 6.003805 14 H 4.220845 2.698438 1.081202 3.719350 5.561985 15 S 4.462579 3.701088 3.700478 4.910959 5.884181 16 O 4.896699 4.738218 4.742723 5.317432 5.884692 17 O 5.295709 3.871909 3.876250 5.679422 6.981581 18 H 4.664372 4.020148 1.079897 2.439858 4.767111 19 H 2.703673 1.079908 4.020157 5.614125 5.938038 11 12 13 14 15 11 H 0.000000 12 H 2.493138 0.000000 13 H 5.561999 3.719345 0.000000 14 H 6.003777 4.924909 2.078919 0.000000 15 S 5.885463 4.913700 3.666656 3.667127 0.000000 16 O 5.882911 5.312943 4.910504 4.914457 1.405267 17 O 6.980344 5.675995 3.459213 3.463580 1.406363 18 H 5.938048 5.614119 3.720392 1.799680 4.249215 19 H 4.767095 2.439837 1.799671 3.720359 4.250577 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.187126 4.400368 0.000000 19 H 5.180450 4.394143 5.099941 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): 1.3963860 0.5632382 0.5347408 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 320.6026290469 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\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\iso-indene IRC pm6.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000001 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133893818291E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-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 0.000068197 -0.000001843 -0.000078929 2 6 0.000068722 0.000002201 -0.000079974 3 6 0.000043342 -0.000002820 -0.000045078 4 6 0.000013289 0.000001850 -0.000014971 5 6 0.000013134 -0.000001723 -0.000014649 6 6 0.000042671 0.000002873 -0.000044370 7 6 0.000092531 0.000002355 -0.000105701 8 6 0.000095007 -0.000002434 -0.000108171 9 1 0.000003741 -0.000000311 -0.000004062 10 1 -0.000001732 -0.000000389 0.000000001 11 1 -0.000001745 0.000000402 0.000000030 12 1 0.000003646 0.000000310 -0.000003973 13 1 0.000010123 -0.000000099 -0.000010264 14 1 0.000010391 0.000000102 -0.000010488 15 16 -0.000221089 0.000013520 0.000371046 16 8 -0.000369706 -0.000008177 0.000126154 17 8 0.000113764 -0.000005803 0.000041988 18 1 0.000008011 -0.000000177 -0.000009453 19 1 0.000007704 0.000000162 -0.000009135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371046 RMS 0.000086442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024622041 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.41235 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41235 2 -0.01735 -14.16807 3 -0.01731 -13.92379 4 -0.01727 -13.67950 5 -0.01722 -13.43522 6 -0.01717 -13.19093 7 -0.01712 -12.94664 8 -0.01706 -12.70235 9 -0.01700 -12.45805 10 -0.01694 -12.21376 11 -0.01688 -11.96947 12 -0.01681 -11.72517 13 -0.01673 -11.48088 14 -0.01666 -11.23658 15 -0.01658 -10.99229 16 -0.01650 -10.74799 17 -0.01641 -10.50370 18 -0.01632 -10.25940 19 -0.01623 -10.01511 20 -0.01614 -9.77081 21 -0.01604 -9.52651 22 -0.01593 -9.28222 23 -0.01583 -9.03792 24 -0.01572 -8.79363 25 -0.01560 -8.54933 26 -0.01548 -8.30504 27 -0.01536 -8.06074 28 -0.01523 -7.81645 29 -0.01510 -7.57215 30 -0.01495 -7.32786 31 -0.01480 -7.08357 32 -0.01464 -6.83927 33 -0.01447 -6.59498 34 -0.01429 -6.35069 35 -0.01409 -6.10639 36 -0.01388 -5.86210 37 -0.01366 -5.61780 38 -0.01341 -5.37351 39 -0.01315 -5.12923 40 -0.01286 -4.88494 41 -0.01255 -4.64067 42 -0.01221 -4.39640 43 -0.01184 -4.15215 44 -0.01143 -3.90790 45 -0.01098 -3.66366 46 -0.01049 -3.41942 47 -0.00995 -3.17519 48 -0.00935 -2.93096 49 -0.00869 -2.68673 50 -0.00797 -2.44249 51 -0.00718 -2.19825 52 -0.00634 -1.95400 53 -0.00543 -1.70975 54 -0.00448 -1.46549 55 -0.00351 -1.22122 56 -0.00254 -0.97696 57 -0.00162 -0.73270 58 -0.00082 -0.48846 59 -0.00024 -0.24424 60 0.00000 0.00000 61 -0.00030 0.24425 62 -0.00137 0.48846 63 -0.00339 0.73271 64 -0.00646 0.97698 65 -0.01051 1.22125 66 -0.01535 1.46552 67 -0.02076 1.70978 68 -0.02653 1.95404 69 -0.03250 2.19830 70 -0.03852 2.44257 71 -0.04446 2.68683 72 -0.05022 2.93109 73 -0.05570 3.17535 74 -0.06081 3.41960 75 -0.06547 3.66383 76 -0.06963 3.90803 77 -0.07324 4.15216 78 -0.07630 4.39617 79 -0.07883 4.64003 80 -0.08092 4.88379 81 -0.08267 5.12762 82 -0.08414 5.37158 83 -0.08540 5.61563 84 -0.08647 5.85965 85 -0.08740 6.10363 86 -0.08822 6.34757 87 -0.08895 6.59153 88 -0.08962 6.83557 89 -0.09026 7.07970 90 -0.09086 7.32390 91 -0.09145 7.56814 92 -0.09201 7.81241 93 -0.09256 8.05669 94 -0.09310 8.30097 95 -0.09362 8.54527 96 -0.09412 8.78956 97 -0.09462 9.03385 98 -0.09509 9.27814 99 -0.09556 9.52244 100 -0.09601 9.76673 101 -0.09645 10.01103 102 -0.09687 10.25532 103 -0.09728 10.49962 104 -0.09768 10.74391 105 -0.09807 10.98821 106 -0.09844 11.23250 107 -0.09881 11.47679 108 -0.09916 11.72109 109 -0.09950 11.96538 110 -0.09983 12.20968 111 -0.10014 12.45397 112 -0.10045 12.69827 113 -0.10074 12.94257 114 -0.10103 13.18686 115 -0.10130 13.43116 116 -0.10157 13.67545 117 -0.10182 13.91975 118 -0.10206 14.16404 119 -0.10230 14.40834 120 -0.10252 14.65263 121 -0.10274 14.89693 122 -0.10295 15.14122 123 -0.10314 15.38552 124 -0.10333 15.62981 125 -0.10351 15.87410 126 -0.10368 16.11840 127 -0.10385 16.36269 128 -0.10400 16.60699 129 -0.10415 16.85128 130 -0.10429 17.09558 131 -0.10442 17.33987 132 -0.10455 17.58417 133 -0.10467 17.82846 134 -0.10478 18.07276 135 -0.10488 18.31705 136 -0.10498 18.56135 137 -0.10507 18.80564 138 -0.10515 19.04994 139 -0.10522 19.29424 140 -0.10529 19.53853 141 -0.10536 19.78283 142 -0.10541 20.02712 143 -0.10546 20.27142 144 -0.10551 20.51572 145 -0.10555 20.76002 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 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 0.942773 -0.743858 -1.012025 2 6 0 0.943276 0.743973 -1.012535 3 6 0 1.968053 1.416329 -0.195101 4 6 0 2.872416 0.729073 0.528392 5 6 0 2.872240 -0.729223 0.528496 6 6 0 1.967582 -1.416353 -0.194746 7 6 0 0.056642 -1.470042 -1.713840 8 6 0 0.058123 1.470272 -1.715469 9 1 0 1.958552 2.506437 -0.207275 10 1 0 3.628509 1.228817 1.132371 11 1 0 3.628302 -1.229072 1.132426 12 1 0 1.957776 -2.506466 -0.206732 13 1 0 -0.718355 -1.039315 -2.332599 14 1 0 -0.716670 1.039603 -2.334515 15 16 0 -2.121575 0.003422 0.890449 16 8 0 -2.007751 -0.003889 2.291080 17 8 0 -3.134882 -0.003094 -0.084755 18 1 0 0.050508 2.550078 -1.727265 19 1 0 0.048277 -2.549862 -1.724868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875053 2.469060 1.346713 0.000000 5 C 2.469061 2.875063 2.438143 1.458297 0.000000 6 C 1.473237 2.526854 2.832682 2.438136 1.346711 7 C 1.343546 2.485923 3.780370 4.218091 3.674843 8 C 2.485922 1.343549 2.441774 3.674851 4.218105 9 H 3.499120 2.187580 1.090217 2.129642 3.441755 10 H 3.962709 3.470759 2.134118 1.089134 2.184155 11 H 3.470759 3.962717 3.393656 2.184160 1.089133 12 H 2.187582 3.499126 3.922826 3.441756 2.129647 13 H 2.142559 2.771950 4.220886 4.919969 4.601564 14 H 2.771906 2.142533 3.453512 4.601543 4.919944 15 S 3.683486 3.682808 4.460917 5.059407 5.060234 16 O 4.490396 4.492408 4.899503 5.240261 5.239001 17 O 4.246862 4.248560 5.297819 6.082733 6.081846 18 H 3.486792 2.137730 2.703681 4.045641 4.878980 19 H 2.137737 3.486803 4.664375 4.878970 4.045632 6 7 8 9 10 6 C 0.000000 7 C 2.441766 0.000000 8 C 3.780375 2.940315 0.000000 9 H 3.922820 4.658260 2.638165 0.000000 10 H 3.393648 5.304997 4.573418 2.493135 0.000000 11 H 2.134116 4.573407 5.305011 4.305449 2.457889 12 H 1.090223 2.638154 4.658263 5.012903 4.305448 13 H 3.453525 1.081208 2.698480 4.924956 6.003805 14 H 4.220845 2.698438 1.081202 3.719350 5.561985 15 S 4.462579 3.701088 3.700478 4.910959 5.884181 16 O 4.896699 4.738218 4.742723 5.317432 5.884692 17 O 5.295709 3.871909 3.876250 5.679422 6.981581 18 H 4.664372 4.020148 1.079897 2.439858 4.767111 19 H 2.703673 1.079908 4.020157 5.614125 5.938038 11 12 13 14 15 11 H 0.000000 12 H 2.493138 0.000000 13 H 5.561999 3.719345 0.000000 14 H 6.003777 4.924909 2.078919 0.000000 15 S 5.885463 4.913700 3.666656 3.667127 0.000000 16 O 5.882911 5.312943 4.910504 4.914457 1.405267 17 O 6.980344 5.675995 3.459213 3.463580 1.406363 18 H 5.938048 5.614119 3.720392 1.799680 4.249215 19 H 4.767095 2.439837 1.799671 3.720359 4.250577 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.187126 4.400368 0.000000 19 H 5.180450 4.394143 5.099941 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): 1.3963860 0.5632382 0.5347408 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00107 0.00952 0.39488 -0.29801 0.30600 2 1PX -0.00117 -0.00199 0.03836 0.14470 0.00073 3 1PY 0.00020 0.00093 0.04478 -0.01634 -0.20502 4 1PZ 0.00017 -0.00096 0.03214 0.11369 0.00195 5 2 C 1S 0.00105 0.00952 0.39491 -0.29804 -0.30595 6 1PX -0.00116 -0.00199 0.03833 0.14467 -0.00088 7 1PY -0.00022 -0.00093 -0.04477 0.01630 -0.20503 8 1PZ 0.00017 -0.00096 0.03217 0.11374 -0.00181 9 3 C 1S 0.00001 0.00421 0.34881 0.14056 -0.37625 10 1PX -0.00024 -0.00097 -0.00422 0.14032 0.03196 11 1PY -0.00002 -0.00139 -0.11781 -0.05645 0.00120 12 1PZ -0.00003 -0.00083 -0.00273 0.11199 0.02499 13 4 C 1S -0.00012 0.00278 0.33120 0.37184 -0.17152 14 1PX -0.00002 -0.00104 -0.09027 -0.02342 0.06562 15 1PY 0.00000 -0.00039 -0.04642 -0.06095 -0.11823 16 1PZ 0.00002 -0.00090 -0.07200 -0.01875 0.05240 17 5 C 1S -0.00012 0.00278 0.33117 0.37182 0.17153 18 1PX -0.00002 -0.00104 -0.09027 -0.02341 -0.06568 19 1PY 0.00000 0.00039 0.04644 0.06096 -0.11821 20 1PZ 0.00002 -0.00090 -0.07199 -0.01876 -0.05237 21 6 C 1S 0.00002 0.00421 0.34878 0.14056 0.37626 22 1PX -0.00024 -0.00096 -0.00419 0.14035 -0.03200 23 1PY 0.00002 0.00139 0.11781 0.05643 0.00122 24 1PZ -0.00003 -0.00083 -0.00275 0.11193 -0.02496 25 7 C 1S 0.00155 0.00852 0.19150 -0.33303 0.30888 26 1PX -0.00075 -0.00003 0.06947 -0.05135 0.08719 27 1PY 0.00068 0.00273 0.06281 -0.08565 0.00884 28 1PZ 0.00065 0.00155 0.05564 -0.04139 0.06984 29 8 C 1S 0.00152 0.00853 0.19152 -0.33308 -0.30885 30 1PX -0.00074 -0.00003 0.06940 -0.05126 -0.08712 31 1PY -0.00067 -0.00273 -0.06282 0.08565 0.00883 32 1PZ 0.00064 0.00155 0.05573 -0.04151 -0.06990 33 9 H 1S 0.00004 0.00141 0.10909 0.03294 -0.17366 34 10 H 1S -0.00005 0.00069 0.09722 0.14311 -0.06869 35 11 H 1S -0.00005 0.00069 0.09721 0.14310 0.06869 36 12 H 1S 0.00005 0.00141 0.10907 0.03294 0.17366 37 13 H 1S 0.00167 0.00538 0.06855 -0.14796 0.09079 38 14 H 1S 0.00165 0.00538 0.06856 -0.14798 -0.09078 39 15 S 1S 0.63470 0.00557 0.00208 -0.00333 -0.00003 40 1PX -0.18378 -0.21349 0.00954 -0.01006 0.00000 41 1PY -0.00286 0.00013 0.00000 0.00000 -0.00305 42 1PZ 0.09203 -0.44677 0.00461 0.00059 0.00000 43 1D 0 0.08979 -0.05040 0.00080 -0.00050 0.00000 44 1D+1 0.07488 0.04880 -0.00124 0.00123 0.00000 45 1D-1 -0.00023 0.00096 -0.00002 0.00001 0.00012 46 1D+2 0.03128 0.02974 -0.00059 0.00055 0.00000 47 1D-2 0.00031 0.00043 -0.00001 0.00001 -0.00008 48 16 O 1S 0.45519 -0.58096 0.00927 -0.00461 -0.00002 49 1PX -0.05038 -0.00376 0.00127 -0.00181 0.00000 50 1PY 0.00097 -0.00115 0.00002 0.00000 -0.00074 51 1PZ -0.25628 0.17746 -0.00305 0.00168 0.00001 52 17 O 1S 0.44518 0.58843 -0.01266 0.01082 -0.00001 53 1PX 0.16424 0.14302 -0.00144 -0.00081 0.00000 54 1PY 0.00080 0.00107 -0.00002 0.00002 -0.00101 55 1PZ 0.19916 0.11296 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-0.24980 -0.00320 -0.07745 37 13 H 1S 0.13693 0.19894 -0.07613 -0.00031 0.21166 38 14 H 1S -0.13692 0.19896 -0.07615 -0.00035 -0.21164 39 15 S 1S -0.00003 0.00435 0.00536 -0.51893 0.00004 40 1PX 0.00001 0.00521 0.00298 -0.05930 0.00003 41 1PY -0.00337 0.00000 0.00000 -0.00092 -0.00375 42 1PZ 0.00000 -0.00294 -0.00126 0.02825 -0.00001 43 1D 0 0.00000 0.00045 -0.00027 0.01495 0.00000 44 1D+1 0.00000 -0.00071 -0.00011 0.01166 0.00000 45 1D-1 0.00017 0.00000 0.00000 -0.00006 0.00022 46 1D+2 0.00000 -0.00053 0.00012 0.00651 -0.00001 47 1D-2 -0.00005 -0.00001 0.00000 0.00009 0.00016 48 16 O 1S -0.00001 0.00014 -0.00471 0.52038 -0.00005 49 1PX 0.00000 0.00131 0.00094 0.01197 0.00001 50 1PY -0.00093 0.00000 0.00001 -0.00173 -0.00160 51 1PZ 0.00000 -0.00109 -0.00238 0.30230 -0.00004 52 17 O 1S 0.00000 -0.00777 -0.00355 0.52102 -0.00005 53 1PX 0.00001 0.00367 0.00183 -0.22669 0.00005 54 1PY -0.00148 0.00000 0.00001 -0.00156 -0.00302 55 1PZ -0.00001 -0.00264 0.00147 -0.20116 0.00000 56 18 H 1S -0.15400 0.14385 -0.18705 0.00132 -0.16762 57 19 H 1S 0.15399 0.14382 -0.18702 0.00134 0.16763 11 12 13 14 15 O O O O O Eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 1 1 C 1S 0.09868 -0.02692 0.21132 -0.00140 -0.00145 2 1PX -0.10913 -0.13341 -0.11918 0.00260 -0.01293 3 1PY -0.08551 0.25934 -0.07917 -0.00024 -0.00466 4 1PZ -0.08608 -0.10536 -0.09254 -0.00498 0.04922 5 2 C 1S 0.09869 -0.02690 -0.21129 0.00146 -0.00145 6 1PX -0.10912 -0.13359 0.11894 -0.00229 -0.01304 7 1PY 0.08553 -0.25932 -0.07926 -0.00057 0.00468 8 1PZ -0.08617 -0.10523 0.09280 0.00382 0.04934 9 3 C 1S 0.00919 0.07305 0.17410 0.00073 0.00150 10 1PX -0.04975 0.22266 -0.02093 -0.00120 -0.03344 11 1PY 0.28388 0.09905 0.21907 -0.00300 0.00480 12 1PZ -0.04019 0.17783 -0.01772 0.00152 0.00590 13 4 C 1S 0.03068 -0.02995 -0.18646 0.00003 -0.00137 14 1PX 0.27494 -0.08985 -0.11120 -0.00205 0.00171 15 1PY 0.13996 0.30580 -0.08143 -0.00005 -0.01172 16 1PZ 0.21941 -0.07195 -0.08913 -0.00082 0.02679 17 5 C 1S 0.03066 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0.00640 21 22 23 24 25 O O O O O Eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 1 1 C 1S -0.06505 -0.06449 0.00130 -0.00031 0.02188 2 1PX 0.00899 -0.22680 0.00598 -0.00129 -0.09729 3 1PY -0.17708 0.01310 0.00016 0.01285 0.36798 4 1PZ 0.01981 -0.18033 0.00281 -0.00283 -0.07499 5 2 C 1S -0.06504 0.06449 -0.00131 -0.00032 0.02192 6 1PX 0.00921 0.22683 -0.00600 -0.00137 -0.09766 7 1PY 0.17712 0.01318 -0.00010 -0.01285 -0.36795 8 1PZ 0.01988 0.18029 -0.00286 -0.00286 -0.07443 9 3 C 1S 0.07043 0.02181 -0.00087 0.00029 -0.02875 10 1PX -0.16264 -0.26647 0.00522 -0.00243 0.08842 11 1PY 0.16255 -0.04752 0.00125 0.01247 0.29226 12 1PZ -0.11790 -0.21247 0.00544 0.00505 0.07064 13 4 C 1S 0.01532 0.02677 -0.00040 0.00055 0.01991 14 1PX 0.00469 0.23008 -0.00504 -0.00596 -0.04909 15 1PY -0.39166 -0.00700 0.00011 -0.01400 -0.28465 16 1PZ 0.01634 0.18377 -0.00333 0.00517 -0.03840 17 5 C 1S 0.01524 -0.02677 0.00041 0.00055 0.01989 18 1PX 0.00467 -0.22991 0.00491 -0.00589 -0.04894 19 1PY 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11 1PY 1.07148 12 1PZ 0.99765 13 4 C 1S 1.10788 14 1PX 1.02365 15 1PY 0.99062 16 1PZ 1.01080 17 5 C 1S 1.10788 18 1PX 1.02371 19 1PY 0.99063 20 1PZ 1.01089 21 6 C 1S 1.11364 22 1PX 0.99157 23 1PY 1.07148 24 1PZ 0.99755 25 7 C 1S 1.12549 26 1PX 1.06547 27 1PY 1.12161 28 1PZ 1.05641 29 8 C 1S 1.12548 30 1PX 1.06558 31 1PY 1.12157 32 1PZ 1.05653 33 9 H 1S 0.84757 34 10 H 1S 0.85165 35 11 H 1S 0.85163 36 12 H 1S 0.84756 37 13 H 1S 0.83600 38 14 H 1S 0.83602 39 15 S 1S 1.90423 40 1PX 0.86363 41 1PY 0.75581 42 1PZ 0.79478 43 1D 0 0.22353 44 1D+1 0.19542 45 1D-1 0.07289 46 1D+2 0.02683 47 1D-2 0.01962 48 16 O 1S 1.86910 49 1PX 1.64574 50 1PY 1.57408 51 1PZ 1.47881 52 17 O 1S 1.86927 53 1PX 1.62721 54 1PY 1.57794 55 1PZ 1.50197 56 18 H 1S 0.84159 57 19 H 1S 0.84156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946457 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174423 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132957 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133104 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174235 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835997 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836015 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856727 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567729 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841588 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841555 Mulliken charges: 1 1 C 0.053543 2 C 0.053747 3 C -0.174423 4 C -0.132957 5 C -0.133104 6 C -0.174235 7 C -0.368992 8 C -0.369167 9 H 0.152426 10 H 0.148348 11 H 0.148369 12 H 0.152442 13 H 0.164003 14 H 0.163985 15 S 1.143273 16 O -0.567729 17 O -0.576386 18 H 0.158412 19 H 0.158445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053543 2 C 0.053747 3 C -0.021997 4 C 0.015391 5 C 0.015265 6 C -0.021792 7 C -0.046544 8 C -0.046770 15 S 1.143273 16 O -0.567729 17 O -0.576386 APT charges: 1 1 C 0.053543 2 C 0.053747 3 C -0.174423 4 C -0.132957 5 C -0.133104 6 C -0.174235 7 C -0.368992 8 C -0.369167 9 H 0.152426 10 H 0.148348 11 H 0.148369 12 H 0.152442 13 H 0.164003 14 H 0.163985 15 S 1.143273 16 O -0.567729 17 O -0.576386 18 H 0.158412 19 H 0.158445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053543 2 C 0.053747 3 C -0.021997 4 C 0.015391 5 C 0.015265 6 C -0.021792 7 C -0.046544 8 C -0.046770 15 S 1.143273 16 O -0.567729 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4962 Y= 0.0299 Z= -0.6505 Tot= 2.5797 N-N= 3.206026290469D+02 E-N=-5.697979657122D+02 KE=-3.403487868875D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189042 -0.895382 2 O -1.121862 -0.873058 3 O -1.094147 -1.101098 4 O -1.017181 -1.019968 5 O -0.994650 -1.002784 6 O -0.906932 -0.907957 7 O -0.840113 -0.851645 8 O -0.771722 -0.772041 9 O -0.737627 -0.582191 10 O -0.723755 -0.732247 11 O -0.632516 -0.623084 12 O -0.609733 -0.576159 13 O -0.596709 -0.609222 14 O -0.562325 -0.375241 15 O -0.547341 -0.372365 16 O -0.542491 -0.357018 17 O -0.531746 -0.524287 18 O -0.528217 -0.496880 19 O -0.510535 -0.527122 20 O -0.497531 -0.491150 21 O -0.490889 -0.487275 22 O -0.452403 -0.442529 23 O -0.442903 -0.264096 24 O -0.441916 -0.261695 25 O -0.430907 -0.438703 26 O -0.404430 -0.419053 27 O -0.403322 -0.415583 28 O -0.352843 -0.239522 29 O -0.323806 -0.358086 30 V -0.033125 -0.311497 31 V -0.016111 -0.111599 32 V 0.013976 -0.076658 33 V 0.033614 -0.272538 34 V 0.034334 -0.267731 35 V 0.089802 -0.236003 36 V 0.112315 0.002802 37 V 0.135372 -0.217725 38 V 0.138515 -0.212095 39 V 0.149485 -0.227469 40 V 0.163505 -0.195485 41 V 0.184975 -0.199273 42 V 0.192495 -0.205129 43 V 0.194110 -0.222465 44 V 0.207363 -0.208131 45 V 0.210345 -0.222042 46 V 0.213361 -0.238136 47 V 0.215395 -0.234771 48 V 0.218523 -0.238095 49 V 0.220342 -0.200920 50 V 0.222639 -0.219950 51 V 0.223673 -0.242322 52 V 0.235629 -0.243743 53 V 0.305938 -0.036800 54 V 0.313182 -0.113556 55 V 0.315888 -0.087411 56 V 0.328453 -0.090411 57 V 0.353981 -0.037956 Total kinetic energy from orbitals=-3.403487868875D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.167 0.055 70.632 51.870 -0.056 77.912 This type of calculation cannot be archived. THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 6 minutes 57.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:44:14 2018.