Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7340. 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\xylene exo 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 2.7189 -1.13934 -0.45124 C 1.56585 -1.55526 0.12454 C 0.58476 -0.60656 0.64632 C 0.8853 0.81537 0.5138 C 2.13023 1.19752 -0.14339 C 3.01051 0.27189 -0.59299 H -1.24703 -0.4692 1.78918 H 3.45808 -1.84856 -0.82415 H 1.33742 -2.61444 0.23598 C -0.63138 -1.04467 1.10568 C -0.04311 1.76545 0.85122 H 2.32748 2.26506 -0.24799 H 3.94743 0.55344 -1.0683 H 0.06624 2.80502 0.56498 O -1.45954 1.18667 -0.55365 H -0.86735 1.59226 1.53352 H -0.88923 -2.09592 1.12556 O -3.25493 -0.65147 -0.16772 S -1.98398 -0.16848 -0.60385 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 2.718895 -1.139336 -0.451235 2 6 0 1.565852 -1.555256 0.124542 3 6 0 0.584762 -0.606555 0.646321 4 6 0 0.885299 0.815371 0.513800 5 6 0 2.130232 1.197518 -0.143393 6 6 0 3.010508 0.271892 -0.592986 7 1 0 -1.247028 -0.469195 1.789181 8 1 0 3.458078 -1.848559 -0.824147 9 1 0 1.337420 -2.614443 0.235975 10 6 0 -0.631378 -1.044674 1.105684 11 6 0 -0.043109 1.765448 0.851219 12 1 0 2.327477 2.265060 -0.247986 13 1 0 3.947432 0.553438 -1.068304 14 1 0 0.066237 2.805015 0.564984 15 8 0 -1.459535 1.186669 -0.553649 16 1 0 -0.867345 1.592259 1.533523 17 1 0 -0.889228 -2.095924 1.125557 18 8 0 -3.254930 -0.651466 -0.167718 19 16 0 -1.983980 -0.168482 -0.603848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458253 1.461104 0.000000 4 C 2.848552 2.496907 1.459369 0.000000 5 C 2.429440 2.822779 2.503359 1.458697 0.000000 6 C 1.447997 2.437283 2.862131 2.457002 1.354180 7 H 4.604031 3.444248 2.163435 2.797056 4.233044 8 H 1.090162 2.136950 3.458438 3.937743 3.391930 9 H 2.134636 1.089255 2.183230 3.470623 3.911971 10 C 3.695577 2.459909 1.371845 2.471923 3.770160 11 C 4.214596 3.760836 2.462235 1.370562 2.456666 12 H 3.432846 3.913268 3.476063 2.182153 1.090638 13 H 2.180725 3.397263 3.948806 3.456634 2.138344 14 H 4.860782 4.631932 3.451709 2.152247 2.710336 15 O 4.783311 4.138969 2.972327 2.602990 3.613150 16 H 4.925646 4.220489 2.780382 2.171440 3.457360 17 H 4.052146 2.705877 2.149543 3.463933 4.644796 18 O 6.000415 4.913470 3.925291 4.444949 5.693795 19 S 4.804465 3.880077 2.890202 3.232625 4.359440 6 7 8 9 10 6 C 0.000000 7 H 4.934627 0.000000 8 H 2.179465 5.556091 0.000000 9 H 3.437634 3.700528 2.491511 0.000000 10 C 4.228730 1.085066 4.592835 2.663970 0.000000 11 C 3.693374 2.706072 5.303415 4.633339 2.882290 12 H 2.135012 4.939968 4.304890 5.002397 4.641291 13 H 1.087668 6.016096 2.463467 4.306829 5.314667 14 H 4.052942 3.734136 5.923683 5.576260 3.949573 15 O 4.562855 2.876786 5.785214 4.784863 2.901400 16 H 4.615534 2.111661 6.008920 4.923511 2.681817 17 H 4.875232 1.792949 4.770912 2.453198 1.082593 18 O 6.347374 2.809688 6.850431 5.010581 2.942650 19 S 5.013877 2.521927 5.699753 4.209480 2.349414 11 12 13 14 15 11 C 0.000000 12 H 2.660365 0.000000 13 H 4.591073 2.495361 0.000000 14 H 1.083783 2.462860 4.775029 0.000000 15 O 2.077234 3.949407 5.468194 2.489651 0.000000 16 H 1.083927 3.719318 5.570523 1.811193 2.207143 17 H 3.962496 5.590348 5.935101 5.024575 3.731005 18 O 4.146746 6.298876 7.357776 4.849151 2.598293 19 S 3.102303 4.963610 5.993208 3.796214 1.453959 16 17 18 19 16 H 0.000000 17 H 3.710742 0.000000 18 O 3.691759 3.058687 0.000000 19 S 2.985873 2.811469 1.427864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112662 0.6908355 0.5919287 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137966934072 -2.153033013337 -0.852710571573 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.959031444631 -2.939007906527 0.235350272042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.105040032918 -1.146222834532 1.221369683933 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.672972655718 1.540827886697 0.970941287077 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 4.025555079509 2.262981059201 -0.270973499373 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.689035640861 0.513801417723 -1.120581140635 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.356541400040 -0.886650052919 3.381062092162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.534820366157 -3.493270250481 -1.557412123239 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.527357524644 -4.940581260040 0.445928124208 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 C10 Shell 10 SP 6 bf 28 - 31 -1.193131506329 -1.974147758146 2.089439949514 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 C11 Shell 11 SP 6 bf 32 - 35 -0.081464203863 3.336213221851 1.608570789109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.398294110590 4.280343074554 -0.468625624790 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 7.459565408189 1.045846251532 -2.018801986666 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 0.125169789864 5.300710148636 1.067665029462 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 O15 Shell 15 SP 6 bf 39 - 42 -2.758121431361 2.242479420385 -1.046244983746 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 H16 Shell 16 S 6 bf 43 - 43 -1.639044512728 3.008933442622 2.897938488481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.680397389694 -3.960722355342 2.126994476952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 -6.150926281713 -1.231092324886 -0.316941087555 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S19 Shell 19 SPD 6 bf 49 - 57 -3.749178853122 -0.318384838321 -1.141107345891 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3136937707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372777001445E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02281 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22269 0.23447 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29449 0.29984 0.33105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99242 1 1 C 1S 0.00814 0.29036 -0.16797 0.37551 -0.14890 2 1PX -0.00531 -0.08267 0.03736 -0.01596 0.09561 3 1PY 0.00229 0.06402 -0.03372 0.06206 0.10136 4 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02042 0.31349 -0.15239 0.15302 -0.36896 6 1PX -0.01010 0.00932 -0.02579 0.16205 0.04617 7 1PY 0.00877 0.11233 -0.04615 0.01503 -0.01341 8 1PZ 0.00328 -0.00476 0.01081 -0.07969 -0.02225 9 3 C 1S 0.06744 0.38691 -0.10614 -0.27091 -0.31983 10 1PX -0.02933 0.04237 -0.05035 0.15111 0.04392 11 1PY 0.00787 0.04436 0.00586 -0.07189 0.19086 12 1PZ -0.00164 -0.03435 0.01767 -0.06426 -0.00616 13 4 C 1S 0.04700 0.38663 -0.09391 -0.29621 0.27741 14 1PX -0.02074 0.01401 -0.05371 0.17129 0.05057 15 1PY -0.01160 -0.05882 0.02787 -0.02848 0.20614 16 1PZ 0.00198 -0.02346 0.01598 -0.07353 -0.03551 17 5 C 1S 0.01233 0.31329 -0.14645 0.12575 0.39195 18 1PX -0.00714 -0.03503 -0.00818 0.14049 -0.02506 19 1PY -0.00487 -0.10195 0.05338 -0.09069 0.00507 20 1PZ 0.00258 0.01688 0.00182 -0.06992 0.01298 21 6 C 1S 0.00691 0.28444 -0.16346 0.35598 0.19455 22 1PX -0.00475 -0.10051 0.04690 -0.03777 -0.05235 23 1PY -0.00079 -0.01984 0.01454 -0.06051 0.13276 24 1PZ 0.00206 0.05061 -0.02435 0.01931 0.02719 25 7 H 1S 0.05517 0.06383 -0.00562 -0.13606 -0.09488 26 8 H 1S 0.00148 0.08375 -0.05256 0.14490 -0.06085 27 9 H 1S 0.00777 0.09558 -0.04693 0.04019 -0.16973 28 10 C 1S 0.09240 0.17711 -0.02942 -0.29951 -0.30793 29 1PX -0.01508 0.09343 -0.01918 -0.07318 -0.10423 30 1PY 0.02789 0.04500 0.00927 -0.06396 0.01428 31 1PZ -0.02719 -0.03524 0.00460 0.01835 0.03989 32 11 C 1S 0.03902 0.20252 0.00418 -0.35198 0.29780 33 1PX -0.00705 0.05691 -0.03672 -0.04907 0.08985 34 1PY -0.02376 -0.08027 0.00044 0.08842 -0.01649 35 1PZ -0.00397 -0.02789 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09743 -0.04404 0.02715 0.18069 37 13 H 1S 0.00115 0.08085 -0.05039 0.13529 0.07828 38 14 H 1S 0.00918 0.06776 0.00090 -0.12346 0.14048 39 15 O 1S 0.40295 0.17251 0.59208 0.15130 0.03334 40 1PX -0.10518 0.01915 -0.04833 -0.06494 0.01667 41 1PY -0.21445 -0.04584 -0.17579 -0.05215 0.01447 42 1PZ 0.01628 0.01602 -0.00728 -0.04667 0.01551 43 16 H 1S 0.03050 0.07832 0.01717 -0.15477 0.09021 44 17 H 1S 0.03369 0.05443 -0.01883 -0.10068 -0.13833 45 18 O 1S 0.47662 -0.24413 -0.49687 -0.03441 0.04952 46 1PX 0.23622 -0.07414 -0.13651 -0.01029 0.00386 47 1PY 0.11715 -0.02570 -0.02516 0.01212 0.00986 48 1PZ -0.06829 0.03243 0.05102 -0.00946 -0.00912 49 19 S 1S 0.62412 -0.03475 0.04127 0.03669 -0.00785 50 1PX -0.15330 0.15562 0.28704 -0.00746 -0.03908 51 1PY 0.12460 0.09552 0.32016 0.08974 0.01911 52 1PZ 0.11734 -0.01002 -0.05759 -0.04699 -0.01496 53 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 54 1D+1 -0.02964 0.01633 0.02716 -0.00320 -0.00484 55 1D-1 -0.01112 0.00666 0.01365 0.00007 0.00207 56 1D+2 0.00544 -0.02481 -0.07261 -0.01774 0.00298 57 1D-2 0.07480 -0.00616 0.00815 0.01073 0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30819 0.26570 0.10564 0.14531 -0.19183 2 1PX -0.08553 0.18383 0.14758 0.00133 -0.05213 3 1PY -0.16065 0.08748 0.17027 -0.11662 0.12766 4 1PZ 0.04253 -0.09418 -0.07207 -0.00367 0.02524 5 2 C 1S 0.26831 -0.20912 -0.29716 -0.04852 0.12733 6 1PX 0.17808 0.11893 0.02565 0.16414 -0.19346 7 1PY -0.03349 -0.05225 0.20078 -0.04622 0.03839 8 1PZ -0.08748 -0.06513 -0.00816 -0.09057 0.09394 9 3 C 1S -0.15311 -0.16651 0.20021 -0.16261 0.13021 10 1PX 0.14887 -0.23834 0.02310 -0.05172 0.10689 11 1PY 0.04242 -0.03098 0.31810 0.09719 -0.10797 12 1PZ -0.06094 0.10574 0.00151 0.00070 -0.07645 13 4 C 1S 0.10515 -0.20159 0.22717 0.13972 -0.15590 14 1PX -0.14445 -0.18321 -0.10333 0.08933 -0.12491 15 1PY 0.13546 0.11243 -0.28259 0.08306 -0.06008 16 1PZ 0.06296 0.08344 0.06117 -0.03752 0.06837 17 5 C 1S -0.29639 -0.17196 -0.28254 0.08112 -0.10918 18 1PX -0.14320 0.15739 -0.06830 -0.15523 0.19437 19 1PY 0.05001 -0.02310 -0.18795 0.05890 -0.06535 20 1PZ 0.07047 -0.08488 0.03768 0.08274 -0.10098 21 6 C 1S -0.25333 0.30972 0.09787 -0.16770 0.18880 22 1PX 0.03512 0.12682 0.06214 -0.05782 0.07496 23 1PY -0.20857 -0.13692 -0.22855 -0.06894 0.10501 24 1PZ -0.01928 -0.06665 -0.03097 0.02951 -0.03904 25 7 H 1S -0.12879 0.21036 -0.07591 0.10789 -0.17721 26 8 H 1S 0.15554 0.17753 0.05648 0.11262 -0.16636 27 9 H 1S 0.11188 -0.08053 -0.25495 -0.02133 0.06555 28 10 C 1S -0.32727 0.32722 -0.16772 0.10094 -0.24098 29 1PX -0.03951 -0.09162 0.07825 -0.16426 0.11449 30 1PY 0.00041 0.01056 0.15468 0.00900 0.03073 31 1PZ 0.01143 0.05289 -0.03181 0.01548 -0.11699 32 11 C 1S 0.37828 0.26295 -0.15399 -0.11623 0.20966 33 1PX 0.01653 -0.09880 0.03101 0.14309 -0.11437 34 1PY 0.00059 0.04043 -0.18319 -0.06406 0.09306 35 1PZ -0.00077 0.05379 0.00326 -0.01965 0.09791 36 12 H 1S -0.12272 -0.06707 -0.24894 0.04962 -0.06185 37 13 H 1S -0.12187 0.19841 0.04964 -0.12419 0.15283 38 14 H 1S 0.17369 0.12865 -0.17569 -0.08329 0.13069 39 15 O 1S 0.05047 -0.04613 -0.03683 -0.41157 -0.30326 40 1PX 0.03128 0.04680 -0.00926 -0.08627 -0.05591 41 1PY 0.03601 0.02007 -0.03598 -0.24667 -0.16198 42 1PZ 0.03227 0.06668 -0.02043 -0.03969 0.01664 43 16 H 1S 0.16106 0.18873 -0.07487 -0.11650 0.17113 44 17 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15044 45 18 O 1S 0.06760 -0.04538 0.00967 -0.41225 -0.29625 46 1PX -0.00663 0.01563 -0.00515 0.19173 0.15639 47 1PY 0.00846 -0.01254 0.00733 0.05168 0.06853 48 1PZ -0.00955 0.02527 -0.01154 -0.04639 -0.07745 49 19 S 1S -0.03712 0.01415 0.00808 0.41406 0.31680 50 1PX -0.04394 0.04523 -0.00494 0.07478 0.00700 51 1PY 0.01862 -0.04692 0.01635 -0.03749 -0.00530 52 1PZ -0.01785 0.06675 -0.02188 0.00012 -0.04344 53 1D 0 -0.00342 0.01118 -0.00360 0.00860 -0.00013 54 1D+1 -0.00511 0.00716 -0.00103 0.00660 0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 56 1D+2 0.00530 0.00478 0.00183 -0.00833 0.00242 57 1D-2 0.00601 -0.00886 0.00419 -0.00765 -0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56142 -0.54490 1 1 C 1S 0.03267 -0.03112 0.18268 0.00424 -0.02843 2 1PX 0.27514 -0.12691 0.11003 0.00962 0.16877 3 1PY -0.18973 -0.27661 -0.12775 0.00345 -0.10030 4 1PZ -0.14157 0.06503 -0.05649 -0.09729 -0.02878 5 2 C 1S 0.00754 0.07970 -0.17719 -0.00423 0.00148 6 1PX -0.12525 0.20477 0.06588 -0.09699 -0.06529 7 1PY -0.25011 -0.18297 0.20865 0.02365 -0.07565 8 1PZ 0.05740 -0.09878 -0.03371 -0.08249 0.11022 9 3 C 1S 0.10299 -0.02736 0.21075 0.00369 0.03506 10 1PX -0.15021 -0.07590 -0.14924 -0.06062 0.17214 11 1PY -0.07306 0.27012 -0.03602 -0.01855 0.08703 12 1PZ 0.06405 0.05655 0.06071 -0.23553 0.05476 13 4 C 1S 0.09593 -0.01551 -0.21242 -0.01713 0.06752 14 1PX -0.11855 -0.18828 0.11582 -0.07683 0.14012 15 1PY 0.14139 -0.20252 -0.13188 -0.00397 -0.14843 16 1PZ 0.05578 0.10832 -0.04905 -0.23939 0.02330 17 5 C 1S 0.00203 0.07564 0.17456 0.00556 0.01397 18 1PX -0.00482 0.25129 0.03359 -0.08454 -0.05714 19 1PY 0.27968 0.06215 0.22379 0.04676 0.00807 20 1PZ 0.00072 -0.12404 -0.01627 -0.08623 0.08600 21 6 C 1S 0.04185 -0.02305 -0.19246 -0.01156 -0.01718 22 1PX 0.32493 -0.00229 -0.13975 0.00305 0.14019 23 1PY 0.04239 0.31658 -0.03665 -0.02909 0.02800 24 1PZ -0.16630 0.00451 0.07110 -0.09382 -0.02204 25 7 H 1S -0.18727 0.13680 -0.10478 -0.11326 0.08596 26 8 H 1S 0.25359 0.03098 0.21565 0.02954 0.12404 27 9 H 1S 0.17877 0.11331 -0.24416 -0.01014 0.07233 28 10 C 1S -0.07090 -0.06155 -0.02581 -0.06323 -0.01140 29 1PX 0.25876 -0.06943 0.28160 -0.06733 -0.09001 30 1PY 0.00766 0.30591 0.17541 -0.00301 -0.04042 31 1PZ -0.12400 0.06830 -0.11839 -0.26231 0.15585 32 11 C 1S -0.05901 -0.05717 0.02326 -0.05256 -0.03547 33 1PX 0.23430 -0.18030 -0.20861 -0.08216 -0.12976 34 1PY -0.11896 -0.26784 0.27713 -0.01643 0.03420 35 1PZ -0.09856 0.13151 0.08003 -0.24783 0.06099 36 12 H 1S 0.17837 0.10809 0.25047 0.03096 -0.00006 37 13 H 1S 0.25659 0.03840 -0.20742 0.01934 0.09031 38 14 H 1S -0.06890 -0.22921 0.17238 0.00512 -0.01024 39 15 O 1S -0.01701 -0.02839 -0.01979 0.12523 0.22149 40 1PX -0.02628 0.04998 -0.03849 0.42064 -0.07963 41 1PY -0.04985 -0.03392 0.02360 0.08999 0.47054 42 1PZ -0.11514 0.14722 0.01710 0.27908 0.06408 43 16 H 1S -0.18784 0.15698 0.12320 -0.08739 0.08481 44 17 H 1S -0.07757 -0.20234 -0.17717 -0.01966 0.04165 45 18 O 1S 0.03604 0.03207 -0.02093 -0.06389 -0.31557 46 1PX -0.04663 -0.01051 0.00261 0.27889 0.38457 47 1PY 0.00605 -0.00713 0.03694 -0.20118 0.17814 48 1PZ -0.05932 0.09079 -0.04089 0.17344 -0.19074 49 19 S 1S 0.00358 -0.03349 0.02015 0.07743 -0.01223 50 1PX -0.01562 0.05022 -0.02917 0.20596 -0.31423 51 1PY 0.03581 0.00318 0.01823 -0.30826 -0.12410 52 1PZ -0.10651 0.12521 -0.02454 0.27345 0.02412 53 1D 0 -0.01297 0.00985 -0.00220 0.01956 0.00896 54 1D+1 -0.00109 0.00386 0.00298 -0.01031 -0.02040 55 1D-1 -0.00619 0.01343 0.00594 0.00221 -0.00247 56 1D+2 -0.00131 0.00340 0.00631 0.03317 0.04821 57 1D-2 0.00734 0.00049 -0.00743 0.03788 -0.02837 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 1 1 C 1S -0.02334 0.02694 0.03767 -0.05879 0.00801 2 1PX 0.20328 -0.22856 -0.12260 -0.10163 0.11266 3 1PY 0.01508 0.07467 0.17675 -0.02853 0.30334 4 1PZ -0.07577 0.13368 0.05224 0.03700 0.10517 5 2 C 1S 0.02202 0.06663 0.00113 0.05271 0.06195 6 1PX -0.19083 0.11497 0.05737 0.08164 -0.08311 7 1PY -0.00765 0.43539 -0.00560 -0.11331 -0.10035 8 1PZ 0.12528 -0.02576 -0.03871 -0.04610 0.21010 9 3 C 1S 0.02193 0.05036 -0.03272 0.02935 -0.03619 10 1PX 0.19963 0.19956 -0.21618 -0.09604 0.00941 11 1PY -0.03152 -0.01126 -0.16552 0.11216 -0.15915 12 1PZ -0.06468 -0.05145 0.09511 0.05438 0.16824 13 4 C 1S 0.02518 -0.03888 -0.03184 -0.00672 -0.05853 14 1PX 0.20694 -0.13889 -0.14190 0.08171 0.13449 15 1PY -0.06162 0.03751 0.26097 -0.05169 0.17115 16 1PZ -0.04436 0.09126 0.04462 -0.11525 0.11275 17 5 C 1S 0.02207 -0.06570 -0.00337 -0.07175 0.04169 18 1PX -0.15994 0.05971 0.04465 -0.07648 -0.06094 19 1PY 0.09055 0.44768 -0.00641 -0.10644 0.13160 20 1PZ 0.11894 -0.02123 -0.03993 -0.00669 0.19126 21 6 C 1S -0.02299 -0.03170 0.03745 0.05232 0.02151 22 1PX 0.17142 0.28863 -0.16333 0.09451 0.01684 23 1PY -0.10713 -0.03474 -0.10608 0.05677 -0.30625 24 1PZ -0.05839 -0.13637 0.06928 -0.07937 0.14965 25 7 H 1S 0.08128 0.12172 -0.09449 0.22136 0.17231 26 8 H 1S 0.10261 -0.16871 -0.14374 -0.08180 -0.11744 27 9 H 1S 0.05592 -0.28765 -0.01050 0.08338 0.13059 28 10 C 1S -0.04933 0.01751 0.00554 0.03640 -0.03573 29 1PX -0.14355 -0.15058 0.23130 -0.02175 0.04193 30 1PY 0.00253 0.00553 0.08216 0.42864 0.35503 31 1PZ 0.06620 0.12168 -0.08438 0.12036 0.14604 32 11 C 1S -0.02903 -0.02077 -0.01272 -0.02966 -0.03304 33 1PX -0.12123 0.11878 0.16008 0.17491 -0.02587 34 1PY 0.07105 -0.04009 -0.19344 0.42929 -0.11918 35 1PZ 0.10524 -0.05699 -0.09975 -0.26517 0.13854 36 12 H 1S 0.04862 0.29750 -0.00161 -0.11611 0.09889 37 13 H 1S 0.09392 0.19813 -0.12685 0.12676 -0.08608 38 14 H 1S 0.00414 -0.01015 -0.11670 0.35517 -0.13448 39 15 O 1S -0.16426 0.02511 0.01461 -0.00388 0.05782 40 1PX -0.19835 -0.01111 -0.20886 -0.02452 0.17623 41 1PY -0.20135 0.03693 0.17299 0.03484 -0.02617 42 1PZ 0.33183 -0.03076 0.28031 -0.05395 -0.05884 43 16 H 1S 0.11028 -0.09504 -0.11400 -0.27058 0.09127 44 17 H 1S -0.00222 0.02404 -0.09924 -0.26708 -0.26896 45 18 O 1S 0.08848 -0.02425 -0.14027 -0.00535 0.01097 46 1PX -0.13316 0.03736 0.13276 0.00410 0.10341 47 1PY 0.13600 0.01145 0.36541 0.06534 -0.26194 48 1PZ 0.40516 0.00900 0.15478 0.07345 -0.04530 49 19 S 1S -0.08462 -0.01280 -0.09970 -0.00946 0.04059 50 1PX 0.06120 -0.02729 -0.21437 -0.00946 0.10205 51 1PY 0.22042 -0.00729 0.14107 0.03348 -0.15825 52 1PZ 0.34492 0.01229 0.26325 0.04920 -0.03991 53 1D 0 0.02522 0.00339 0.01996 0.01326 -0.00744 54 1D+1 -0.00745 -0.00590 -0.02289 -0.00840 0.00146 55 1D-1 0.03561 -0.00642 0.02978 -0.00828 -0.01527 56 1D+2 -0.04111 0.00033 0.02531 0.00630 -0.00610 57 1D-2 -0.03925 -0.00126 -0.06338 -0.01596 0.05730 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43621 -0.42762 1 1 C 1S 0.00770 -0.02965 0.00486 0.01691 -0.00622 2 1PX 0.10788 -0.27346 -0.08991 0.02532 -0.01675 3 1PY -0.15894 0.03994 0.02183 0.30214 -0.04350 4 1PZ 0.29490 0.12305 -0.25731 0.06164 0.02577 5 2 C 1S -0.04256 -0.00914 0.00407 -0.02364 0.00199 6 1PX 0.21457 0.27121 -0.14803 0.06154 0.02134 7 1PY 0.06249 -0.09358 -0.01142 -0.31830 0.04199 8 1PZ 0.22200 -0.18795 -0.20582 0.01898 -0.00899 9 3 C 1S 0.03790 -0.05385 0.01220 0.00547 -0.01500 10 1PX 0.07129 -0.27061 -0.02488 -0.03332 -0.02917 11 1PY 0.00986 0.07294 0.01603 0.36163 -0.06494 12 1PZ 0.21219 0.05701 -0.09293 0.02030 -0.01194 13 4 C 1S 0.01853 0.06403 0.00562 0.01660 -0.00821 14 1PX 0.05921 0.29423 -0.00151 -0.14388 0.08601 15 1PY 0.00129 -0.02048 0.00607 -0.33081 0.04524 16 1PZ 0.28382 -0.05594 0.14437 0.07575 -0.03828 17 5 C 1S -0.03160 0.00256 -0.00446 -0.01519 0.01769 18 1PX 0.24014 -0.26186 0.01340 0.13250 -0.06622 19 1PY -0.11452 0.01790 0.01553 0.26988 -0.04054 20 1PZ 0.21763 0.21423 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0.92934 12 1PZ 0.87189 13 4 C 1S 1.08698 14 1PX 0.99506 15 1PY 0.97833 16 1PZ 1.08225 17 5 C 1S 1.10996 18 1PX 0.96135 19 1PY 1.05513 20 1PZ 0.94332 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98728 24 1PZ 1.06150 25 7 H 1S 0.82143 26 8 H 1S 0.85873 27 9 H 1S 0.83942 28 10 C 1S 1.12853 29 1PX 1.08294 30 1PY 1.17443 31 1PZ 1.15754 32 11 C 1S 1.13750 33 1PX 0.96644 34 1PY 1.06763 35 1PZ 0.91754 36 12 H 1S 0.85668 37 13 H 1S 0.84552 38 14 H 1S 0.85224 39 15 O 1S 1.88483 40 1PX 1.62247 41 1PY 1.50548 42 1PZ 1.62598 43 16 H 1S 0.85241 44 17 H 1S 0.82332 45 18 O 1S 1.87490 46 1PX 1.49501 47 1PY 1.62542 48 1PZ 1.63780 49 19 S 1S 1.88049 50 1PX 0.80206 51 1PY 0.82764 52 1PZ 0.81834 53 1D 0 0.07277 54 1D+1 0.05371 55 1D-1 0.04770 56 1D+2 0.09634 57 1D-2 0.20284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142622 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069760 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839416 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543448 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089100 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856683 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845516 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852241 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638766 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852414 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823317 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633121 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.801881 Mulliken charges: 1 1 C -0.055106 2 C -0.259793 3 C 0.204502 4 C -0.142622 5 C -0.069760 6 C -0.221157 7 H 0.178566 8 H 0.141270 9 H 0.160584 10 C -0.543448 11 C -0.089100 12 H 0.143317 13 H 0.154484 14 H 0.147759 15 O -0.638766 16 H 0.147586 17 H 0.176683 18 O -0.633121 19 S 1.198119 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086164 2 C -0.099208 3 C 0.204502 4 C -0.142622 5 C 0.073558 6 C -0.066673 10 C -0.188198 11 C 0.206245 15 O -0.638766 18 O -0.633121 19 S 1.198119 APT charges: 1 1 C -0.055106 2 C -0.259793 3 C 0.204502 4 C -0.142622 5 C -0.069760 6 C -0.221157 7 H 0.178566 8 H 0.141270 9 H 0.160584 10 C -0.543448 11 C -0.089100 12 H 0.143317 13 H 0.154484 14 H 0.147759 15 O -0.638766 16 H 0.147586 17 H 0.176683 18 O -0.633121 19 S 1.198119 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086164 2 C -0.099208 3 C 0.204502 4 C -0.142622 5 C 0.073558 6 C -0.066673 10 C -0.188198 11 C 0.206245 15 O -0.638766 18 O -0.633121 19 S 1.198119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8191 Y= 0.5592 Z= -0.3809 Tot= 2.8992 N-N= 3.373136937707D+02 E-N=-6.031443164944D+02 KE=-3.430466518614D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168743 -0.903611 2 O -1.101672 -1.079807 3 O -1.080573 -0.893108 4 O -1.018443 -1.014053 5 O -0.992421 -1.003329 6 O -0.905672 -0.908847 7 O -0.848900 -0.859796 8 O -0.775889 -0.777236 9 O -0.747682 -0.660387 10 O -0.716780 -0.679434 11 O -0.636852 -0.621372 12 O -0.613528 -0.578994 13 O -0.593747 -0.609626 14 O -0.561417 -0.453651 15 O -0.544903 -0.420708 16 O -0.540179 -0.425785 17 O -0.531510 -0.525532 18 O -0.518624 -0.427128 19 O -0.513108 -0.530784 20 O -0.496813 -0.469542 21 O -0.481658 -0.445767 22 O -0.457800 -0.442627 23 O -0.443686 -0.332527 24 O -0.436209 -0.436601 25 O -0.427624 -0.277581 26 O -0.401406 -0.384047 27 O -0.380382 -0.366196 28 O -0.343883 -0.288677 29 O -0.312830 -0.335578 30 V -0.038808 -0.289062 31 V -0.013141 -0.177939 32 V 0.022809 -0.163497 33 V 0.030638 -0.239029 34 V 0.040735 -0.195716 35 V 0.088666 -0.205766 36 V 0.100908 -0.068994 37 V 0.138652 -0.214487 38 V 0.140123 -0.210250 39 V 0.156077 -0.225785 40 V 0.165499 -0.197084 41 V 0.179592 -0.216233 42 V 0.185509 -0.207818 43 V 0.189867 -0.214371 44 V 0.203156 -0.217387 45 V 0.205692 -0.239008 46 V 0.209846 -0.244601 47 V 0.210878 -0.255858 48 V 0.212369 -0.238423 49 V 0.219703 -0.221973 50 V 0.221237 -0.212578 51 V 0.222694 -0.224487 52 V 0.234467 -0.256056 53 V 0.279195 -0.063803 54 V 0.288600 -0.119636 55 V 0.294492 -0.095722 56 V 0.299838 -0.102748 57 V 0.331045 -0.035808 Total kinetic energy from orbitals=-3.430466518614D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.258 14.942 106.605 -18.811 -1.833 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000424 -0.000001225 0.000000304 2 6 0.000001322 -0.000001864 -0.000001590 3 6 -0.000009955 -0.000001563 -0.000005627 4 6 -0.000006692 0.000013584 0.000007801 5 6 0.000002469 -0.000001442 -0.000003051 6 6 -0.000001656 0.000002952 0.000000627 7 1 -0.000004189 -0.000000883 -0.000006373 8 1 -0.000000046 -0.000000028 0.000000022 9 1 0.000000021 0.000000378 0.000000109 10 6 0.000000725 0.000003592 -0.000002177 11 6 0.000001932 -0.000000506 0.000001966 12 1 0.000000035 0.000000099 -0.000000042 13 1 0.000000203 0.000000008 0.000000008 14 1 0.000000938 -0.000002992 -0.000003938 15 8 0.000004506 -0.000013262 0.000001836 16 1 0.000003473 -0.000000390 -0.000000664 17 1 -0.000006463 0.000005678 -0.000007389 18 8 0.000003102 -0.000000557 -0.000000087 19 16 0.000010699 -0.000001577 0.000018267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018267 RMS 0.000004910 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 0.2694 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 2.766790 -1.136999 -0.432296 2 6 0 1.612465 -1.553211 0.144035 3 6 0 0.632482 -0.604161 0.661478 4 6 0 0.931570 0.813300 0.528727 5 6 0 2.174974 1.198202 -0.124493 6 6 0 3.057698 0.272470 -0.573746 7 1 0 -1.197433 -0.471095 1.810968 8 1 0 3.505447 -1.847213 -0.804524 9 1 0 1.384720 -2.612426 0.255731 10 6 0 -0.594419 -1.039530 1.109691 11 6 0 -0.011940 1.761037 0.853911 12 1 0 2.372342 2.265692 -0.228723 13 1 0 3.994727 0.555863 -1.047593 14 1 0 0.093173 2.798839 0.558116 15 8 0 -1.399553 1.190713 -0.522832 16 1 0 -0.818553 1.591296 1.559119 17 1 0 -0.849266 -2.091700 1.130106 18 8 0 -3.206353 -0.647545 -0.148441 19 16 0 -1.930307 -0.169271 -0.579544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355676 0.000000 3 C 2.456732 1.459045 0.000000 4 C 2.845218 2.492385 1.454741 0.000000 5 C 2.428611 2.821135 2.499109 1.456331 0.000000 6 C 1.446111 2.436600 2.859359 2.455272 1.355732 7 H 4.603338 3.441681 2.165091 2.797582 4.231511 8 H 1.090216 2.137658 3.456627 3.934556 3.392220 9 H 2.135505 1.089164 2.182572 3.466333 3.910237 10 C 3.699318 2.463067 1.376854 2.469644 3.768314 11 C 4.215955 3.758571 2.458957 1.376285 2.461026 12 H 3.431521 3.911571 3.472122 2.181513 1.090575 13 H 2.179954 3.397550 3.946045 3.454561 2.139209 14 H 4.860038 4.628181 3.447021 2.155491 2.713280 15 O 4.773348 4.128691 2.958602 2.585024 3.596661 16 H 4.925851 4.219032 2.780520 2.174836 3.456916 17 H 4.053199 2.705998 2.151270 3.460066 4.641498 18 O 5.999881 4.911902 3.923583 4.440160 5.689115 19 S 4.798010 3.871705 2.880478 3.222429 4.350906 6 7 8 9 10 6 C 0.000000 7 H 4.934155 0.000000 8 H 2.178714 5.554419 0.000000 9 H 3.436497 3.697509 2.491420 0.000000 10 C 4.230043 1.085603 4.596245 2.668378 0.000000 11 C 3.698204 2.702547 5.304892 4.629865 2.871912 12 H 2.135811 4.938991 4.304819 5.000613 4.638698 13 H 1.087597 6.015359 2.464397 4.306837 5.315959 14 H 4.056114 3.731993 5.923361 5.571474 3.938286 15 O 4.551136 2.872121 5.776449 4.777258 2.878777 16 H 4.616679 2.111974 6.008920 4.921839 2.678333 17 H 4.874093 1.791970 4.771383 2.454869 1.082786 18 O 6.345521 2.811792 6.849664 5.010195 2.925534 19 S 5.007530 2.518482 5.693288 4.201916 2.322814 11 12 13 14 15 11 C 0.000000 12 H 2.666753 0.000000 13 H 4.595818 2.495235 0.000000 14 H 1.084241 2.469407 4.778218 0.000000 15 O 2.036213 3.933099 5.456800 2.445966 0.000000 16 H 1.084783 3.719274 5.570882 1.814225 2.198306 17 H 3.952339 5.586774 5.934327 5.013257 3.716081 18 O 4.124348 6.294063 7.356101 4.823241 2.604589 19 S 3.075876 4.956300 5.987564 3.768079 1.460983 16 17 18 19 16 H 0.000000 17 H 3.708026 0.000000 18 O 3.691850 3.045673 0.000000 19 S 2.984874 2.790571 1.429296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252679 0.6934778 0.5933382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6670510442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.089562 0.001995 0.034233 Rot= 1.000000 0.000041 0.000020 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392477338420E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159624 0.000280198 0.000022982 2 6 -0.000265798 0.000148994 0.000258599 3 6 0.000436695 0.000339949 -0.000533943 4 6 0.000231363 -0.000738391 -0.000493502 5 6 -0.000479287 -0.000003624 0.000208893 6 6 0.000013603 -0.000250292 0.000088557 7 1 0.000113050 -0.000117367 0.000036839 8 1 -0.000005282 0.000003280 0.000008814 9 1 -0.000003913 0.000009335 0.000010181 10 6 -0.001701749 0.000537494 -0.001640077 11 6 -0.002607922 -0.000547985 -0.001914090 12 1 -0.000025685 -0.000005580 0.000005947 13 1 -0.000005672 0.000011885 0.000018358 14 1 -0.000152892 -0.000077733 -0.000178035 15 8 0.002297546 0.001027213 0.002081416 16 1 0.000190552 0.000057254 0.000052640 17 1 -0.000053230 0.000025532 -0.000094173 18 8 0.000131452 0.000377810 0.000183464 19 16 0.001727545 -0.001077971 0.001877132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607922 RMS 0.000809561 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 = 0.000003621 at pt 43 Maximum DWI gradient std dev = 0.070420415 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.26925 # 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 2.767366 -1.135576 -0.431892 2 6 0 1.611391 -1.552078 0.145477 3 6 0 0.633587 -0.602442 0.658297 4 6 0 0.931254 0.809555 0.525552 5 6 0 2.172311 1.197722 -0.123328 6 6 0 3.057555 0.271482 -0.572948 7 1 0 -1.193132 -0.475056 1.817373 8 1 0 3.504953 -1.847173 -0.803765 9 1 0 1.384246 -2.611334 0.256903 10 6 0 -0.605363 -1.034964 1.096112 11 6 0 -0.029322 1.755425 0.838284 12 1 0 2.370024 2.265057 -0.227641 13 1 0 3.994299 0.557083 -1.045873 14 1 0 0.075276 2.792025 0.536304 15 8 0 -1.386638 1.195184 -0.510420 16 1 0 -0.814898 1.590711 1.568958 17 1 0 -0.855240 -2.088496 1.119145 18 8 0 -3.205760 -0.645497 -0.147358 19 16 0 -1.924871 -0.171586 -0.574006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357611 0.000000 3 C 2.454742 1.456328 0.000000 4 C 2.841046 2.486836 1.449125 0.000000 5 C 2.427670 2.819271 2.493832 1.453252 0.000000 6 C 1.443578 2.435754 2.855754 2.453035 1.357842 7 H 4.602285 3.438104 2.167161 2.798579 4.229742 8 H 1.090273 2.138626 3.454233 3.930549 3.392686 9 H 2.136662 1.089052 2.181800 3.461193 3.908265 10 C 3.704082 2.466802 1.383385 2.467586 3.766616 11 C 4.218139 3.756527 2.455887 1.383900 2.466358 12 H 3.429855 3.909637 3.467369 2.180790 1.090493 13 H 2.178860 3.397959 3.942471 3.451864 2.140362 14 H 4.859095 4.624243 3.442238 2.159399 2.715598 15 O 4.763860 4.118959 2.945958 2.567990 3.579939 16 H 4.926322 4.217854 2.781605 2.178978 3.455674 17 H 4.054263 2.705557 2.153449 3.455809 4.637783 18 O 5.999948 4.910457 3.923203 4.436764 5.685217 19 S 4.792344 3.863750 2.872267 3.213894 4.343388 6 7 8 9 10 6 C 0.000000 7 H 4.933487 0.000000 8 H 2.177646 5.552033 0.000000 9 H 3.435003 3.693457 2.491256 0.000000 10 C 4.231966 1.085903 4.600426 2.673529 0.000000 11 C 3.704386 2.699651 5.307179 4.626528 2.860868 12 H 2.136885 4.938257 4.304698 4.998573 4.636312 13 H 1.087527 6.014393 2.465466 4.306793 5.317857 14 H 4.059257 3.731463 5.922891 5.566665 3.927149 15 O 4.539602 2.871545 5.767985 4.770342 2.857428 16 H 4.617793 2.114749 6.009157 4.920864 2.676127 17 H 4.872642 1.790218 4.771489 2.456037 1.083005 18 O 6.344375 2.817782 6.848983 5.009600 2.908603 19 S 5.002087 2.519173 5.687124 4.194405 2.296915 11 12 13 14 15 11 C 0.000000 12 H 2.674469 0.000000 13 H 4.601695 2.494985 0.000000 14 H 1.084746 2.475313 4.780899 0.000000 15 O 1.993785 3.916261 5.445031 2.404730 0.000000 16 H 1.085423 3.718365 5.570826 1.817124 2.192519 17 H 3.941669 5.582973 5.933331 5.002505 3.704109 18 O 4.101911 6.290242 7.354888 4.800954 2.613260 19 S 3.049760 4.950083 5.982490 3.743844 1.470305 16 17 18 19 16 H 0.000000 17 H 3.706821 0.000000 18 O 3.696294 3.035000 0.000000 19 S 2.988314 2.772259 1.430838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384433 0.6958717 0.5945944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9845157432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000206 -0.000075 -0.000124 Rot= 1.000000 0.000030 0.000004 -0.000024 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) = -0.464619449957E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317294 0.000586935 0.000061785 2 6 -0.000516299 0.000379738 0.000574648 3 6 0.000801407 0.000664939 -0.001174994 4 6 0.000319386 -0.001528038 -0.001144258 5 6 -0.001004686 -0.000076959 0.000500395 6 6 0.000018902 -0.000514596 0.000222658 7 1 0.000218850 -0.000199640 0.000138399 8 1 -0.000016238 0.000003522 0.000016123 9 1 -0.000012152 0.000025680 0.000026041 10 6 -0.003898370 0.001437097 -0.004126125 11 6 -0.006160412 -0.001623419 -0.004916708 12 1 -0.000060046 -0.000016167 0.000024342 13 1 -0.000012259 0.000030931 0.000040035 14 1 -0.000425841 -0.000160668 -0.000503112 15 8 0.005701934 0.002444495 0.005291837 16 1 0.000297389 0.000064841 0.000184378 17 1 -0.000135290 0.000072558 -0.000247009 18 8 0.000241409 0.000820969 0.000460892 19 16 0.004325023 -0.002412217 0.004570672 ------------------------------------------------------------------- Cartesian Forces: Max 0.006160412 RMS 0.001972034 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 = 0.000005243 at pt 68 Maximum DWI gradient std dev = 0.038593344 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53845 # 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 2.768137 -1.133995 -0.431647 2 6 0 1.610198 -1.550903 0.147061 3 6 0 0.635364 -0.600612 0.655004 4 6 0 0.931586 0.805450 0.522311 5 6 0 2.169659 1.197287 -0.121891 6 6 0 3.057546 0.270168 -0.572245 7 1 0 -1.187369 -0.479844 1.825330 8 1 0 3.504327 -1.847219 -0.803325 9 1 0 1.383729 -2.610251 0.257825 10 6 0 -0.616503 -1.030366 1.083187 11 6 0 -0.047332 1.749946 0.822709 12 1 0 2.367890 2.264383 -0.226653 13 1 0 3.993788 0.558247 -1.044537 14 1 0 0.059332 2.785896 0.516999 15 8 0 -1.373516 1.200774 -0.498169 16 1 0 -0.809657 1.591229 1.579850 17 1 0 -0.860096 -2.085545 1.110028 18 8 0 -3.205426 -0.643808 -0.146262 19 16 0 -1.919869 -0.174233 -0.568839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359977 0.000000 3 C 2.452352 1.453052 0.000000 4 C 2.836265 2.480670 1.443040 0.000000 5 C 2.426726 2.817424 2.487984 1.449605 0.000000 6 C 1.440555 2.434854 2.851555 2.450364 1.360409 7 H 4.600857 3.433676 2.169471 2.799966 4.227774 8 H 1.090325 2.139804 3.451333 3.925934 3.393333 9 H 2.138057 1.088933 2.180929 3.455633 3.906305 10 C 3.709615 2.470928 1.391114 2.466046 3.765281 11 C 4.221065 3.754931 2.453430 1.393051 2.472397 12 H 3.428002 3.907706 3.462248 2.180000 1.090397 13 H 2.177507 3.398517 3.938325 3.448651 2.141750 14 H 4.858302 4.620591 3.437920 2.164029 2.717597 15 O 4.754877 4.109816 2.934348 2.551696 3.563100 16 H 4.926822 4.216820 2.783449 2.183521 3.453611 17 H 4.055402 2.704718 2.156032 3.451578 4.634007 18 O 6.000432 4.909082 3.923718 4.434208 5.681704 19 S 4.787209 3.856047 2.865101 3.206428 4.336481 6 7 8 9 10 6 C 0.000000 7 H 4.932564 0.000000 8 H 2.176313 5.549013 0.000000 9 H 3.433292 3.688665 2.491022 0.000000 10 C 4.234439 1.086158 4.605150 2.679214 0.000000 11 C 3.711591 2.697572 5.310166 4.623672 2.849902 12 H 2.138213 4.937741 4.304569 4.996534 4.634399 13 H 1.087473 6.013165 2.466582 4.306731 5.320308 14 H 4.062589 3.732433 5.922584 5.562338 3.916782 15 O 4.528336 2.873634 5.759924 4.764225 2.837559 16 H 4.618655 2.119498 6.009401 4.920480 2.675209 17 H 4.871072 1.788026 4.771363 2.456892 1.083264 18 O 6.343629 2.826059 6.848409 5.009045 2.891971 19 S 4.997216 2.522300 5.681176 4.187042 2.271765 11 12 13 14 15 11 C 0.000000 12 H 2.683114 0.000000 13 H 4.608405 2.494670 0.000000 14 H 1.085371 2.480813 4.783383 0.000000 15 O 1.950660 3.899115 5.433167 2.365636 0.000000 16 H 1.086091 3.716637 5.570237 1.819897 2.188277 17 H 3.931174 5.579291 5.932282 4.992792 3.694562 18 O 4.079524 6.286961 7.353945 4.781362 2.623397 19 S 3.024114 4.944574 5.977805 3.722720 1.481263 16 17 18 19 16 H 0.000000 17 H 3.707013 0.000000 18 O 3.703317 3.026127 0.000000 19 S 2.994376 2.755871 1.432385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507812 0.6980914 0.5957238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2729217674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 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) = -0.610988006616E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.20D-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 0.000590810 0.001040021 0.000069654 2 6 -0.000867230 0.000711026 0.001041076 3 6 0.001425155 0.001087160 -0.002074031 4 6 0.000581637 -0.002606146 -0.002016268 5 6 -0.001680531 -0.000181824 0.000983685 6 6 0.000062757 -0.000964569 0.000376719 7 1 0.000385570 -0.000324048 0.000333684 8 1 -0.000035871 0.000000366 0.000016226 9 1 -0.000025465 0.000049427 0.000039316 10 6 -0.006868685 0.002709292 -0.007324335 11 6 -0.011146425 -0.003101297 -0.009047448 12 1 -0.000102925 -0.000032967 0.000045066 13 1 -0.000024937 0.000056021 0.000055615 14 1 -0.000732723 -0.000277449 -0.000868752 15 8 0.010465937 0.004922350 0.009608483 16 1 0.000466381 0.000105122 0.000414571 17 1 -0.000222392 0.000136827 -0.000415012 18 8 0.000233662 0.001237614 0.000862964 19 16 0.007495274 -0.004566926 0.007898787 ------------------------------------------------------------------- Cartesian Forces: Max 0.011146425 RMS 0.003557837 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016208457 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80770 # 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 2.769086 -1.132289 -0.431529 2 6 0 1.608885 -1.549709 0.148763 3 6 0 0.637646 -0.598823 0.651596 4 6 0 0.932451 0.801188 0.519001 5 6 0 2.167017 1.196919 -0.120222 6 6 0 3.057647 0.268575 -0.571617 7 1 0 -1.180565 -0.485237 1.834141 8 1 0 3.503592 -1.847339 -0.803132 9 1 0 1.383202 -2.609212 0.258527 10 6 0 -0.627754 -1.025783 1.070876 11 6 0 -0.065800 1.744614 0.807233 12 1 0 2.365919 2.263703 -0.225773 13 1 0 3.993200 0.559371 -1.043547 14 1 0 0.045083 2.780403 0.499886 15 8 0 -1.360254 1.207283 -0.486061 16 1 0 -0.803100 1.592744 1.591143 17 1 0 -0.864266 -2.082785 1.102114 18 8 0 -3.205289 -0.642401 -0.145149 19 16 0 -1.915228 -0.177171 -0.563979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362734 0.000000 3 C 2.449649 1.449252 0.000000 4 C 2.831090 2.474138 1.436844 0.000000 5 C 2.425821 2.815640 2.481807 1.445463 0.000000 6 C 1.437120 2.433931 2.846935 2.447363 1.363379 7 H 4.599095 3.428503 2.171913 2.801663 4.225576 8 H 1.090360 2.141168 3.447996 3.920906 3.394157 9 H 2.139661 1.088819 2.179913 3.449906 3.904414 10 C 3.715788 2.475347 1.399760 2.465081 3.764288 11 C 4.224652 3.753761 2.451684 1.403437 2.479035 12 H 3.426024 3.905828 3.456986 2.179098 1.090289 13 H 2.175945 3.399232 3.933785 3.445029 2.143348 14 H 4.857663 4.617212 3.434140 2.169120 2.719294 15 O 4.746369 4.101195 2.923677 2.536052 3.546207 16 H 4.927222 4.215821 2.785940 2.188192 3.450658 17 H 4.056692 2.703613 2.158900 3.447537 4.630253 18 O 6.001263 4.907735 3.924901 4.432373 5.678502 19 S 4.782530 3.848537 2.858773 3.199892 4.330101 6 7 8 9 10 6 C 0.000000 7 H 4.931364 0.000000 8 H 2.174755 5.545436 0.000000 9 H 3.431408 3.683304 2.490708 0.000000 10 C 4.237373 1.086445 4.610301 2.685349 0.000000 11 C 3.719656 2.696197 5.313752 4.621308 2.839084 12 H 2.139774 4.937354 4.304452 4.994555 4.632935 13 H 1.087446 6.011667 2.467745 4.306670 5.323224 14 H 4.066072 3.734549 5.922427 5.558486 3.907147 15 O 4.517338 2.877542 5.752239 4.758844 2.819077 16 H 4.619126 2.125919 6.009519 4.920590 2.675464 17 H 4.869463 1.785516 4.771120 2.457616 1.083590 18 O 6.343195 2.835806 6.847912 5.008547 2.875654 19 S 4.992819 2.526977 5.675409 4.179831 2.247328 11 12 13 14 15 11 C 0.000000 12 H 2.692547 0.000000 13 H 4.615807 2.494303 0.000000 14 H 1.086102 2.485928 4.785687 0.000000 15 O 1.907077 3.881769 5.421259 2.328470 0.000000 16 H 1.086826 3.714034 5.569017 1.822304 2.184897 17 H 3.920903 5.575781 5.931259 4.983994 3.686849 18 O 4.057248 6.284130 7.353205 4.764093 2.634712 19 S 2.998977 4.939683 5.973442 3.704305 1.493580 16 17 18 19 16 H 0.000000 17 H 3.708423 0.000000 18 O 3.712290 3.018403 0.000000 19 S 3.002329 2.740758 1.433915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623300 0.7001621 0.5967376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5374163417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 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) = -0.852899170224E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995735 0.001634988 0.000043224 2 6 -0.001327755 0.001104590 0.001654096 3 6 0.002309097 0.001484598 -0.003219350 4 6 0.001055949 -0.003865086 -0.003123271 5 6 -0.002480581 -0.000269797 0.001658963 6 6 0.000151907 -0.001615927 0.000547028 7 1 0.000615973 -0.000493959 0.000602376 8 1 -0.000063539 -0.000006528 0.000008848 9 1 -0.000040687 0.000075663 0.000046658 10 6 -0.010474112 0.004230211 -0.010971800 11 6 -0.017372812 -0.004865882 -0.014082498 12 1 -0.000150304 -0.000053063 0.000063993 13 1 -0.000044379 0.000086257 0.000062418 14 1 -0.001037656 -0.000400791 -0.001223715 15 8 0.016360815 0.008547024 0.014806725 16 1 0.000709250 0.000195227 0.000707984 17 1 -0.000307821 0.000204260 -0.000584243 18 8 0.000104177 0.001616657 0.001373579 19 16 0.010996743 -0.007608443 0.011628986 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372812 RMS 0.005494212 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 = 0.000003980 at pt 69 Maximum DWI gradient std dev = 0.008368088 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.07697 # 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 2.770180 -1.130506 -0.431494 2 6 0 1.607485 -1.548526 0.150558 3 6 0 0.640197 -0.597243 0.648093 4 6 0 0.933644 0.797007 0.515605 5 6 0 2.164402 1.196628 -0.118375 6 6 0 3.057828 0.266781 -0.571032 7 1 0 -1.173079 -0.491052 1.843234 8 1 0 3.502774 -1.847517 -0.803118 9 1 0 1.382702 -2.608246 0.259045 10 6 0 -0.638992 -1.021246 1.059089 11 6 0 -0.084577 1.739351 0.791807 12 1 0 2.364075 2.263041 -0.224997 13 1 0 3.992548 0.560478 -1.042838 14 1 0 0.032222 2.775427 0.484636 15 8 0 -1.346899 1.214562 -0.474037 16 1 0 -0.795506 1.595116 1.602234 17 1 0 -0.868048 -2.080188 1.094898 18 8 0 -3.205301 -0.641184 -0.144015 19 16 0 -1.910845 -0.180359 -0.559349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365791 0.000000 3 C 2.446774 1.445035 0.000000 4 C 2.825804 2.467559 1.430943 0.000000 5 C 2.424988 2.813957 2.475610 1.440969 0.000000 6 C 1.433396 2.433008 2.842136 2.444192 1.366647 7 H 4.597018 3.422709 2.174307 2.803565 4.223145 8 H 1.090368 2.142665 3.444349 3.915733 3.395134 9 H 2.141414 1.088716 2.178716 3.444303 3.902637 10 C 3.722396 2.479942 1.408908 2.464671 3.763563 11 C 4.228733 3.752920 2.450637 1.414593 2.486139 12 H 3.423993 3.904039 3.451850 2.178045 1.090172 13 H 2.174248 3.400091 3.929099 3.441160 2.145096 14 H 4.857163 4.614070 3.430927 2.174321 2.720739 15 O 4.738301 4.093063 2.913823 2.520837 3.529313 16 H 4.927391 4.214762 2.788919 2.192648 3.446788 17 H 4.058136 2.702352 2.161843 3.443824 4.626587 18 O 6.002371 4.906420 3.926477 4.431067 5.675555 19 S 4.778193 3.841159 2.852986 3.194040 4.324141 6 7 8 9 10 6 C 0.000000 7 H 4.929864 0.000000 8 H 2.173039 5.541369 0.000000 9 H 3.429411 3.677524 2.490302 0.000000 10 C 4.240611 1.086848 4.615709 2.691819 0.000000 11 C 3.728337 2.695372 5.317753 4.619345 2.828376 12 H 2.141515 4.937010 4.304364 4.992678 4.631828 13 H 1.087456 6.009894 2.468964 4.306624 5.326454 14 H 4.069648 3.737436 5.922386 5.555054 3.898109 15 O 4.506586 2.882548 5.744906 4.754156 2.801864 16 H 4.619063 2.133715 6.009381 4.921078 2.676724 17 H 4.867863 1.782808 4.770816 2.458327 1.084024 18 O 6.342991 2.846335 6.847476 5.008150 2.859693 19 S 4.988766 2.532437 5.669754 4.172752 2.223520 11 12 13 14 15 11 C 0.000000 12 H 2.702598 0.000000 13 H 4.623701 2.493895 0.000000 14 H 1.086946 2.490714 4.787835 0.000000 15 O 1.863121 3.864279 5.409348 2.292886 0.000000 16 H 1.087665 3.710505 5.567077 1.824087 2.181687 17 H 3.910827 5.572466 5.930297 4.975933 3.680521 18 O 4.035050 6.281642 7.352612 4.748682 2.646954 19 S 2.974251 4.935275 5.969309 3.688101 1.507024 16 17 18 19 16 H 0.000000 17 H 3.710864 0.000000 18 O 3.722571 3.011377 0.000000 19 S 3.011435 2.726410 1.435436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731907 0.7021205 0.5976539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7845497722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120357440959E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001482962 0.002273436 0.000005777 2 6 -0.001833613 0.001484495 0.002336573 3 6 0.003212580 0.001658691 -0.004490484 4 6 0.001582781 -0.004978702 -0.004381637 5 6 -0.003294163 -0.000306059 0.002440774 6 6 0.000269689 -0.002362508 0.000735318 7 1 0.000868400 -0.000683031 0.000869119 8 1 -0.000095068 -0.000016837 -0.000003389 9 1 -0.000052201 0.000097780 0.000047782 10 6 -0.014209628 0.005791092 -0.014627019 11 6 -0.024063945 -0.006766670 -0.019470084 12 1 -0.000196013 -0.000071609 0.000079258 13 1 -0.000068983 0.000119274 0.000061150 14 1 -0.001308776 -0.000512527 -0.001525146 15 8 0.022658671 0.012888468 0.020339870 16 1 0.000992334 0.000325884 0.000980807 17 1 -0.000399612 0.000269420 -0.000760971 18 8 -0.000089899 0.001983093 0.001936592 19 16 0.014544485 -0.011193691 0.015425709 ------------------------------------------------------------------- Cartesian Forces: Max 0.024063945 RMS 0.007562053 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 = 0.000001700 at pt 25 Maximum DWI gradient std dev = 0.005513695 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.34627 # 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 2.771375 -1.128705 -0.431495 2 6 0 1.606047 -1.547383 0.152411 3 6 0 0.642754 -0.596011 0.644513 4 6 0 0.934929 0.793129 0.512103 5 6 0 2.161844 1.196415 -0.116402 6 6 0 3.058057 0.264879 -0.570450 7 1 0 -1.165278 -0.497094 1.852067 8 1 0 3.501895 -1.847743 -0.803216 9 1 0 1.382263 -2.607377 0.259428 10 6 0 -0.650100 -1.016755 1.047683 11 6 0 -0.103517 1.734039 0.776348 12 1 0 2.362325 2.262418 -0.224300 13 1 0 3.991840 0.561593 -1.042332 14 1 0 0.020408 2.770816 0.470866 15 8 0 -1.333488 1.222450 -0.462019 16 1 0 -0.787199 1.598172 1.612576 17 1 0 -0.871744 -2.077699 1.087891 18 8 0 -3.205406 -0.640055 -0.142856 19 16 0 -1.906600 -0.183754 -0.554850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369025 0.000000 3 C 2.443887 1.440558 0.000000 4 C 2.820702 2.461254 1.425696 0.000000 5 C 2.424251 2.812400 2.469699 1.436307 0.000000 6 C 1.429535 2.432109 2.837421 2.441033 1.370079 7 H 4.594652 3.416457 2.176454 2.805539 4.220496 8 H 1.090345 2.144220 3.440558 3.910701 3.396226 9 H 2.143240 1.088631 2.177328 3.439097 3.901003 10 C 3.729208 2.484608 1.418112 2.464719 3.763009 11 C 4.233107 3.752284 2.450190 1.426011 2.493572 12 H 3.421982 3.902365 3.447082 2.176823 1.090045 13 H 2.172502 3.401059 3.924522 3.437235 2.146912 14 H 4.856783 4.611128 3.428263 2.179288 2.722016 15 O 4.730620 4.085385 2.904608 2.505783 3.512474 16 H 4.927224 4.213576 2.792195 2.196556 3.442038 17 H 4.059734 2.701075 2.164645 3.440531 4.623072 18 O 6.003666 4.905151 3.928132 4.430052 5.672803 19 S 4.774055 3.833848 2.847390 3.188569 4.318487 6 7 8 9 10 6 C 0.000000 7 H 4.928058 0.000000 8 H 2.171254 5.536902 0.000000 9 H 3.427365 3.671479 2.489798 0.000000 10 C 4.243980 1.087423 4.621194 2.698504 0.000000 11 C 3.737358 2.694896 5.321953 4.617644 2.817666 12 H 2.143367 4.936617 4.304322 4.990933 4.630941 13 H 1.087503 6.007848 2.470248 4.306604 5.329817 14 H 4.073250 3.740696 5.922426 5.551964 3.889471 15 O 4.496040 2.887927 5.737895 4.750092 2.785725 16 H 4.618362 2.142532 6.008886 4.921811 2.678758 17 H 4.866323 1.780011 4.770522 2.459158 1.084595 18 O 6.342926 2.856970 6.847078 5.007884 2.844095 19 S 4.984910 2.537911 5.664129 4.165767 2.200181 11 12 13 14 15 11 C 0.000000 12 H 2.713090 0.000000 13 H 4.631865 2.493451 0.000000 14 H 1.087926 2.495256 4.789854 0.000000 15 O 1.818820 3.846697 5.397464 2.258483 0.000000 16 H 1.088650 3.706054 5.564373 1.825054 2.177968 17 H 3.900843 5.569350 5.929432 4.968375 3.675108 18 O 4.012851 6.279380 7.352100 4.734615 2.659863 19 S 2.949767 4.931201 5.965297 3.673545 1.521343 16 17 18 19 16 H 0.000000 17 H 3.714091 0.000000 18 O 3.733489 3.004587 0.000000 19 S 3.020937 2.712297 1.436958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835278 0.7040108 0.5984970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0222864569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 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) = -0.166153224787E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001953831 0.002809497 -0.000001185 2 6 -0.002269773 0.001763371 0.002965577 3 6 0.003786938 0.001475594 -0.005705029 4 6 0.001887046 -0.005605376 -0.005639119 5 6 -0.003969224 -0.000282150 0.003189534 6 6 0.000382513 -0.003023870 0.000946142 7 1 0.001084486 -0.000852945 0.001051120 8 1 -0.000124309 -0.000029222 -0.000015778 9 1 -0.000054649 0.000110121 0.000045316 10 6 -0.017433150 0.007174394 -0.017847007 11 6 -0.030140053 -0.008638954 -0.024494731 12 1 -0.000233567 -0.000083846 0.000091455 13 1 -0.000095379 0.000151653 0.000055858 14 1 -0.001518002 -0.000600687 -0.001741556 15 8 0.028381556 0.017215906 0.025481777 16 1 0.001257732 0.000469244 0.001144024 17 1 -0.000504730 0.000328592 -0.000949773 18 8 -0.000262897 0.002377460 0.002477421 19 16 0.017871631 -0.014758781 0.018945952 ------------------------------------------------------------------- Cartesian Forces: Max 0.030140053 RMS 0.009468527 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 = 0.000004958 at pt 27 Maximum DWI gradient std dev = 0.004459183 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.61557 # 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 2.772628 -1.126940 -0.431487 2 6 0 1.604622 -1.546308 0.154290 3 6 0 0.645085 -0.595196 0.640863 4 6 0 0.936083 0.789702 0.508477 5 6 0 2.159370 1.196270 -0.114354 6 6 0 3.058308 0.262957 -0.569836 7 1 0 -1.157484 -0.503202 1.860204 8 1 0 3.500981 -1.848012 -0.803369 9 1 0 1.381920 -2.606617 0.259729 10 6 0 -0.660996 -1.012295 1.036502 11 6 0 -0.122487 1.728573 0.760782 12 1 0 2.360647 2.261845 -0.223639 13 1 0 3.991081 0.562736 -1.041952 14 1 0 0.009376 2.766446 0.458245 15 8 0 -1.320072 1.230801 -0.449945 16 1 0 -0.778500 1.601726 1.621739 17 1 0 -0.875607 -2.075254 1.080700 18 8 0 -3.205548 -0.638929 -0.141670 19 16 0 -1.902374 -0.187321 -0.550381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372313 0.000000 3 C 2.441132 1.435994 0.000000 4 C 2.816017 2.455471 1.421319 0.000000 5 C 2.423627 2.810987 2.464297 1.431658 0.000000 6 C 1.425682 2.431255 2.832995 2.438044 1.373545 7 H 4.592023 3.409903 2.178190 2.807452 4.217653 8 H 1.090293 2.145766 3.436785 3.906044 3.397399 9 H 2.145062 1.088563 2.175777 3.434477 3.899528 10 C 3.736028 2.489275 1.427008 2.465090 3.762538 11 C 4.237588 3.751744 2.450194 1.437257 2.501215 12 H 3.420058 3.900825 3.442848 2.175450 1.089911 13 H 2.170784 3.402095 3.920250 3.433417 2.148714 14 H 4.856506 4.608367 3.426093 2.183764 2.723196 15 O 4.723291 4.078145 2.895854 2.490658 3.495759 16 H 4.926648 4.212220 2.795564 2.199666 3.436493 17 H 4.061481 2.699918 2.167149 3.437679 4.619752 18 O 6.005059 4.903944 3.929586 4.429084 5.670189 19 S 4.769976 3.826542 2.841650 3.183174 4.313027 6 7 8 9 10 6 C 0.000000 7 H 4.925951 0.000000 8 H 2.169490 5.532126 0.000000 9 H 3.425333 3.665303 2.489191 0.000000 10 C 4.247330 1.088191 4.626618 2.705318 0.000000 11 C 3.746469 2.694582 5.326167 4.616078 2.806844 12 H 2.145259 4.936105 4.304344 4.989336 4.630149 13 H 1.087578 6.005535 2.471604 4.306610 5.333152 14 H 4.076812 3.744016 5.922516 5.549153 3.881066 15 O 4.485678 2.893093 5.731191 4.746596 2.770449 16 H 4.616968 2.152027 6.007977 4.922666 2.681309 17 H 4.864893 1.777196 4.770312 2.460238 1.085307 18 O 6.342918 2.867139 6.846697 5.007772 2.828823 19 S 4.981113 2.542747 5.658457 4.158829 2.177108 11 12 13 14 15 11 C 0.000000 12 H 2.723861 0.000000 13 H 4.640093 2.492975 0.000000 14 H 1.089081 2.499612 4.791754 0.000000 15 O 1.774217 3.829094 5.385641 2.224961 0.000000 16 H 1.089812 3.700732 5.560903 1.825114 2.173191 17 H 3.890841 5.566423 5.928684 4.961120 3.670207 18 O 3.990582 6.277239 7.351597 4.721463 2.673189 19 S 2.925371 4.927324 5.961295 3.660172 1.536305 16 17 18 19 16 H 0.000000 17 H 3.717840 0.000000 18 O 3.744423 2.997640 0.000000 19 S 3.030163 2.697956 1.438491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935187 0.7058746 0.5992912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2581058493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221006075643E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002317110 0.003134025 0.000057265 2 6 -0.002542565 0.001882883 0.003436712 3 6 0.003809284 0.000964087 -0.006723272 4 6 0.001769670 -0.005616775 -0.006756249 5 6 -0.004399811 -0.000210758 0.003783409 6 6 0.000460396 -0.003450830 0.001181169 7 1 0.001219263 -0.000974172 0.001101944 8 1 -0.000145890 -0.000041580 -0.000023515 9 1 -0.000045501 0.000110139 0.000043469 10 6 -0.019699989 0.008226406 -0.020351997 11 6 -0.034691824 -0.010296654 -0.028523105 12 1 -0.000258707 -0.000087495 0.000103004 13 1 -0.000119623 0.000180136 0.000051820 14 1 -0.001645805 -0.000657991 -0.001858541 15 8 0.032687362 0.020841761 0.029580997 16 1 0.001451986 0.000594608 0.001151835 17 1 -0.000622809 0.000378477 -0.001145193 18 8 -0.000335671 0.002833178 0.002934724 19 16 0.020793124 -0.017809444 0.021955523 ------------------------------------------------------------------- Cartesian Forces: Max 0.034691824 RMS 0.010970896 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 = 0.000006898 at pt 28 Maximum DWI gradient std dev = 0.003719721 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.88488 # 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 2.773904 -1.125254 -0.431429 2 6 0 1.603249 -1.545326 0.156169 3 6 0 0.647031 -0.594803 0.637125 4 6 0 0.936936 0.786785 0.504699 5 6 0 2.156996 1.196188 -0.112261 6 6 0 3.058560 0.261087 -0.569158 7 1 0 -1.149937 -0.509269 1.867344 8 1 0 3.500056 -1.848317 -0.803528 9 1 0 1.381703 -2.605978 0.259999 10 6 0 -0.671657 -1.007851 1.025389 11 6 0 -0.141361 1.722901 0.745082 12 1 0 2.359025 2.261335 -0.222970 13 1 0 3.990275 0.563921 -1.041626 14 1 0 -0.001027 2.762257 0.446539 15 8 0 -1.306723 1.239495 -0.437792 16 1 0 -0.769691 1.605613 1.629439 17 1 0 -0.879829 -2.072798 1.073043 18 8 0 -3.205675 -0.637725 -0.140449 19 16 0 -1.898064 -0.191041 -0.545846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375560 0.000000 3 C 2.438601 1.431491 0.000000 4 C 2.811881 2.450344 1.417874 0.000000 5 C 2.423125 2.809731 2.459517 1.427164 0.000000 6 C 1.421949 2.430464 2.828982 2.435326 1.376948 7 H 4.589153 3.403171 2.179415 2.809199 4.214644 8 H 1.090218 2.147254 3.433152 3.901897 3.398628 9 H 2.146821 1.088506 2.174119 3.430529 3.898220 10 C 3.742725 2.493917 1.435373 2.465645 3.762088 11 C 4.242044 3.751238 2.450504 1.448041 2.508966 12 H 3.418269 3.899437 3.439217 2.173968 1.089775 13 H 2.169150 3.403164 3.916392 3.429820 2.150440 14 H 4.856316 4.605788 3.424347 2.187612 2.724315 15 O 4.716312 4.071358 2.887430 2.475327 3.479252 16 H 4.925635 4.210675 2.798860 2.201840 3.430255 17 H 4.063378 2.698993 2.169284 3.435239 4.616657 18 O 6.006473 4.902802 3.930624 4.427942 5.667651 19 S 4.765829 3.819175 2.835481 3.177580 4.307657 6 7 8 9 10 6 C 0.000000 7 H 4.923560 0.000000 8 H 2.167818 5.527119 0.000000 9 H 3.423363 3.659091 2.488485 0.000000 10 C 4.250565 1.089139 4.631901 2.712216 0.000000 11 C 3.755479 2.694305 5.330264 4.614566 2.795852 12 H 2.147134 4.935431 4.304444 4.987900 4.629363 13 H 1.087671 6.002968 2.473035 4.306639 5.336349 14 H 4.080265 3.747207 5.922638 5.546592 3.872792 15 O 4.475515 2.897656 5.724812 4.743649 2.755862 16 H 4.614877 2.161923 6.006638 4.923552 2.684153 17 H 4.863615 1.774400 4.770252 2.461675 1.086149 18 O 6.342893 2.876420 6.846315 5.007835 2.813791 19 S 4.977256 2.546458 5.652668 4.151888 2.154074 11 12 13 14 15 11 C 0.000000 12 H 2.734770 0.000000 13 H 4.648223 2.492466 0.000000 14 H 1.090450 2.503799 4.793517 0.000000 15 O 1.729433 3.811563 5.373938 2.192187 0.000000 16 H 1.091166 3.694625 5.556707 1.824260 2.167000 17 H 3.880750 5.563680 5.928071 4.954044 3.665535 18 O 3.968216 6.275129 7.351038 4.708948 2.686705 19 S 2.900977 4.923535 5.957205 3.647676 1.551706 16 17 18 19 16 H 0.000000 17 H 3.721883 0.000000 18 O 3.754875 2.990244 0.000000 19 S 3.038594 2.683023 1.440041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033176 0.7077459 0.6000566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4978701905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 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) = -0.282218823609E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002526026 0.003214831 0.000195363 2 6 -0.002621506 0.001831027 0.003701807 3 6 0.003270784 0.000275363 -0.007496994 4 6 0.001204045 -0.005122370 -0.007656363 5 6 -0.004564272 -0.000113322 0.004161445 6 6 0.000488683 -0.003584216 0.001437173 7 1 0.001255917 -0.001035768 0.001022628 8 1 -0.000156565 -0.000051733 -0.000023325 9 1 -0.000025439 0.000098539 0.000046052 10 6 -0.020885458 0.008877498 -0.022055517 11 6 -0.037213193 -0.011535815 -0.031125342 12 1 -0.000270163 -0.000083054 0.000116665 13 1 -0.000138597 0.000202431 0.000053378 14 1 -0.001681955 -0.000679156 -0.001876541 15 8 0.035064717 0.023333071 0.032194460 16 1 0.001545774 0.000680710 0.001014446 17 1 -0.000745792 0.000415401 -0.001333103 18 8 -0.000263873 0.003361984 0.003279626 19 16 0.023210866 -0.020085421 0.024344143 ------------------------------------------------------------------- Cartesian Forces: Max 0.037213193 RMS 0.011935427 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 = 0.000007643 at pt 19 Maximum DWI gradient std dev = 0.003119962 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.15420 # 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 2.775180 -1.123670 -0.431286 2 6 0 1.601950 -1.544456 0.158033 3 6 0 0.648487 -0.594795 0.633251 4 6 0 0.937368 0.784359 0.500724 5 6 0 2.154721 1.196160 -0.110142 6 6 0 3.058800 0.259317 -0.568381 7 1 0 -1.142811 -0.515245 1.873303 8 1 0 3.499145 -1.848652 -0.803648 9 1 0 1.381637 -2.605469 0.260292 10 6 0 -0.682115 -1.003403 1.014181 11 6 0 -0.160009 1.717028 0.729275 12 1 0 2.357450 2.260892 -0.222240 13 1 0 3.989425 0.565159 -1.041287 14 1 0 -0.010853 2.758238 0.435597 15 8 0 -1.293546 1.248443 -0.425583 16 1 0 -0.760996 1.609701 1.635537 17 1 0 -0.884555 -2.070296 1.064709 18 8 0 -3.205739 -0.636371 -0.139183 19 16 0 -1.893568 -0.194922 -0.541153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378704 0.000000 3 C 2.436343 1.427158 0.000000 4 C 2.808340 2.445912 1.415303 0.000000 5 C 2.422749 2.808638 2.455380 1.422914 0.000000 6 C 1.418411 2.429750 2.825427 2.432927 1.380224 7 H 4.586062 3.396342 2.180093 2.810710 4.211493 8 H 1.090128 2.148654 3.429736 3.898312 3.399898 9 H 2.148480 1.088459 2.172421 3.427261 3.897083 10 C 3.749230 2.498536 1.443111 2.466264 3.761624 11 C 4.246387 3.750746 2.451003 1.458198 2.516724 12 H 3.416644 3.898212 3.436185 2.172432 1.089642 13 H 2.167634 3.404244 3.912983 3.426499 2.152053 14 H 4.856199 4.603407 3.422956 2.190790 2.725368 15 O 4.709722 4.065070 2.879262 2.459755 3.463060 16 H 4.924186 4.208947 2.801968 2.203050 3.423422 17 H 4.065435 2.698384 2.171055 3.433153 4.613806 18 O 6.007843 4.901717 3.931087 4.426431 5.665116 19 S 4.761496 3.811660 2.828634 3.171545 4.302269 6 7 8 9 10 6 C 0.000000 7 H 4.920905 0.000000 8 H 2.166284 5.521938 0.000000 9 H 3.421487 3.652900 2.487686 0.000000 10 C 4.253635 1.090243 4.637013 2.719198 0.000000 11 C 3.764249 2.694020 5.334167 4.613090 2.784692 12 H 2.148955 4.934579 4.304631 4.986633 4.628533 13 H 1.087769 6.000163 2.474536 4.306686 5.339346 14 H 4.083546 3.750203 5.922774 5.544286 3.864621 15 O 4.465611 2.901412 5.718813 4.741272 2.741820 16 H 4.612118 2.172029 6.004884 4.924411 2.687120 17 H 4.862523 1.771639 4.770400 2.463559 1.087105 18 O 6.342785 2.884518 6.845920 5.008088 2.798864 19 S 4.973231 2.548694 5.646688 4.144878 2.130804 11 12 13 14 15 11 C 0.000000 12 H 2.745682 0.000000 13 H 4.656124 2.491924 0.000000 14 H 1.092068 2.507780 4.795102 0.000000 15 O 1.684689 3.794230 5.362439 2.160189 0.000000 16 H 1.092710 3.687830 5.551842 1.822556 2.159244 17 H 3.870570 5.561117 5.927607 4.947109 3.660911 18 O 3.945780 6.272967 7.350364 4.696919 2.700191 19 S 2.876590 4.919744 5.952937 3.635906 1.567381 16 17 18 19 16 H 0.000000 17 H 3.726055 0.000000 18 O 3.764471 2.982179 0.000000 19 S 3.045876 2.667195 1.441614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130497 0.7096531 0.6008095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7457780648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346643044292E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002575569 0.003079203 0.000409889 2 6 -0.002529540 0.001630994 0.003761567 3 6 0.002304631 -0.000420786 -0.008047344 4 6 0.000299236 -0.004341579 -0.008319093 5 6 -0.004501394 -0.000010441 0.004316844 6 6 0.000466428 -0.003441498 0.001707348 7 1 0.001201014 -0.001042123 0.000843423 8 1 -0.000155196 -0.000057875 -0.000013441 9 1 0.000002671 0.000078031 0.000055593 10 6 -0.021085079 0.009117324 -0.022988573 11 6 -0.037528387 -0.012153254 -0.032044715 12 1 -0.000268819 -0.000072607 0.000134613 13 1 -0.000150369 0.000217265 0.000063218 14 1 -0.001624050 -0.000659844 -0.001803995 15 8 0.035282523 0.024503425 0.033061986 16 1 0.001535445 0.000718994 0.000778486 17 1 -0.000861150 0.000435977 -0.001496809 18 8 -0.000039950 0.003956217 0.003513052 19 16 0.025076417 -0.021537425 0.026067951 ------------------------------------------------------------------- Cartesian Forces: Max 0.037528387 RMS 0.012315944 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 = 0.000007781 at pt 29 Maximum DWI gradient std dev = 0.002780625 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.42350 # 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 2.776443 -1.122199 -0.431020 2 6 0 1.600732 -1.543714 0.159880 3 6 0 0.649383 -0.595120 0.629152 4 6 0 0.937290 0.782366 0.496479 5 6 0 2.152525 1.196180 -0.108000 6 6 0 3.059017 0.257678 -0.567469 7 1 0 -1.136221 -0.521137 1.877973 8 1 0 3.498276 -1.849004 -0.803677 9 1 0 1.381750 -2.605099 0.260666 10 6 0 -0.692458 -0.998930 1.002686 11 6 0 -0.178276 1.711027 0.713450 12 1 0 2.355913 2.260519 -0.221386 13 1 0 3.988533 0.566463 -1.040864 14 1 0 -0.020073 2.754432 0.425334 15 8 0 -1.280693 1.257578 -0.413389 16 1 0 -0.752570 1.613895 1.640013 17 1 0 -0.889912 -2.067727 1.055504 18 8 0 -3.205694 -0.634786 -0.137847 19 16 0 -1.888777 -0.199002 -0.536202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381714 0.000000 3 C 2.434371 1.423064 0.000000 4 C 2.805370 2.442151 1.413493 0.000000 5 C 2.422498 2.807713 2.451853 1.418954 0.000000 6 C 1.415106 2.429124 2.822323 2.430845 1.383339 7 H 4.582757 3.389457 2.180231 2.811956 4.208220 8 H 1.090028 2.149958 3.426575 3.895274 3.401200 9 H 2.150021 1.088415 2.170750 3.424627 3.896117 10 C 3.755527 2.503165 1.450216 2.466848 3.761124 11 C 4.250569 3.750286 2.451620 1.467643 2.524377 12 H 3.415197 3.897160 3.433706 2.170889 1.089514 13 H 2.166253 3.405324 3.910007 3.423466 2.153533 14 H 4.856141 4.601253 3.421873 2.193319 2.726311 15 O 4.703616 4.059370 2.871337 2.444000 3.447320 16 H 4.922329 4.207056 2.804828 2.203347 3.416081 17 H 4.067670 2.698155 2.172504 3.431356 4.611209 18 O 6.009117 4.900665 3.930837 4.424365 5.662494 19 S 4.756852 3.803874 2.820854 3.164833 4.296744 6 7 8 9 10 6 C 0.000000 7 H 4.918004 0.000000 8 H 2.164914 5.516615 0.000000 9 H 3.419725 3.646746 2.486803 0.000000 10 C 4.256526 1.091485 4.641964 2.726300 0.000000 11 C 3.772670 2.693757 5.337839 4.611684 2.773428 12 H 2.150698 4.933550 4.304909 4.985540 4.627627 13 H 1.087865 5.997132 2.476104 4.306751 5.342119 14 H 4.086592 3.753038 5.922910 5.542273 3.856574 15 O 4.456077 2.904313 5.713293 4.739538 2.728207 16 H 4.608742 2.182240 6.002748 4.925224 2.690103 17 H 4.861645 1.768916 4.770806 2.465965 1.088166 18 O 6.342529 2.891222 6.845500 5.008551 2.783841 19 S 4.968924 2.549186 5.640425 4.137710 2.106950 11 12 13 14 15 11 C 0.000000 12 H 2.756442 0.000000 13 H 4.663683 2.491349 0.000000 14 H 1.093953 2.511474 4.796443 0.000000 15 O 1.640337 3.777255 5.351272 2.129130 0.000000 16 H 1.094425 3.680434 5.546375 1.820116 2.149962 17 H 3.860363 5.558736 5.927305 4.940339 3.656229 18 O 3.923367 6.270665 7.349513 4.685313 2.713410 19 S 2.852307 4.915867 5.948395 3.624828 1.583184 16 17 18 19 16 H 0.000000 17 H 3.730261 0.000000 18 O 3.772952 2.973257 0.000000 19 S 3.051798 2.650169 1.443213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228175 0.7116226 0.6015630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0046982982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411041604684E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002482629 0.002779966 0.000689736 2 6 -0.002313660 0.001321894 0.003640153 3 6 0.001084460 -0.001000181 -0.008422815 4 6 -0.000778920 -0.003486040 -0.008749752 5 6 -0.004269095 0.000081067 0.004269324 6 6 0.000399831 -0.003077843 0.001983267 7 1 0.001073096 -0.001005366 0.000602973 8 1 -0.000141845 -0.000058767 0.000007155 9 1 0.000035023 0.000051926 0.000073400 10 6 -0.020469031 0.008961750 -0.023214907 11 6 -0.035635189 -0.011968089 -0.031128281 12 1 -0.000256400 -0.000058525 0.000158283 13 1 -0.000153882 0.000224019 0.000082765 14 1 -0.001475511 -0.000597617 -0.001651887 15 8 0.033268359 0.024317936 0.032035618 16 1 0.001434717 0.000710483 0.000502705 17 1 -0.000955410 0.000436941 -0.001621147 18 8 0.000319054 0.004597829 0.003653888 19 16 0.026351772 -0.022231384 0.027089523 ------------------------------------------------------------------- Cartesian Forces: Max 0.035635189 RMS 0.012113162 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= -0.0010913295 Current lowest Hessian eigenvalue = 0.0002126298 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007740 at pt 29 Maximum DWI gradient std dev = 0.002571020 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.69280 # 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 2.777690 -1.120841 -0.430579 2 6 0 1.599587 -1.543115 0.161716 3 6 0 0.649646 -0.595728 0.624684 4 6 0 0.936628 0.780717 0.491852 5 6 0 2.150374 1.196242 -0.105821 6 6 0 3.059200 0.256191 -0.566365 7 1 0 -1.130249 -0.527014 1.881271 8 1 0 3.497479 -1.849359 -0.803541 9 1 0 1.382071 -2.604880 0.261198 10 6 0 -0.702831 -0.994403 0.990652 11 6 0 -0.195945 1.705040 0.697776 12 1 0 2.354400 2.260219 -0.220320 13 1 0 3.987605 0.567851 -1.040267 14 1 0 -0.028587 2.750925 0.415718 15 8 0 -1.268393 1.266855 -0.401342 16 1 0 -0.744505 1.618139 1.642949 17 1 0 -0.896033 -2.065082 1.045201 18 8 0 -3.205485 -0.632861 -0.136401 19 16 0 -1.883550 -0.203361 -0.530867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384577 0.000000 3 C 2.432672 1.419249 0.000000 4 C 2.802911 2.438995 1.412305 0.000000 5 C 2.422369 2.806959 2.448873 1.415293 0.000000 6 C 1.412057 2.428595 2.819630 2.429045 1.386276 7 H 4.579221 3.382504 2.179853 2.812939 4.204835 8 H 1.089925 2.151163 3.423677 3.892724 3.402528 9 H 2.151437 1.088373 2.169161 3.422556 3.895321 10 C 3.761636 2.507857 1.456732 2.467322 3.760579 11 C 4.254562 3.749908 2.452326 1.476313 2.531770 12 H 3.413935 3.896285 3.431712 2.169375 1.089395 13 H 2.165017 3.406401 3.907422 3.420695 2.154873 14 H 4.856128 4.599374 3.421075 2.195257 2.727070 15 O 4.698163 4.054414 2.863708 2.428218 3.432242 16 H 4.920101 4.205038 2.807442 2.202842 3.408302 17 H 4.070105 2.698354 2.173697 3.429784 4.608870 18 O 6.010245 4.899607 3.929716 4.421539 5.659662 19 S 4.751735 3.795636 2.811821 3.157177 4.290932 6 7 8 9 10 6 C 0.000000 7 H 4.914857 0.000000 8 H 2.163720 5.511141 0.000000 9 H 3.418092 3.640593 2.485846 0.000000 10 C 4.259244 1.092860 4.646792 2.733597 0.000000 11 C 3.780633 2.693631 5.341263 4.610439 2.762192 12 H 2.152351 4.932355 4.305277 4.984623 4.626627 13 H 1.087957 5.993875 2.477735 4.306837 5.344666 14 H 4.089329 3.755847 5.923035 5.540621 3.848719 15 O 4.447104 2.906436 5.708423 4.738592 2.714921 16 H 4.604796 2.192551 6.000274 4.925998 2.693067 17 H 4.861000 1.766218 4.771512 2.468967 1.089337 18 O 6.342047 2.896344 6.845047 5.009252 2.768436 19 S 4.964194 2.547670 5.633749 4.130247 2.082034 11 12 13 14 15 11 C 0.000000 12 H 2.766837 0.000000 13 H 4.670769 2.490738 0.000000 14 H 1.096102 2.514749 4.797446 0.000000 15 O 1.596937 3.760873 5.340631 2.099326 0.000000 16 H 1.096276 3.672499 5.540362 1.817096 2.139389 17 H 3.850279 5.556535 5.927177 4.933825 3.651430 18 O 3.901149 6.268115 7.348416 4.674134 2.726067 19 S 2.828351 4.911811 5.943460 3.614515 1.598978 16 17 18 19 16 H 0.000000 17 H 3.734486 0.000000 18 O 3.780147 2.963276 0.000000 19 S 3.056267 2.631575 1.444848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327081 0.7136841 0.6023292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2764073110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472268059958E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002270697 0.002371918 0.001022505 2 6 -0.002024684 0.000944992 0.003365179 3 6 -0.000232998 -0.001398417 -0.008670057 4 6 -0.001862034 -0.002705695 -0.008953203 5 6 -0.003917284 0.000147930 0.004043075 6 6 0.000298220 -0.002557301 0.002255038 7 1 0.000894066 -0.000939644 0.000337339 8 1 -0.000116978 -0.000053652 0.000039587 9 1 0.000067639 0.000023396 0.000099813 10 6 -0.019188025 0.008427293 -0.022776037 11 6 -0.031620478 -0.010846650 -0.028301961 12 1 -0.000234554 -0.000042844 0.000188481 13 1 -0.000148275 0.000222245 0.000112806 14 1 -0.001244457 -0.000492533 -0.001431685 15 8 0.029044526 0.022823447 0.029052297 16 1 0.001266004 0.000661742 0.000242539 17 1 -0.001015263 0.000415057 -0.001693133 18 8 0.000782336 0.005264379 0.003729318 19 16 0.026981542 -0.022265664 0.027338096 ------------------------------------------------------------------- Cartesian Forces: Max 0.031620478 RMS 0.011355551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007642 at pt 29 Maximum DWI gradient std dev = 0.002597878 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.96207 # 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 2.778921 -1.119593 -0.429882 2 6 0 1.598496 -1.542680 0.163553 3 6 0 0.649170 -0.596584 0.619613 4 6 0 0.935292 0.779309 0.486669 5 6 0 2.148222 1.196340 -0.103584 6 6 0 3.059336 0.254875 -0.564986 7 1 0 -1.124967 -0.533025 1.883093 8 1 0 3.496804 -1.849695 -0.803118 9 1 0 1.382640 -2.604835 0.262000 10 6 0 -0.713428 -0.989797 0.977740 11 6 0 -0.212667 1.699321 0.682554 12 1 0 2.352899 2.259992 -0.218903 13 1 0 3.986650 0.569350 -1.039358 14 1 0 -0.036197 2.747870 0.406779 15 8 0 -1.257029 1.276238 -0.389675 16 1 0 -0.736829 1.622416 1.644520 17 1 0 -0.903082 -2.062377 1.033476 18 8 0 -3.205035 -0.630434 -0.134772 19 16 0 -1.877687 -0.208143 -0.524987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387289 0.000000 3 C 2.431217 1.415735 0.000000 4 C 2.800868 2.436364 1.411602 0.000000 5 C 2.422354 2.806384 2.446374 1.411919 0.000000 6 C 1.409273 2.428174 2.817296 2.427462 1.389020 7 H 4.575397 3.375421 2.178987 2.813696 4.201352 8 H 1.089821 2.152275 3.421033 3.890572 3.403873 9 H 2.152730 1.088329 2.167704 3.420968 3.894702 10 C 3.767592 2.512682 1.462719 2.467623 3.759987 11 C 4.258333 3.749699 2.453142 1.484118 2.538662 12 H 3.412859 3.895601 3.430135 2.167917 1.089287 13 H 2.163931 3.407484 3.905170 3.418132 2.156063 14 H 4.856147 4.597847 3.420584 2.196681 2.727527 15 O 4.693668 4.050479 2.856522 2.412714 3.418182 16 H 4.917546 4.202955 2.809873 2.201690 3.400137 17 H 4.072764 2.699026 2.174700 3.428381 4.606800 18 O 6.011164 4.898479 3.927485 4.417677 5.656451 19 S 4.745923 3.786677 2.801072 3.148231 4.284635 6 7 8 9 10 6 C 0.000000 7 H 4.911442 0.000000 8 H 2.162707 5.505462 0.000000 9 H 3.416601 3.634340 2.484834 0.000000 10 C 4.261803 1.094380 4.651552 2.741192 0.000000 11 C 3.787979 2.693873 5.344428 4.609516 2.751227 12 H 2.153908 4.931012 4.305735 4.983895 4.625521 13 H 1.088041 5.990373 2.479423 4.306954 5.346995 14 H 4.091659 3.758882 5.923137 5.539450 3.841196 15 O 4.439022 2.907981 5.704500 4.738699 2.701896 16 H 4.600321 2.203064 5.997511 4.926780 2.696071 17 H 4.860607 1.763520 4.772558 2.472642 1.090644 18 O 6.341230 2.899647 6.844555 5.010235 2.752259 19 S 4.958849 2.543813 5.626474 4.122283 2.055400 11 12 13 14 15 11 C 0.000000 12 H 2.776528 0.000000 13 H 4.677188 2.490092 0.000000 14 H 1.098475 2.517396 4.797975 0.000000 15 O 1.555431 3.745465 5.330848 2.071345 0.000000 16 H 1.098198 3.664051 5.533842 1.813707 2.128003 17 H 3.840598 5.554524 5.927234 4.927749 3.646504 18 O 3.879439 6.265163 7.346978 4.663448 2.737719 19 S 2.805150 4.907467 5.937973 3.605175 1.614594 16 17 18 19 16 H 0.000000 17 H 3.738812 0.000000 18 O 3.785928 2.951991 0.000000 19 S 3.059292 2.610909 1.446530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427888 0.7158756 0.6031198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5613114588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000043 -0.000012 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527430098861E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-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 0.001962957 0.001903091 0.001396675 2 6 -0.001709465 0.000538501 0.002956992 3 6 -0.001517854 -0.001597508 -0.008818698 4 6 -0.002801497 -0.002081516 -0.008918214 5 6 -0.003477853 0.000180161 0.003656009 6 6 0.000174056 -0.001942425 0.002509549 7 1 0.000685999 -0.000858651 0.000077451 8 1 -0.000080911 -0.000042298 0.000085702 9 1 0.000096508 -0.000004714 0.000134151 10 6 -0.017333007 0.007513530 -0.021658129 11 6 -0.025697070 -0.008745858 -0.023631981 12 1 -0.000204314 -0.000027168 0.000225212 13 1 -0.000132299 0.000211206 0.000153904 14 1 -0.000945331 -0.000349947 -0.001156104 15 8 0.022772270 0.020141474 0.024194582 16 1 0.001054859 0.000582363 0.000042562 17 1 -0.001026785 0.000366364 -0.001700120 18 8 0.001309989 0.005929576 0.003769824 19 16 0.026869750 -0.021716181 0.026680634 ------------------------------------------------------------------- Cartesian Forces: Max 0.026869750 RMS 0.010111703 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002961690 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 3.23126 # 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 2.780135 -1.118453 -0.428794 2 6 0 1.597423 -1.542445 0.165396 3 6 0 0.647768 -0.597668 0.613565 4 6 0 0.933150 0.778025 0.480675 5 6 0 2.146015 1.196464 -0.101267 6 6 0 3.059409 0.253761 -0.563196 7 1 0 -1.120474 -0.539429 1.883261 8 1 0 3.496347 -1.849973 -0.802174 9 1 0 1.383515 -2.605000 0.263253 10 6 0 -0.724469 -0.985125 0.963527 11 6 0 -0.227817 1.694313 0.668336 12 1 0 2.351407 2.259846 -0.216910 13 1 0 3.985706 0.570985 -1.037903 14 1 0 -0.042540 2.745525 0.398662 15 8 0 -1.247280 1.285672 -0.378812 16 1 0 -0.729526 1.626742 1.645001 17 1 0 -0.911234 -2.059689 1.019897 18 8 0 -3.204229 -0.627237 -0.132830 19 16 0 -1.870911 -0.213569 -0.518359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389834 0.000000 3 C 2.429963 1.412552 0.000000 4 C 2.799128 2.434181 1.411253 0.000000 5 C 2.422442 2.806009 2.444307 1.408825 0.000000 6 C 1.406780 2.427881 2.815264 2.426004 1.391530 7 H 4.571173 3.368095 2.177659 2.814304 4.197812 8 H 1.089721 2.153295 3.418623 3.888708 3.405208 9 H 2.153903 1.088282 2.166431 3.419790 3.894279 10 C 3.773405 2.517698 1.468207 2.467701 3.759361 11 C 4.261822 3.749807 2.454145 1.490854 2.544645 12 H 3.411980 3.895134 3.428916 2.166534 1.089193 13 H 2.163011 3.408579 3.903194 3.415705 2.157075 14 H 4.856182 4.596800 3.420475 2.197670 2.727506 15 O 4.690670 4.048054 2.850086 2.398061 3.405795 16 H 4.914717 4.200913 2.812259 2.200106 3.391655 17 H 4.075640 2.700199 2.175569 3.427118 4.605032 18 O 6.011781 4.897184 3.923757 4.412376 5.652610 19 S 4.739100 3.776609 2.787926 3.137529 4.277599 6 7 8 9 10 6 C 0.000000 7 H 4.907721 0.000000 8 H 2.161879 5.499466 0.000000 9 H 3.415283 3.627805 2.483800 0.000000 10 C 4.264206 1.096072 4.656281 2.749178 0.000000 11 C 3.794432 2.694899 5.347313 4.609184 2.741020 12 H 2.155356 4.929566 4.306278 4.983383 4.624314 13 H 1.088119 5.986593 2.481144 4.307120 5.349107 14 H 4.093427 3.762565 5.923202 5.538961 3.834298 15 O 4.432426 2.909303 5.702060 4.740322 2.689186 16 H 4.595349 2.214025 5.994515 4.927658 2.699311 17 H 4.860478 1.760786 4.773960 2.477044 1.092130 18 O 6.339916 2.900753 6.844036 5.011569 2.734830 19 S 4.952622 2.537147 5.618347 4.113532 2.026231 11 12 13 14 15 11 C 0.000000 12 H 2.784939 0.000000 13 H 4.682616 2.489421 0.000000 14 H 1.100953 2.519086 4.797823 0.000000 15 O 1.517501 3.731725 5.322529 2.046224 0.000000 16 H 1.100069 3.655090 5.526844 1.810244 2.116652 17 H 3.831865 5.552739 5.927479 4.922463 3.641532 18 O 3.858820 6.261583 7.345071 4.653417 2.747614 19 S 2.783526 4.902716 5.931729 3.597236 1.629759 16 17 18 19 16 H 0.000000 17 H 3.743467 0.000000 18 O 3.790153 2.939137 0.000000 19 S 3.060985 2.587541 1.448272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530645 0.7182439 0.6039447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8568621440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574234719938E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-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 0.001585299 0.001416493 0.001798009 2 6 -0.001412539 0.000139390 0.002426327 3 6 -0.002645615 -0.001608727 -0.008869387 4 6 -0.003473131 -0.001631878 -0.008612477 5 6 -0.002968209 0.000172223 0.003120551 6 6 0.000046926 -0.001299358 0.002726653 7 1 0.000472282 -0.000775050 -0.000146909 8 1 -0.000033807 -0.000025309 0.000148205 9 1 0.000117187 -0.000029629 0.000173760 10 6 -0.014929504 0.006193500 -0.019772736 11 6 -0.018399796 -0.005814752 -0.017521573 12 1 -0.000166073 -0.000012854 0.000266637 13 1 -0.000103914 0.000189560 0.000206279 14 1 -0.000605434 -0.000184905 -0.000845117 15 8 0.014953958 0.016541128 0.017892220 16 1 0.000827915 0.000484556 -0.000069167 17 1 -0.000973814 0.000285522 -0.001627247 18 8 0.001848692 0.006557290 0.003807535 19 16 0.025859576 -0.020597201 0.024898438 ------------------------------------------------------------------- Cartesian Forces: Max 0.025859576 RMS 0.008532785 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 = 0.000006461 at pt 29 Maximum DWI gradient std dev = 0.003690612 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 3.50023 # 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 2.781317 -1.117435 -0.427083 2 6 0 1.596312 -1.542477 0.167196 3 6 0 0.645161 -0.598970 0.606007 4 6 0 0.930035 0.776750 0.473565 5 6 0 2.143717 1.196596 -0.098883 6 6 0 3.059402 0.252900 -0.560796 7 1 0 -1.116935 -0.546623 1.881543 8 1 0 3.496309 -1.850125 -0.800253 9 1 0 1.384755 -2.605434 0.265225 10 6 0 -0.736008 -0.980591 0.947707 11 6 0 -0.240331 1.690744 0.656059 12 1 0 2.349968 2.259795 -0.213992 13 1 0 3.984888 0.572750 -1.035490 14 1 0 -0.047007 2.744288 0.391707 15 8 0 -1.240310 1.295008 -0.369459 16 1 0 -0.722574 1.631153 1.644796 17 1 0 -0.920488 -2.057290 1.004104 18 8 0 -3.202894 -0.622855 -0.130363 19 16 0 -1.862916 -0.219908 -0.510847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392144 0.000000 3 C 2.428836 1.409769 0.000000 4 C 2.797561 2.432406 1.411133 0.000000 5 C 2.422599 2.805881 2.442661 1.406055 0.000000 6 C 1.404645 2.427752 2.813479 2.424567 1.393701 7 H 4.566393 3.360420 2.175940 2.814925 4.194371 8 H 1.089635 2.154203 3.416431 3.887010 3.406454 9 H 2.154952 1.088230 2.165417 3.418968 3.894102 10 C 3.778935 2.522822 1.473100 2.467541 3.758764 11 C 4.264906 3.750462 2.455482 1.496144 2.549079 12 H 3.411327 3.894942 3.428017 2.165264 1.089120 13 H 2.162283 3.409682 3.901437 3.413355 2.157852 14 H 4.856206 4.596439 3.420876 2.198299 2.726775 15 O 4.690063 4.047931 2.844941 2.385305 3.396253 16 H 4.911688 4.199103 2.814824 2.198387 3.383029 17 H 4.078601 2.701802 2.176336 3.426031 4.603662 18 O 6.011941 4.895573 3.917952 4.405080 5.647800 19 S 4.730906 3.764996 2.771553 3.124575 4.269579 6 7 8 9 10 6 C 0.000000 7 H 4.903676 0.000000 8 H 2.161236 5.493011 0.000000 9 H 3.414209 3.620724 2.482820 0.000000 10 C 4.266406 1.097944 4.660897 2.757451 0.000000 11 C 3.799522 2.697417 5.349867 4.609860 2.732542 12 H 2.156663 4.928151 4.306883 4.983146 4.623083 13 H 1.088193 5.982531 2.482814 4.307366 5.350963 14 H 4.094393 3.767552 5.923216 5.539446 3.828652 15 O 4.428332 2.910985 5.702018 4.744180 2.677237 16 H 4.589941 2.225821 5.991372 4.928766 2.703206 17 H 4.860598 1.758012 4.775638 2.482046 1.093844 18 O 6.337868 2.899104 6.843557 5.013346 2.715831 19 S 4.945226 2.527204 5.609158 4.103705 1.993976 11 12 13 14 15 11 C 0.000000 12 H 2.791139 0.000000 13 H 4.686547 2.488764 0.000000 14 H 1.103272 2.519344 4.796733 0.000000 15 O 1.486019 3.720898 5.316762 2.025773 0.000000 16 H 1.101686 3.645655 5.519452 1.807122 2.106719 17 H 3.825116 5.551294 5.927881 4.918653 3.636875 18 O 3.840311 6.257072 7.342543 4.644334 2.754469 19 S 2.764968 4.897494 5.924557 3.591460 1.643958 16 17 18 19 16 H 0.000000 17 H 3.748903 0.000000 18 O 3.792589 2.924722 0.000000 19 S 3.061634 2.561098 1.450061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633266 0.7208248 0.6048021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1530556505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 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) = -0.611657212052E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-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 0.001181748 0.000958134 0.002196771 2 6 -0.001179402 -0.000208783 0.001783778 3 6 -0.003454974 -0.001463468 -0.008773412 4 6 -0.003786498 -0.001316671 -0.008001771 5 6 -0.002411383 0.000127742 0.002462248 6 6 -0.000049238 -0.000714194 0.002875622 7 1 0.000283109 -0.000700582 -0.000300430 8 1 0.000023151 -0.000005255 0.000228845 9 1 0.000124307 -0.000048128 0.000211052 10 6 -0.011984864 0.004435377 -0.016985751 11 6 -0.010942139 -0.002579701 -0.011055467 12 1 -0.000120779 -0.000001557 0.000306100 13 1 -0.000060993 0.000155961 0.000268290 14 1 -0.000277931 -0.000028569 -0.000538861 15 8 0.006810940 0.012590069 0.011278364 16 1 0.000613943 0.000384980 -0.000091837 17 1 -0.000839759 0.000167840 -0.001458950 18 8 0.002317749 0.007089496 0.003872037 19 16 0.023753013 -0.018842689 0.021723372 ------------------------------------------------------------------- Cartesian Forces: Max 0.023753013 RMS 0.006885847 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 = 0.000004925 at pt 33 Maximum DWI gradient std dev = 0.004423044 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26853 NET REACTION COORDINATE UP TO THIS POINT = 3.76876 # 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 2.782427 -1.116585 -0.424452 2 6 0 1.595085 -1.542856 0.168766 3 6 0 0.641145 -0.600437 0.596452 4 6 0 0.925852 0.775418 0.465186 5 6 0 2.141358 1.196707 -0.096563 6 6 0 3.059328 0.252349 -0.557570 7 1 0 -1.114448 -0.555082 1.877986 8 1 0 3.497051 -1.850066 -0.796594 9 1 0 1.386339 -2.606188 0.268172 10 6 0 -0.747474 -0.976876 0.930775 11 6 0 -0.249025 1.689455 0.646772 12 1 0 2.348726 2.259849 -0.209783 13 1 0 3.984483 0.574520 -1.031504 14 1 0 -0.048968 2.744565 0.386330 15 8 0 -1.237547 1.303963 -0.362370 16 1 0 -0.716002 1.635678 1.644395 17 1 0 -0.930129 -2.055874 0.986489 18 8 0 -3.200847 -0.616798 -0.127092 19 16 0 -1.853664 -0.227255 -0.502734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394058 0.000000 3 C 2.427704 1.407505 0.000000 4 C 2.796069 2.431077 1.411122 0.000000 5 C 2.422768 2.806069 2.441442 1.403745 0.000000 6 C 1.402988 2.427825 2.811872 2.423087 1.395353 7 H 4.560937 3.352417 2.174050 2.815859 4.191406 8 H 1.089573 2.154941 3.414432 3.885398 3.407458 9 H 2.155854 1.088178 2.164745 3.418497 3.894239 10 C 3.783697 2.527563 1.477071 2.467251 3.758356 11 C 4.267445 3.751942 2.457344 1.499591 2.551328 12 H 3.410936 3.895105 3.427402 2.164183 1.089077 13 H 2.161779 3.410741 3.899831 3.411109 2.158319 14 H 4.856197 4.596981 3.421907 2.198644 2.725175 15 O 4.692878 4.050961 2.841753 2.375816 3.391041 16 H 4.908573 4.197819 2.817844 2.196877 3.374632 17 H 4.081187 2.703435 2.177000 3.425294 4.602860 18 O 6.011471 4.893474 3.909564 4.395305 5.641710 19 S 4.721269 3.751745 2.751644 3.109330 4.260616 6 7 8 9 10 6 C 0.000000 7 H 4.899417 0.000000 8 H 2.160759 5.486008 0.000000 9 H 3.413499 3.612821 2.482046 0.000000 10 C 4.268244 1.099905 4.665003 2.765295 0.000000 11 C 3.802751 2.702368 5.352064 4.611974 2.727349 12 H 2.157769 4.927087 4.307481 4.983267 4.622090 13 H 1.088265 5.978314 2.484229 4.307716 5.352456 14 H 4.094337 3.774646 5.923191 5.541176 3.825370 15 O 4.427994 2.913828 5.705511 4.750962 2.667324 16 H 4.584253 2.238917 5.988209 4.930239 2.708446 17 H 4.860841 1.755312 4.777202 2.486935 1.095767 18 O 6.334866 2.894341 6.843319 5.015594 2.695882 19 S 4.936651 2.514307 5.599108 4.092828 1.959728 11 12 13 14 15 11 C 0.000000 12 H 2.794162 0.000000 13 H 4.688526 2.488224 0.000000 14 H 1.105038 2.517784 4.794589 0.000000 15 O 1.464291 3.714614 5.315019 2.012115 0.000000 16 H 1.102820 3.635949 5.511902 1.804797 2.099797 17 H 3.821885 5.550443 5.928295 4.917403 3.633515 18 O 3.825039 6.251376 7.339358 4.636454 2.756669 19 S 2.751365 4.891992 5.916621 3.588743 1.656481 16 17 18 19 16 H 0.000000 17 H 3.755829 0.000000 18 O 3.792923 2.909840 0.000000 19 S 3.061854 2.532697 1.451811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729203 0.7235796 0.6056570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4276916309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640523158218E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838652 0.000578498 0.002528154 2 6 -0.001039026 -0.000455169 0.001068407 3 6 -0.003741890 -0.001218958 -0.008412435 4 6 -0.003728094 -0.001051683 -0.007125383 5 6 -0.001872626 0.000067012 0.001758265 6 6 -0.000067294 -0.000294412 0.002925946 7 1 0.000156281 -0.000642790 -0.000346057 8 1 0.000084545 0.000012054 0.000321532 9 1 0.000113127 -0.000056758 0.000229679 10 6 -0.008649336 0.002317950 -0.013323114 11 6 -0.005195095 0.000017395 -0.005979924 12 1 -0.000073565 0.000004322 0.000328337 13 1 -0.000005401 0.000112449 0.000333165 14 1 -0.000041295 0.000077750 -0.000304589 15 8 0.000300952 0.009145988 0.006167776 16 1 0.000442414 0.000303970 -0.000063647 17 1 -0.000624251 0.000020924 -0.001196940 18 8 0.002606601 0.007446170 0.003967938 19 16 0.020495302 -0.016384710 0.017122890 ------------------------------------------------------------------- Cartesian Forces: Max 0.020495302 RMS 0.005432598 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 = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004154094 at pt 35 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26812 NET REACTION COORDINATE UP TO THIS POINT = 4.03689 # 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 2.783492 -1.115955 -0.420671 2 6 0 1.593659 -1.543620 0.169764 3 6 0 0.635960 -0.601968 0.584886 4 6 0 0.920719 0.774083 0.455681 5 6 0 2.139006 1.196775 -0.094529 6 6 0 3.059289 0.252076 -0.553390 7 1 0 -1.112597 -0.565247 1.873463 8 1 0 3.499031 -1.849769 -0.790308 9 1 0 1.388051 -2.607245 0.271993 10 6 0 -0.757514 -0.975167 0.914458 11 6 0 -0.253989 1.690594 0.640387 12 1 0 2.347868 2.259977 -0.204246 13 1 0 3.984942 0.576048 -1.025283 14 1 0 -0.048617 2.746322 0.382292 15 8 0 -1.239503 1.312386 -0.357360 16 1 0 -0.709762 1.640411 1.644069 17 1 0 -0.938452 -2.056518 0.968683 18 8 0 -3.198034 -0.608688 -0.122751 19 16 0 -1.843663 -0.235284 -0.494956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395425 0.000000 3 C 2.426359 1.405782 0.000000 4 C 2.794666 2.430297 1.411133 0.000000 5 C 2.422900 2.806602 2.440538 1.402007 0.000000 6 C 1.401851 2.428074 2.810264 2.421610 1.396398 7 H 4.554760 3.344193 2.172379 2.817496 4.189348 8 H 1.089546 2.155436 3.412527 3.883913 3.408108 9 H 2.156615 1.088129 2.164412 3.418409 3.894719 10 C 3.786966 2.530953 1.479752 2.467148 3.758353 11 C 4.269525 3.754388 2.459863 1.501349 2.551546 12 H 3.410795 3.895647 3.426964 2.163363 1.089064 13 H 2.161460 3.411651 3.898210 3.409095 2.158490 14 H 4.856210 4.598461 3.423556 2.198801 2.722894 15 O 4.699503 4.057269 2.840763 2.370098 3.390689 16 H 4.905459 4.197307 2.821542 2.195737 3.366753 17 H 4.082626 2.704242 2.177566 3.425200 4.602726 18 O 6.010385 4.890806 3.898757 4.383009 5.634225 19 S 4.710802 3.737483 2.729294 3.092627 4.251210 6 7 8 9 10 6 C 0.000000 7 H 4.895126 0.000000 8 H 2.160383 5.478392 0.000000 9 H 3.413211 3.603845 2.481631 0.000000 10 C 4.269506 1.101730 4.667904 2.771261 0.000000 11 C 3.804240 2.710443 5.354084 4.615563 2.726708 12 H 2.158631 4.926822 4.307976 4.983764 4.621802 13 H 1.088336 5.974126 2.485138 4.308146 5.353480 14 H 4.093390 3.784459 5.923247 5.544083 3.825601 15 O 4.431963 2.918592 5.713175 4.760633 2.661340 16 H 4.578433 2.253846 5.985106 4.932139 2.715854 17 H 4.860889 1.752953 4.777871 2.490239 1.097725 18 O 6.330912 2.887179 6.843726 5.018189 2.676985 19 S 4.927460 2.500549 5.589112 4.081468 1.927070 11 12 13 14 15 11 C 0.000000 12 H 2.794148 0.000000 13 H 4.688838 2.487917 0.000000 14 H 1.106053 2.514696 4.791759 0.000000 15 O 1.452507 3.713570 5.318189 2.005360 0.000000 16 H 1.103461 3.626187 5.504412 1.803395 2.096174 17 H 3.823234 5.550477 5.928416 4.919648 3.632979 18 O 3.812673 6.244430 7.335755 4.629253 2.753436 19 S 2.743186 4.886693 5.908649 3.589112 1.667100 16 17 18 19 16 H 0.000000 17 H 3.765068 0.000000 18 O 3.790989 2.897093 0.000000 19 S 3.062579 2.505702 1.453372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809907 0.7263719 0.6064431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6575121746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662761843916E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 0.000663039 0.000301283 0.002707968 2 6 -0.000948145 -0.000575455 0.000362106 3 6 -0.003413596 -0.000958049 -0.007646184 4 6 -0.003401910 -0.000778524 -0.006149845 5 6 -0.001444465 0.000017793 0.001121671 6 6 0.000019836 -0.000093580 0.002884961 7 1 0.000111970 -0.000597550 -0.000285601 8 1 0.000140086 0.000020991 0.000405539 9 1 0.000085198 -0.000054957 0.000210119 10 6 -0.005357742 0.000178839 -0.009278486 11 6 -0.002197268 0.001310253 -0.003283119 12 1 -0.000035705 0.000003242 0.000314909 13 1 0.000052362 0.000068508 0.000389741 14 1 0.000059459 0.000117865 -0.000192121 15 8 -0.003390458 0.006701267 0.003571539 16 1 0.000328006 0.000251098 -0.000039721 17 1 -0.000367881 -0.000121819 -0.000886089 18 8 0.002637441 0.007572601 0.004038263 19 16 0.016459775 -0.013363805 0.011754348 ------------------------------------------------------------------- Cartesian Forces: Max 0.016459775 RMS 0.004217020 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 = 0.000001738 at pt 33 Maximum DWI gradient std dev = 0.003463540 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.30512 # 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 2.784748 -1.115570 -0.415656 2 6 0 1.592041 -1.544736 0.169823 3 6 0 0.630327 -0.603505 0.571846 4 6 0 0.914841 0.772860 0.445205 5 6 0 2.136637 1.196792 -0.092977 6 6 0 3.059491 0.251932 -0.548132 7 1 0 -1.110356 -0.577467 1.869365 8 1 0 3.502692 -1.849317 -0.780749 9 1 0 1.389553 -2.608530 0.275973 10 6 0 -0.764799 -0.976539 0.900675 11 6 0 -0.256894 1.693327 0.635408 12 1 0 2.347399 2.260105 -0.197908 13 1 0 3.986719 0.577169 -1.016217 14 1 0 -0.047215 2.748965 0.378301 15 8 0 -1.245480 1.320404 -0.353137 16 1 0 -0.703591 1.645557 1.643685 17 1 0 -0.943675 -2.060103 0.952526 18 8 0 -3.194569 -0.598240 -0.117138 19 16 0 -1.833661 -0.243436 -0.488605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396252 0.000000 3 C 2.424645 1.404433 0.000000 4 C 2.793528 2.430162 1.411158 0.000000 5 C 2.423053 2.807423 2.439678 1.400765 0.000000 6 C 1.401106 2.428351 2.808374 2.420249 1.396991 7 H 4.547825 3.335716 2.171223 2.820113 4.188286 8 H 1.089550 2.155677 3.410578 3.882749 3.408506 9 H 2.157279 1.088084 2.164276 3.418741 3.895476 10 C 3.788316 2.532131 1.481100 2.467598 3.758862 11 C 4.271560 3.757709 2.463054 1.502132 2.550702 12 H 3.410846 3.896487 3.426532 2.162803 1.089067 13 H 2.161197 3.412280 3.896319 3.407416 2.158497 14 H 4.856440 4.600705 3.425722 2.198868 2.720396 15 O 4.709630 4.066207 2.841772 2.367307 3.394359 16 H 4.902368 4.197638 2.826031 2.194830 3.359208 17 H 4.082304 2.703347 2.178090 3.425950 4.603125 18 O 6.009075 4.887723 3.886458 4.368455 5.625343 19 S 4.700600 3.723217 2.706555 3.075568 4.241938 6 7 8 9 10 6 C 0.000000 7 H 4.890789 0.000000 8 H 2.160043 5.470002 0.000000 9 H 3.413223 3.593558 2.481617 0.000000 10 C 4.270056 1.103190 4.669090 2.773964 0.000000 11 C 3.804838 2.721682 5.356333 4.620168 2.730663 12 H 2.159280 4.927627 4.308335 4.984541 4.622610 13 H 1.088409 5.969920 2.485470 4.308562 5.354008 14 H 4.092074 3.797194 5.923633 5.547750 3.829775 15 O 4.439868 2.925694 5.724955 4.772390 2.660648 16 H 4.572421 2.271172 5.982042 4.934485 2.726022 17 H 4.860332 1.751167 4.776908 2.490472 1.099453 18 O 6.326280 2.879335 6.845355 5.020954 2.661361 19 S 4.918523 2.488929 5.580400 4.070302 1.900002 11 12 13 14 15 11 C 0.000000 12 H 2.792489 0.000000 13 H 4.688488 2.487825 0.000000 14 H 1.106544 2.511011 4.788945 0.000000 15 O 1.446926 3.716976 5.326160 2.002904 0.000000 16 H 1.103831 3.616307 5.496866 1.802646 2.094436 17 H 3.828899 5.551474 5.927895 4.925496 3.636437 18 O 3.800992 6.236191 7.332178 4.621155 2.745149 19 S 2.738731 4.881955 5.901575 3.591292 1.676277 16 17 18 19 16 H 0.000000 17 H 3.777202 0.000000 18 O 3.786831 2.889247 0.000000 19 S 3.064638 2.483790 1.454629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871881 0.7290418 0.6070953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8345624199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680040584824E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-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 0.000700191 0.000107842 0.002693928 2 6 -0.000795227 -0.000595646 -0.000243749 3 6 -0.002640223 -0.000755610 -0.006453833 4 6 -0.002946983 -0.000530309 -0.005230917 5 6 -0.001154840 -0.000015201 0.000601933 6 6 0.000194742 -0.000045797 0.002799337 7 1 0.000123428 -0.000548611 -0.000181060 8 1 0.000181035 0.000023149 0.000454365 9 1 0.000051233 -0.000047645 0.000147093 10 6 -0.002646625 -0.001485209 -0.005688854 11 6 -0.001182867 0.001513447 -0.002292394 12 1 -0.000017712 -0.000002533 0.000259465 13 1 0.000099367 0.000036564 0.000429534 14 1 0.000057926 0.000108808 -0.000178201 15 8 -0.004899628 0.004973009 0.002729959 16 1 0.000258110 0.000214305 -0.000038426 17 1 -0.000137908 -0.000218519 -0.000597929 18 8 0.002424102 0.007465244 0.003986272 19 16 0.012331878 -0.010197287 0.006803476 ------------------------------------------------------------------- Cartesian Forces: Max 0.012331878 RMS 0.003222498 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 = 0.000001003 at pt 33 Maximum DWI gradient std dev = 0.003493193 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.57340 # 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 2.786642 -1.115445 -0.409549 2 6 0 1.590493 -1.546131 0.168695 3 6 0 0.625180 -0.605092 0.558442 4 6 0 0.908507 0.771785 0.433967 5 6 0 2.134188 1.196744 -0.092096 6 6 0 3.060227 0.251794 -0.541691 7 1 0 -1.106919 -0.591499 1.866573 8 1 0 3.508328 -1.848799 -0.768047 9 1 0 1.390612 -2.609976 0.278835 10 6 0 -0.768713 -0.981201 0.890403 11 6 0 -0.259334 1.696521 0.630464 12 1 0 2.347005 2.260147 -0.191909 13 1 0 3.990126 0.577975 -1.003962 14 1 0 -0.046175 2.751669 0.372954 15 8 0 -1.254580 1.327871 -0.348592 16 1 0 -0.697301 1.651072 1.642986 17 1 0 -0.944974 -2.066633 0.939074 18 8 0 -3.190757 -0.585400 -0.110270 19 16 0 -1.824412 -0.251107 -0.484335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396649 0.000000 3 C 2.422681 1.403312 0.000000 4 C 2.792946 2.430681 1.411226 0.000000 5 C 2.423364 2.808377 2.438631 1.399866 0.000000 6 C 1.400590 2.428436 2.806065 2.419131 1.397360 7 H 4.540382 3.327182 2.170612 2.823623 4.187956 8 H 1.089569 2.155733 3.408654 3.882186 3.408887 9 H 2.157869 1.088049 2.164169 3.419474 3.896360 10 C 3.787934 2.530979 1.481416 2.468676 3.759731 11 C 4.273962 3.761633 2.466774 1.502532 2.549670 12 H 3.411050 3.897447 3.425974 2.162456 1.089072 13 H 2.160873 3.412506 3.894049 3.406109 2.158445 14 H 4.857132 4.603422 3.428261 2.198882 2.718096 15 O 4.722815 4.076998 2.844742 2.366554 3.400990 16 H 4.899426 4.198767 2.831160 2.193967 3.351754 17 H 4.080257 2.700555 2.178616 3.427411 4.603714 18 O 6.008312 4.884790 3.874138 4.352254 5.615283 19 S 4.691960 3.710136 2.685739 3.059156 4.233277 6 7 8 9 10 6 C 0.000000 7 H 4.886306 0.000000 8 H 2.159751 5.461001 0.000000 9 H 3.413298 3.582293 2.481950 0.000000 10 C 4.269888 1.104156 4.668646 2.773014 0.000000 11 C 3.805348 2.735215 5.359143 4.625136 2.738107 12 H 2.159749 4.929383 4.308601 4.985417 4.624438 13 H 1.088486 5.965527 2.485362 4.308838 5.354082 14 H 4.090927 3.812198 5.924583 5.551618 3.837204 15 O 4.451156 2.934748 5.740424 4.785117 2.665144 16 H 4.566159 2.290612 5.979088 4.937289 2.738675 17 H 4.858951 1.750000 4.774266 2.487187 1.100727 18 O 6.321536 2.872338 6.848839 5.023868 2.650341 19 S 4.910794 2.481418 5.574157 4.059935 1.880809 11 12 13 14 15 11 C 0.000000 12 H 2.790515 0.000000 13 H 4.688327 2.487766 0.000000 14 H 1.106836 2.507584 4.786708 0.000000 15 O 1.443942 3.723587 5.338427 2.002017 0.000000 16 H 1.104120 3.606329 5.489066 1.802293 2.093180 17 H 3.837534 5.553131 5.926598 4.934001 3.643707 18 O 3.788019 6.226605 7.329203 4.610633 2.732433 19 S 2.735964 4.877769 5.896291 3.593569 1.684134 16 17 18 19 16 H 0.000000 17 H 3.791855 0.000000 18 O 3.780613 2.887684 0.000000 19 S 3.068250 2.468935 1.455533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918377 0.7313880 0.6075425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9598729102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693685407076E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-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 0.000895505 -0.000013885 0.002517103 2 6 -0.000516220 -0.000559653 -0.000666534 3 6 -0.001752264 -0.000645604 -0.005051476 4 6 -0.002451685 -0.000379525 -0.004409724 5 6 -0.000960933 -0.000049132 0.000186316 6 6 0.000419218 -0.000039753 0.002698865 7 1 0.000140145 -0.000481180 -0.000098473 8 1 0.000203739 0.000025063 0.000454641 9 1 0.000026396 -0.000041946 0.000059789 10 6 -0.000870269 -0.002327200 -0.003239064 11 6 -0.000966957 0.001190824 -0.001981391 12 1 -0.000021261 -0.000007932 0.000174310 13 1 0.000129087 0.000022687 0.000449050 14 1 0.000017616 0.000074945 -0.000199583 15 8 -0.005298302 0.003581564 0.002500471 16 1 0.000212063 0.000177565 -0.000048298 17 1 0.000013707 -0.000250073 -0.000389092 18 8 0.002035223 0.007135271 0.003761961 19 16 0.008745191 -0.007412037 0.003281129 ------------------------------------------------------------------- Cartesian Forces: Max 0.008745191 RMS 0.002491310 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003273175 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 4.84171 # 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 2.789617 -1.115523 -0.402695 2 6 0 1.589499 -1.547702 0.166438 3 6 0 0.621230 -0.606851 0.545885 4 6 0 0.902139 0.770731 0.422401 5 6 0 2.131663 1.196588 -0.092062 6 6 0 3.061792 0.251672 -0.534105 7 1 0 -1.102376 -0.606294 1.864852 8 1 0 3.515907 -1.848190 -0.753255 9 1 0 1.391367 -2.611555 0.279427 10 6 0 -0.769722 -0.988169 0.883091 11 6 0 -0.262007 1.699269 0.625011 12 1 0 2.346136 2.260054 -0.187614 13 1 0 3.995221 0.578800 -0.988722 14 1 0 -0.046259 2.753720 0.365713 15 8 0 -1.265951 1.334319 -0.343417 16 1 0 -0.690930 1.656519 1.641826 17 1 0 -0.943006 -2.075038 0.928111 18 8 0 -3.187068 -0.570582 -0.102476 19 16 0 -1.816497 -0.257880 -0.482000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396772 0.000000 3 C 2.420837 1.402400 0.000000 4 C 2.793082 2.431689 1.411343 0.000000 5 C 2.423892 2.809250 2.437370 1.399198 0.000000 6 C 1.400203 2.428199 2.803530 2.418352 1.397644 7 H 4.533066 3.319195 2.170367 2.827533 4.187947 8 H 1.089583 2.155731 3.407029 3.882357 3.409396 9 H 2.158357 1.088029 2.164013 3.420475 3.897178 10 C 3.786602 2.528358 1.481168 2.470037 3.760601 11 C 4.276872 3.765791 2.470740 1.502820 2.548830 12 H 3.411371 3.898315 3.425269 2.162251 1.089078 13 H 2.160472 3.412316 3.891607 3.405182 2.158359 14 H 4.858361 4.606261 3.430952 2.198844 2.716166 15 O 4.738446 4.088960 2.849640 2.367429 3.409682 16 H 4.896783 4.200495 2.836493 2.193054 3.344388 17 H 4.077276 2.696629 2.179106 3.429096 4.604115 18 O 6.008981 4.882896 3.863265 4.335461 5.604631 19 S 4.685950 3.699314 2.668490 3.044168 4.225576 6 7 8 9 10 6 C 0.000000 7 H 4.881741 0.000000 8 H 2.159552 5.452094 0.000000 9 H 3.413242 3.571191 2.482505 0.000000 10 C 4.269209 1.104691 4.667320 2.769495 0.000000 11 C 3.806143 2.749372 5.362529 4.629934 2.747127 12 H 2.160051 4.931613 4.308826 4.986210 4.626655 13 H 1.088568 5.960942 2.485049 4.308901 5.353855 14 H 4.090219 3.827857 5.926102 5.555213 3.846142 15 O 4.465182 2.944348 5.758689 4.797833 2.672923 16 H 4.559736 2.310704 5.976360 4.940501 2.752501 17 H 4.856960 1.749313 4.770781 2.481519 1.101517 18 O 6.317488 2.866634 6.854609 5.027275 2.643725 19 S 4.905106 2.477716 5.571104 4.050920 1.868833 11 12 13 14 15 11 C 0.000000 12 H 2.788772 0.000000 13 H 4.688665 2.487543 0.000000 14 H 1.107090 2.504682 4.785220 0.000000 15 O 1.441855 3.732082 5.354173 2.001303 0.000000 16 H 1.104407 3.596509 5.480992 1.802197 2.091806 17 H 3.847210 5.554847 5.924795 4.943415 3.653053 18 O 3.773254 6.215794 7.327468 4.597267 2.716135 19 S 2.733560 4.873825 5.893460 3.594732 1.690386 16 17 18 19 16 H 0.000000 17 H 3.807552 0.000000 18 O 3.772701 2.891593 0.000000 19 S 3.072859 2.460379 1.456120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958711 0.7332094 0.6077189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0410585231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000278 -0.000172 0.000133 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704795694189E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001132382 -0.000058366 0.002265538 2 6 -0.000162907 -0.000499707 -0.000871511 3 6 -0.001015090 -0.000610116 -0.003783009 4 6 -0.001966958 -0.000340413 -0.003679801 5 6 -0.000807784 -0.000090945 -0.000132211 6 6 0.000647836 -0.000008328 0.002574932 7 1 0.000137487 -0.000399747 -0.000059495 8 1 0.000210777 0.000029393 0.000418207 9 1 0.000019879 -0.000039891 -0.000018897 10 6 0.000025714 -0.002430784 -0.001970437 11 6 -0.000907239 0.000748050 -0.001822105 12 1 -0.000037075 -0.000009643 0.000084179 13 1 0.000142629 0.000023213 0.000448058 14 1 -0.000018213 0.000036767 -0.000212655 15 8 -0.005152283 0.002442614 0.002322716 16 1 0.000178053 0.000137728 -0.000059182 17 1 0.000081500 -0.000233056 -0.000268604 18 8 0.001552419 0.006609344 0.003409902 19 16 0.005938872 -0.005306113 0.001354374 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609344 RMS 0.001985356 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003181237 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26862 NET REACTION COORDINATE UP TO THIS POINT = 5.11033 # 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 2.793928 -1.115648 -0.395346 2 6 0 1.589486 -1.549360 0.163378 3 6 0 0.618642 -0.608914 0.534621 4 6 0 0.896099 0.769480 0.410874 5 6 0 2.129132 1.196281 -0.092926 6 6 0 3.064398 0.251693 -0.525507 7 1 0 -1.097262 -0.620829 1.863370 8 1 0 3.525221 -1.847350 -0.737425 9 1 0 1.392337 -2.613274 0.277506 10 6 0 -0.768897 -0.996104 0.877300 11 6 0 -0.264944 1.701116 0.619014 12 1 0 2.344368 2.259844 -0.185834 13 1 0 4.001885 0.580017 -0.971014 14 1 0 -0.047432 2.754760 0.356861 15 8 0 -1.278744 1.339469 -0.337766 16 1 0 -0.684520 1.661437 1.640173 17 1 0 -0.939193 -2.084051 0.918522 18 8 0 -3.183962 -0.554388 -0.094109 19 16 0 -1.810186 -0.263702 -0.480919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.419398 1.401712 0.000000 4 C 2.793825 2.432912 1.411477 0.000000 5 C 2.424547 2.809885 2.436006 1.398693 0.000000 6 C 1.399898 2.427698 2.801113 2.417940 1.397890 7 H 4.526368 3.312213 2.170263 2.831288 4.187911 8 H 1.089585 2.155764 3.405881 3.883127 3.410006 9 H 2.158720 1.088029 2.163832 3.421559 3.897794 10 C 3.785188 2.525420 1.480747 2.471246 3.761179 11 C 4.280162 3.769895 2.474689 1.503093 2.548198 12 H 3.411736 3.898952 3.424464 2.162111 1.089093 13 H 2.160054 3.411856 3.889322 3.404617 2.158246 14 H 4.859959 4.608946 3.433593 2.198751 2.714515 15 O 4.755794 4.101612 2.856104 2.369661 3.419659 16 H 4.894399 4.202528 2.841649 2.192058 3.337160 17 H 4.074341 2.692648 2.179509 3.430546 4.604153 18 O 6.011732 4.882834 3.854616 4.319089 5.594086 19 S 4.683055 3.691314 2.655127 3.030964 4.219042 6 7 8 9 10 6 C 0.000000 7 H 4.877237 0.000000 8 H 2.159456 5.443881 0.000000 9 H 3.413012 3.561307 2.483127 0.000000 10 C 4.268374 1.104984 4.665984 2.765126 0.000000 11 C 3.807266 2.762717 5.366274 4.634347 2.756026 12 H 2.160206 4.933794 4.309027 4.986815 4.628592 13 H 1.088648 5.956262 2.484730 4.308788 5.353577 14 H 4.089915 3.842696 5.927962 5.558329 3.854913 15 O 4.481226 2.953083 5.778722 4.810136 2.681647 16 H 4.553233 2.330002 5.973816 4.944022 2.766156 17 H 4.854860 1.748926 4.767514 2.475280 1.101966 18 O 6.314892 2.861897 6.862852 5.031860 2.640319 19 S 4.901957 2.476185 5.571383 4.043742 1.861573 11 12 13 14 15 11 C 0.000000 12 H 2.787196 0.000000 13 H 4.689443 2.487104 0.000000 14 H 1.107339 2.502032 4.784321 0.000000 15 O 1.440142 3.741271 5.372412 2.000421 0.000000 16 H 1.104710 3.586997 5.472674 1.802256 2.090217 17 H 3.856399 5.556150 5.922994 4.952252 3.662519 18 O 3.757194 6.204090 7.327498 4.581664 2.697390 19 S 2.730960 4.869874 5.893405 3.594481 1.695016 16 17 18 19 16 H 0.000000 17 H 3.822868 0.000000 18 O 3.763618 2.899013 0.000000 19 S 3.077713 2.455756 1.456496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003265 0.7343995 0.6075821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0895441806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000027 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) = -0.714065360788E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 0.001320170 -0.000036011 0.002020609 2 6 0.000172652 -0.000429989 -0.000897211 3 6 -0.000506510 -0.000607725 -0.002845110 4 6 -0.001524057 -0.000363910 -0.003050433 5 6 -0.000659381 -0.000126882 -0.000346942 6 6 0.000834724 0.000055711 0.002409571 7 1 0.000122857 -0.000321022 -0.000050126 8 1 0.000208194 0.000034915 0.000369619 9 1 0.000029120 -0.000037854 -0.000067976 10 6 0.000368722 -0.002157313 -0.001441323 11 6 -0.000813549 0.000364417 -0.001663590 12 1 -0.000052358 -0.000008848 0.000011142 13 1 0.000143722 0.000030234 0.000429139 14 1 -0.000036280 0.000005265 -0.000207461 15 8 -0.004673397 0.001577049 0.002081534 16 1 0.000152033 0.000099864 -0.000066781 17 1 0.000095772 -0.000196648 -0.000207830 18 8 0.001046904 0.005933787 0.003014858 19 16 0.003770661 -0.003815040 0.000508311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933787 RMS 0.001614687 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003651958 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.37921 # 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 2.799658 -1.115626 -0.387530 2 6 0 1.590683 -1.551038 0.159899 3 6 0 0.617227 -0.611367 0.524361 4 6 0 0.890616 0.767871 0.399520 5 6 0 2.126720 1.195837 -0.094600 6 6 0 3.068131 0.252006 -0.516066 7 1 0 -1.091882 -0.634677 1.861476 8 1 0 3.536133 -1.846123 -0.720938 9 1 0 1.394123 -2.615116 0.273635 10 6 0 -0.767135 -1.004165 0.871806 11 6 0 -0.267914 1.701960 0.612590 12 1 0 2.341638 2.259574 -0.186585 13 1 0 4.009929 0.581878 -0.951396 14 1 0 -0.049271 2.754747 0.346938 15 8 0 -1.292136 1.343327 -0.331894 16 1 0 -0.678000 1.665566 1.638058 17 1 0 -0.934671 -2.092938 0.909221 18 8 0 -3.181808 -0.537386 -0.085354 19 16 0 -1.805645 -0.268677 -0.480455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396740 0.000000 3 C 2.418435 1.401225 0.000000 4 C 2.794898 2.434102 1.411603 0.000000 5 C 2.425184 2.810236 2.434679 1.398307 0.000000 6 C 1.399649 2.427086 2.799076 2.417848 1.398107 7 H 4.520335 3.306242 2.170132 2.834564 4.187650 8 H 1.089579 2.155858 3.405203 3.884219 3.410611 9 H 2.158967 1.088042 2.163664 3.422568 3.898161 10 C 3.784226 2.522933 1.480361 2.472105 3.761429 11 C 4.283577 3.773766 2.478455 1.503366 2.547655 12 H 3.412058 3.899327 3.423644 2.161981 1.089123 13 H 2.159681 3.411313 3.887431 3.404363 2.158129 14 H 4.861649 4.611314 3.436047 2.198597 2.712950 15 O 4.774131 4.114591 2.863506 2.372872 3.430253 16 H 4.892049 4.204571 2.846464 2.190979 3.330046 17 H 4.072090 2.689341 2.179808 3.431574 4.603891 18 O 6.016943 4.885111 3.848362 4.303885 5.584318 19 S 4.683458 3.686400 2.645260 3.019704 4.213927 6 7 8 9 10 6 C 0.000000 7 H 4.872845 0.000000 8 H 2.159431 5.436450 0.000000 9 H 3.412670 3.552971 2.483694 0.000000 10 C 4.267718 1.105182 4.665174 2.761161 0.000000 11 C 3.808598 2.774620 5.370099 4.638362 2.763970 12 H 2.160250 4.935616 4.309188 4.987203 4.629974 13 H 1.088721 5.951532 2.484509 4.308586 5.353498 14 H 4.089827 3.856042 5.929881 5.560953 3.862672 15 O 4.498536 2.960316 5.799667 4.822025 2.689840 16 H 4.546636 2.347836 5.971243 4.947685 2.778948 17 H 4.853105 1.748723 4.765127 2.469802 1.102223 18 O 6.314300 2.857866 6.873681 5.038351 2.639068 19 S 4.901639 2.475490 5.575012 4.038928 1.856894 11 12 13 14 15 11 C 0.000000 12 H 2.785565 0.000000 13 H 4.690477 2.486523 0.000000 14 H 1.107581 2.499258 4.783737 0.000000 15 O 1.438645 3.750325 5.392169 1.999408 0.000000 16 H 1.105025 3.577762 5.464095 1.802389 2.088471 17 H 3.864429 5.556920 5.921623 4.959854 3.670976 18 O 3.740665 6.192066 7.329656 4.564844 2.677447 19 S 2.728145 4.866042 5.896281 3.593122 1.698328 16 17 18 19 16 H 0.000000 17 H 3.837114 0.000000 18 O 3.753958 2.908357 0.000000 19 S 3.082365 2.453104 1.456754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058449 0.7349217 0.6071005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1129438617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721870834133E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427488 0.000023060 0.001819212 2 6 0.000437529 -0.000356025 -0.000813811 3 6 -0.000193477 -0.000605195 -0.002232076 4 6 -0.001138938 -0.000398233 -0.002533129 5 6 -0.000502281 -0.000143237 -0.000459638 6 6 0.000952187 0.000133253 0.002201011 7 1 0.000107575 -0.000256646 -0.000052617 8 1 0.000200226 0.000040606 0.000326261 9 1 0.000045770 -0.000033646 -0.000086440 10 6 0.000447062 -0.001795468 -0.001249778 11 6 -0.000666917 0.000087517 -0.001483748 12 1 -0.000059363 -0.000007859 -0.000034920 13 1 0.000135653 0.000037752 0.000396524 14 1 -0.000039338 -0.000016306 -0.000188981 15 8 -0.003991412 0.000959849 0.001787909 16 1 0.000132343 0.000067637 -0.000070059 17 1 0.000087261 -0.000159428 -0.000178145 18 8 0.000571107 0.005160812 0.002641718 19 16 0.002047525 -0.002738444 0.000210707 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160812 RMS 0.001322897 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004432355 at pt 72 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 5.64818 # 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 2.806786 -1.115298 -0.379127 2 6 0 1.593167 -1.552674 0.156326 3 6 0 0.616702 -0.614217 0.514553 4 6 0 0.885826 0.765840 0.388307 5 6 0 2.124602 1.195313 -0.096895 6 6 0 3.072969 0.252725 -0.505970 7 1 0 -1.086260 -0.647932 1.858842 8 1 0 3.548605 -1.844390 -0.703622 9 1 0 1.397187 -2.617026 0.268673 10 6 0 -0.764965 -1.012042 0.865860 11 6 0 -0.270625 1.701873 0.605885 12 1 0 2.338211 2.259318 -0.189330 13 1 0 4.019124 0.584486 -0.930427 14 1 0 -0.051305 2.753801 0.336467 15 8 0 -1.305354 1.346020 -0.326076 16 1 0 -0.671244 1.668786 1.635538 17 1 0 -0.930033 -2.101477 0.899386 18 8 0 -3.180883 -0.520141 -0.076225 19 16 0 -1.803070 -0.272866 -0.480197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417894 1.400897 0.000000 4 C 2.796019 2.435089 1.411710 0.000000 5 C 2.425686 2.810334 2.433522 1.398010 0.000000 6 C 1.399439 2.426503 2.797553 2.417977 1.398290 7 H 4.514725 3.300977 2.169868 2.837314 4.187134 8 H 1.089572 2.156002 3.404898 3.885357 3.411113 9 H 2.159119 1.088060 2.163529 3.423388 3.898294 10 C 3.783922 2.521213 1.480097 2.472657 3.761504 11 C 4.286859 3.777288 2.481928 1.503621 2.547080 12 H 3.412275 3.899469 3.422901 2.161843 1.089165 13 H 2.159389 3.410829 3.886044 3.404337 2.158032 14 H 4.863198 4.613293 3.438241 2.198384 2.711321 15 O 4.792765 4.127537 2.871147 2.376599 3.440906 16 H 4.889447 4.206356 2.850880 2.189832 3.322989 17 H 4.070744 2.686980 2.180006 3.432208 4.603497 18 O 6.024793 4.889965 3.844414 4.290415 5.575964 19 S 4.687289 3.684765 2.638436 3.010543 4.210591 6 7 8 9 10 6 C 0.000000 7 H 4.868542 0.000000 8 H 2.159441 5.429521 0.000000 9 H 3.412299 3.545910 2.484133 0.000000 10 C 4.267469 1.105358 4.665079 2.758172 0.000000 11 C 3.809970 2.785094 5.373761 4.642003 2.770793 12 H 2.160219 4.937015 4.309289 4.987387 4.630867 13 H 1.088779 5.946749 2.484405 4.308372 5.353790 14 H 4.089765 3.867887 5.931652 5.563139 3.869256 15 O 4.516345 2.966094 5.820840 4.833548 2.696884 16 H 4.539870 2.364167 5.968350 4.951254 2.790703 17 H 4.851939 1.748643 4.763814 2.465673 1.102379 18 O 6.316064 2.854516 6.887181 5.047238 2.639346 19 S 4.904352 2.474993 5.582116 4.037020 1.853621 11 12 13 14 15 11 C 0.000000 12 H 2.783728 0.000000 13 H 4.691563 2.485912 0.000000 14 H 1.107809 2.496150 4.783236 0.000000 15 O 1.437305 3.758774 5.412508 1.998362 0.000000 16 H 1.105340 3.568710 5.455221 1.802545 2.086672 17 H 3.871231 5.557271 5.920875 4.966162 3.678023 18 O 3.724543 6.180501 7.334164 4.547886 2.657553 19 S 2.725354 4.862795 5.902178 3.591147 1.700667 16 17 18 19 16 H 0.000000 17 H 3.850165 0.000000 18 O 3.744305 2.918693 0.000000 19 S 3.086645 2.451379 1.456951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126560 0.7347671 0.6062459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1137968488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000393 -0.000191 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728454807868E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457652 0.000088618 0.001662401 2 6 0.000618388 -0.000281546 -0.000681668 3 6 -0.000016737 -0.000586147 -0.001850329 4 6 -0.000815694 -0.000415484 -0.002118205 5 6 -0.000340423 -0.000139534 -0.000486631 6 6 0.000998962 0.000203504 0.001964873 7 1 0.000095369 -0.000209857 -0.000058166 8 1 0.000188280 0.000045827 0.000293279 9 1 0.000062200 -0.000027856 -0.000083914 10 6 0.000420230 -0.001470520 -0.001190898 11 6 -0.000493249 -0.000089881 -0.001293523 12 1 -0.000056975 -0.000007417 -0.000055636 13 1 0.000121808 0.000042929 0.000355261 14 1 -0.000033920 -0.000028598 -0.000164030 15 8 -0.003226011 0.000537063 0.001463588 16 1 0.000116843 0.000041759 -0.000069668 17 1 0.000072882 -0.000128159 -0.000164702 18 8 0.000161288 0.004342670 0.002328519 19 16 0.000669107 -0.001917370 0.000149449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342670 RMS 0.001089010 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005375227 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 5.91715 # 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 2.815207 -1.114573 -0.370001 2 6 0 1.596896 -1.554206 0.152903 3 6 0 0.616813 -0.617403 0.504711 4 6 0 0.881832 0.763417 0.377193 5 6 0 2.122975 1.194786 -0.099554 6 6 0 3.078815 0.253899 -0.495422 7 1 0 -1.080348 -0.660967 1.855306 8 1 0 3.562563 -1.842104 -0.685145 9 1 0 1.401750 -2.618922 0.263407 10 6 0 -0.762671 -1.019689 0.859003 11 6 0 -0.272824 1.700994 0.599038 12 1 0 2.334524 2.259137 -0.193293 13 1 0 4.029204 0.587817 -0.908684 14 1 0 -0.053162 2.752110 0.325899 15 8 0 -1.317706 1.347701 -0.320631 16 1 0 -0.664194 1.671030 1.632659 17 1 0 -0.925516 -2.109684 0.888325 18 8 0 -3.181356 -0.503273 -0.066610 19 16 0 -1.802654 -0.276241 -0.479916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417693 1.400691 0.000000 4 C 2.796978 2.435776 1.411793 0.000000 5 C 2.425997 2.810240 2.432630 1.397785 0.000000 6 C 1.399263 2.426036 2.796585 2.418223 1.398430 7 H 4.509224 3.296011 2.169415 2.839690 4.186476 8 H 1.089568 2.156166 3.404863 3.886338 3.411456 9 H 2.159197 1.088077 2.163431 3.423957 3.898239 10 C 3.784265 2.520286 1.479977 2.473054 3.761606 11 C 4.289801 3.780373 2.485018 1.503827 2.546396 12 H 3.412360 3.899427 3.422312 2.161700 1.089212 13 H 2.159190 3.410477 3.885184 3.404449 2.157965 14 H 4.864469 4.614866 3.440125 2.198123 2.709584 15 O 4.811049 4.140073 2.878399 2.380401 3.451165 16 H 4.886355 4.207655 2.854850 2.188641 3.315974 17 H 4.070214 2.685510 2.180101 3.432561 4.603121 18 O 6.035271 4.897381 3.842593 4.279130 5.569597 19 S 4.694627 3.686543 2.634331 3.003663 4.209413 6 7 8 9 10 6 C 0.000000 7 H 4.864313 0.000000 8 H 2.159453 5.422693 0.000000 9 H 3.411960 3.539567 2.484413 0.000000 10 C 4.267728 1.105540 4.665662 2.756265 0.000000 11 C 3.811221 2.794488 5.377068 4.645268 2.776625 12 H 2.160145 4.938129 4.309313 4.987394 4.631484 13 H 1.088819 5.941938 2.484400 4.308189 5.354518 14 H 4.089610 3.878569 5.933168 5.564949 3.874799 15 O 4.533911 2.970822 5.841639 4.844650 2.702616 16 H 4.532891 2.379279 5.964881 4.954458 2.801465 17 H 4.851386 1.748658 4.763429 2.462927 1.102483 18 O 6.320358 2.851817 6.903296 5.058630 2.640735 19 S 4.910196 2.474470 5.592817 4.038426 1.851211 11 12 13 14 15 11 C 0.000000 12 H 2.781650 0.000000 13 H 4.692530 2.485364 0.000000 14 H 1.108017 2.492715 4.782685 0.000000 15 O 1.436100 3.766392 5.432557 1.997358 0.000000 16 H 1.105641 3.559815 5.446078 1.802697 2.084937 17 H 3.876978 5.557370 5.920727 4.971355 3.683598 18 O 3.709641 6.170242 7.341099 4.531796 2.638905 19 S 2.722862 4.860713 5.911092 3.589007 1.702273 16 17 18 19 16 H 0.000000 17 H 3.862140 0.000000 18 O 3.735132 2.929381 0.000000 19 S 3.090458 2.450096 1.457115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207294 0.7339489 0.6050032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0922800059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734022474073E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-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 0.001424748 0.000140708 0.001534962 2 6 0.000721208 -0.000210804 -0.000541027 3 6 0.000076504 -0.000547413 -0.001604983 4 6 -0.000553011 -0.000407864 -0.001781585 5 6 -0.000186420 -0.000123803 -0.000452257 6 6 0.000990617 0.000252716 0.001725594 7 1 0.000085536 -0.000178802 -0.000064389 8 1 0.000172583 0.000049893 0.000268340 9 1 0.000073820 -0.000021671 -0.000071227 10 6 0.000359869 -0.001210552 -0.001183277 11 6 -0.000324466 -0.000191356 -0.001110095 12 1 -0.000047954 -0.000007178 -0.000058458 13 1 0.000105848 0.000045012 0.000310799 14 1 -0.000025397 -0.000033704 -0.000137819 15 8 -0.002480307 0.000260105 0.001127366 16 1 0.000103008 0.000021750 -0.000066668 17 1 0.000059221 -0.000103309 -0.000161004 18 8 -0.000158964 0.003533106 0.002095571 19 16 -0.000396443 -0.001266833 0.000170156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533106 RMS 0.000907757 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006388049 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 6.18607 # 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 2.824700 -1.113443 -0.360122 2 6 0 1.601715 -1.555576 0.149797 3 6 0 0.617368 -0.620794 0.494568 4 6 0 0.878701 0.760708 0.366238 5 6 0 2.122012 1.194317 -0.102290 6 6 0 3.085501 0.255502 -0.484627 7 1 0 -1.074188 -0.674207 1.850769 8 1 0 3.577751 -1.839314 -0.665381 9 1 0 1.407746 -2.620718 0.258397 10 6 0 -0.760406 -1.027117 0.850948 11 6 0 -0.274357 1.699488 0.592179 12 1 0 2.331036 2.259065 -0.197691 13 1 0 4.039874 0.591737 -0.886739 14 1 0 -0.054610 2.749888 0.315624 15 8 0 -1.328631 1.348542 -0.315931 16 1 0 -0.656961 1.672266 1.629444 17 1 0 -0.921204 -2.117619 0.875439 18 8 0 -3.183230 -0.487448 -0.056308 19 16 0 -1.804485 -0.278725 -0.479516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396851 0.000000 3 C 2.417750 1.400580 0.000000 4 C 2.797670 2.436138 1.411848 0.000000 5 C 2.426109 2.810012 2.432041 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418506 1.398523 7 H 4.503588 3.290984 2.168754 2.841935 4.185871 8 H 1.089567 2.156326 3.405017 3.887058 3.411622 9 H 2.159213 1.088092 2.163370 3.424261 3.898046 10 C 3.785120 2.520019 1.479988 2.473446 3.761883 11 C 4.292274 3.782961 2.487652 1.503962 2.545599 12 H 3.412316 3.899249 3.421910 2.161565 1.089257 13 H 2.159077 3.410276 3.884816 3.404632 2.157929 14 H 4.865427 4.616051 3.441667 2.197832 2.707791 15 O 4.828404 4.151834 2.884805 2.383950 3.460689 16 H 4.882675 4.208317 2.858318 2.187438 3.309083 17 H 4.070231 2.684691 2.180080 3.432741 4.602829 18 O 6.048091 4.907044 3.842628 4.270331 5.565613 19 S 4.705355 3.691691 2.632721 2.999201 4.210645 6 7 8 9 10 6 C 0.000000 7 H 4.860190 0.000000 8 H 2.159453 5.415628 0.000000 9 H 3.411684 3.533348 2.484528 0.000000 10 C 4.268475 1.105734 4.666746 2.755279 0.000000 11 C 3.812251 2.803249 5.379899 4.648124 2.781650 12 H 2.160049 4.939213 4.309262 4.987260 4.632024 13 H 1.088841 5.937188 2.484466 4.308051 5.355645 14 H 4.089334 3.888526 5.934407 5.566432 3.879496 15 O 4.550578 2.975036 5.861495 4.855165 2.707072 16 H 4.525764 2.393532 5.960721 4.957065 2.811303 17 H 4.851306 1.748746 4.763630 2.461271 1.102565 18 O 6.327119 2.849541 6.921660 5.072173 2.642808 19 S 4.919084 2.473857 5.607000 4.043250 1.849412 11 12 13 14 15 11 C 0.000000 12 H 2.779406 0.000000 13 H 4.693283 2.484933 0.000000 14 H 1.108202 2.489117 4.782059 0.000000 15 O 1.435033 3.773089 5.451552 1.996437 0.000000 16 H 1.105913 3.551180 5.436817 1.802836 2.083367 17 H 3.881875 5.557341 5.920995 4.975641 3.687767 18 O 3.696589 6.162017 7.350340 4.517405 2.622556 19 S 2.720872 4.860281 5.922843 3.587033 1.703289 16 17 18 19 16 H 0.000000 17 H 3.873187 0.000000 18 O 3.726682 2.939792 0.000000 19 S 3.093685 2.449004 1.457261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298563 0.7325196 0.6033885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0488955997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738772837478E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345145 0.000170956 0.001420053 2 6 0.000759292 -0.000148426 -0.000415733 3 6 0.000123063 -0.000493830 -0.001429752 4 6 -0.000348711 -0.000379174 -0.001501741 5 6 -0.000053849 -0.000104260 -0.000380829 6 6 0.000946640 0.000276132 0.001506612 7 1 0.000076634 -0.000159401 -0.000071002 8 1 0.000153921 0.000052177 0.000247163 9 1 0.000079033 -0.000015907 -0.000056296 10 6 0.000295687 -0.001009530 -0.001193134 11 6 -0.000184439 -0.000240462 -0.000947517 12 1 -0.000036020 -0.000006720 -0.000051287 13 1 0.000090856 0.000044337 0.000268230 14 1 -0.000017021 -0.000033907 -0.000113637 15 8 -0.001828424 0.000090651 0.000797836 16 1 0.000089025 0.000006938 -0.000061915 17 1 0.000048113 -0.000083290 -0.000162781 18 8 -0.000377320 0.002786373 0.001947655 19 16 -0.001161625 -0.000752656 0.000198074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786373 RMS 0.000775676 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007340004 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.45494 # 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 2.834913 -1.111981 -0.349625 2 6 0 1.607352 -1.556744 0.147087 3 6 0 0.618228 -0.624229 0.484097 4 6 0 0.876438 0.757867 0.355608 5 6 0 2.121806 1.193941 -0.104808 6 6 0 3.092798 0.257435 -0.473760 7 1 0 -1.067948 -0.687949 1.845188 8 1 0 3.593686 -1.836152 -0.644576 9 1 0 1.414849 -2.622343 0.253923 10 6 0 -0.758259 -1.034315 0.841582 11 6 0 -0.275215 1.697533 0.585414 12 1 0 2.328121 2.259106 -0.201856 13 1 0 4.050827 0.596033 -0.865068 14 1 0 -0.055564 2.747351 0.305947 15 8 0 -1.337790 1.348740 -0.312341 16 1 0 -0.649838 1.672523 1.625892 17 1 0 -0.917123 -2.125297 0.860363 18 8 0 -3.186297 -0.473245 -0.045088 19 16 0 -1.808435 -0.280271 -0.479005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417992 1.400545 0.000000 4 C 2.798090 2.436214 1.411868 0.000000 5 C 2.426053 2.809694 2.431727 1.397528 0.000000 6 C 1.399006 2.425541 2.796126 2.418788 1.398569 7 H 4.497703 3.285663 2.167907 2.844270 4.185514 8 H 1.089567 2.156461 3.405291 3.887510 3.411634 9 H 2.159176 1.088105 2.163340 3.424331 3.897755 10 C 3.786277 2.520193 1.480096 2.473928 3.762386 11 C 4.294247 3.785037 2.489796 1.504024 2.544743 12 H 3.412170 3.898972 3.421679 2.161451 1.089294 13 H 2.159037 3.410202 3.884845 3.404847 2.157918 14 H 4.866115 4.616899 3.442860 2.197531 2.706056 15 O 4.844377 4.162544 2.890143 2.387068 3.469270 16 H 4.878485 4.208317 2.861251 2.186261 3.302480 17 H 4.070461 2.684211 2.179928 3.432823 4.602606 18 O 6.062647 4.918330 3.844118 4.264036 5.564083 19 S 4.719021 3.699861 2.633357 2.997141 4.214275 6 7 8 9 10 6 C 0.000000 7 H 4.856242 0.000000 8 H 2.159439 5.408154 0.000000 9 H 3.411475 3.526795 2.484497 0.000000 10 C 4.269589 1.105938 4.668087 2.754918 0.000000 11 C 3.813035 2.811758 5.382211 4.650540 2.786027 12 H 2.159942 4.940527 4.309153 4.987017 4.632616 13 H 1.088847 5.932618 2.484576 4.307953 5.357051 14 H 4.088986 3.898137 5.935404 5.567623 3.883514 15 O 4.565864 2.979236 5.879913 4.864892 2.710414 16 H 4.518665 2.407226 5.955948 4.958941 2.820260 17 H 4.851471 1.748884 4.764016 2.460268 1.102648 18 O 6.335983 2.847216 6.941546 5.087098 2.645061 19 S 4.930643 2.473135 5.624152 4.051178 1.848081 11 12 13 14 15 11 C 0.000000 12 H 2.777142 0.000000 13 H 4.693808 2.484628 0.000000 14 H 1.108362 2.485599 4.781411 0.000000 15 O 1.434116 3.778873 5.468937 1.995619 0.000000 16 H 1.106148 3.543019 5.427703 1.802962 2.082033 17 H 3.886087 5.557240 5.921425 4.979192 3.690681 18 O 3.685676 6.156226 7.361499 4.505213 2.609219 19 S 2.719460 4.861722 5.936994 3.585415 1.703807 16 17 18 19 16 H 0.000000 17 H 3.883415 0.000000 18 O 3.718886 2.949282 0.000000 19 S 3.096182 2.447951 1.457404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396985 0.7305878 0.6014626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9862460840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742894045335E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001235882 0.000180746 0.001307142 2 6 0.000748581 -0.000097992 -0.000317671 3 6 0.000144218 -0.000433564 -0.001288451 4 6 -0.000199267 -0.000338173 -0.001266554 5 6 0.000048175 -0.000085447 -0.000291869 6 6 0.000883252 0.000277058 0.001322668 7 1 0.000067941 -0.000147194 -0.000077631 8 1 0.000134140 0.000052290 0.000226640 9 1 0.000078446 -0.000011053 -0.000043538 10 6 0.000238796 -0.000855390 -0.001201813 11 6 -0.000084211 -0.000256086 -0.000813709 12 1 -0.000024191 -0.000005873 -0.000039820 13 1 0.000078405 0.000041721 0.000231212 14 1 -0.000010295 -0.000031266 -0.000093173 15 8 -0.001306843 -0.000005040 0.000492819 16 1 0.000074422 -0.000003400 -0.000056243 17 1 0.000039676 -0.000066540 -0.000166192 18 8 -0.000494413 0.002147635 0.001872355 19 16 -0.001652716 -0.000362431 0.000203827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147635 RMS 0.000684176 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008116094 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.72384 # 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 2.845429 -1.110300 -0.338772 2 6 0 1.613469 -1.557703 0.144746 3 6 0 0.619287 -0.627560 0.473429 4 6 0 0.874953 0.755044 0.345495 5 6 0 2.122334 1.193665 -0.106858 6 6 0 3.100440 0.259570 -0.462931 7 1 0 -1.061858 -0.702297 1.838596 8 1 0 3.609781 -1.832785 -0.623260 9 1 0 1.422583 -2.623761 0.249996 10 6 0 -0.756273 -1.041255 0.830978 11 6 0 -0.275518 1.695301 0.578797 12 1 0 2.325987 2.259246 -0.205292 13 1 0 4.061787 0.600481 -0.843942 14 1 0 -0.056073 2.744689 0.297031 15 8 0 -1.345117 1.348488 -0.310131 16 1 0 -0.643197 1.671910 1.621993 17 1 0 -0.913282 -2.132696 0.843079 18 8 0 -3.190165 -0.460959 -0.032757 19 16 0 -1.814151 -0.280925 -0.478455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.418349 1.400569 0.000000 4 C 2.798303 2.436083 1.411852 0.000000 5 C 2.425882 2.809319 2.431613 1.397487 0.000000 6 C 1.398925 2.425456 2.796407 2.419058 1.398576 7 H 4.491579 3.279972 2.166914 2.846828 4.185515 8 H 1.089565 2.156563 3.405634 3.887753 3.411534 9 H 2.159097 1.088115 2.163336 3.424228 3.897401 10 C 3.787524 2.520577 1.480254 2.474526 3.763081 11 C 4.295770 3.786648 2.491478 1.504027 2.543905 12 H 3.411961 3.898629 3.421570 2.161363 1.089324 13 H 2.159050 3.410209 3.885146 3.405079 2.157925 14 H 4.866611 4.617482 3.443733 2.197237 2.704489 15 O 4.858717 4.172060 2.894411 2.389713 3.476852 16 H 4.873992 4.207754 2.863674 2.185148 3.296331 17 H 4.070623 2.683795 2.179643 3.432844 4.602393 18 O 6.078131 4.930441 3.846545 4.259920 5.564702 19 S 4.734877 3.710407 2.635880 2.997233 4.220001 6 7 8 9 10 6 C 0.000000 7 H 4.852519 0.000000 8 H 2.159417 5.400273 0.000000 9 H 3.411314 3.519676 2.484362 0.000000 10 C 4.270900 1.106151 4.669449 2.754864 0.000000 11 C 3.813609 2.820265 5.384039 4.652520 2.789884 12 H 2.159829 4.942237 4.309007 4.986701 4.633302 13 H 1.088842 5.928320 2.484711 4.307880 5.358578 14 H 4.088635 3.907651 5.936219 5.568563 3.886998 15 O 4.579527 2.983786 5.896571 4.873670 2.712883 16 H 4.511810 2.420548 5.950787 4.960102 2.828384 17 H 4.851656 1.749049 4.764262 2.459503 1.102743 18 O 6.346332 2.844275 6.962030 5.102460 2.647000 19 S 4.944248 2.472292 5.643428 4.061523 1.847112 11 12 13 14 15 11 C 0.000000 12 H 2.775006 0.000000 13 H 4.694149 2.484427 0.000000 14 H 1.108496 2.482377 4.780819 0.000000 15 O 1.433357 3.783844 5.484440 1.994908 0.000000 16 H 1.106342 3.535532 5.419010 1.803078 2.080961 17 H 3.889749 5.557077 5.921791 4.982155 3.692562 18 O 3.676767 6.152822 7.373973 4.495272 2.599083 19 S 2.718573 4.864960 5.952908 3.584209 1.703911 16 17 18 19 16 H 0.000000 17 H 3.892901 0.000000 18 O 3.711384 2.957362 0.000000 19 S 3.097835 2.446850 1.457557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498781 0.7283068 0.5993242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9093426057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 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) = -0.746544236508E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-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 0.001112812 0.000176821 0.001193333 2 6 0.000705652 -0.000060567 -0.000249821 3 6 0.000150470 -0.000374267 -0.001165841 4 6 -0.000097482 -0.000293618 -0.001069849 5 6 0.000117740 -0.000068681 -0.000198792 6 6 0.000811519 0.000263676 0.001177203 7 1 0.000059499 -0.000138645 -0.000083435 8 1 0.000115295 0.000050312 0.000205676 9 1 0.000073827 -0.000007330 -0.000034622 10 6 0.000192132 -0.000737283 -0.001198422 11 6 -0.000022738 -0.000252117 -0.000709995 12 1 -0.000014197 -0.000004690 -0.000027275 13 1 0.000068480 0.000038106 0.000201299 14 1 -0.000005593 -0.000027450 -0.000076887 15 8 -0.000915562 -0.000056623 0.000225107 16 1 0.000059757 -0.000010069 -0.000050644 17 1 0.000033481 -0.000052222 -0.000168342 18 8 -0.000524913 0.001640505 0.001844172 19 16 -0.001920177 -0.000085860 0.000187136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920177 RMS 0.000620603 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008704181 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 6.99281 # 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 2.855879 -1.108505 -0.327851 2 6 0 1.619746 -1.558471 0.142664 3 6 0 0.620458 -0.630696 0.462729 4 6 0 0.874087 0.752348 0.336031 5 6 0 2.123484 1.193487 -0.108259 6 6 0 3.108187 0.261798 -0.452167 7 1 0 -1.056102 -0.717198 1.831110 8 1 0 3.625524 -1.829349 -0.602020 9 1 0 1.430486 -2.624974 0.246434 10 6 0 -0.754457 -1.047929 0.819340 11 6 0 -0.275461 1.692932 0.572323 12 1 0 2.324670 2.259469 -0.207680 13 1 0 4.072554 0.604920 -0.823403 14 1 0 -0.056260 2.742037 0.288881 15 8 0 -1.350757 1.347929 -0.309430 16 1 0 -0.637362 1.670599 1.617727 17 1 0 -0.909668 -2.139798 0.823864 18 8 0 -3.194391 -0.450541 -0.019222 19 16 0 -1.821167 -0.280828 -0.477940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418765 1.400637 0.000000 4 C 2.798394 2.435833 1.411803 0.000000 5 C 2.425653 2.808913 2.431616 1.397494 0.000000 6 C 1.398872 2.425420 2.796851 2.419318 1.398556 7 H 4.485291 3.273950 2.165826 2.849641 4.185885 8 H 1.089559 2.156636 3.406007 3.887867 3.411373 9 H 2.158987 1.088124 2.163348 3.424019 3.897011 10 C 3.788699 2.520988 1.480421 2.475225 3.763898 11 C 4.296935 3.787880 2.492775 1.503992 2.543142 12 H 3.411726 3.898247 3.421526 2.161303 1.089348 13 H 2.159096 3.410252 3.885595 3.405321 2.157943 14 H 4.866989 4.617872 3.444343 2.196960 2.703148 15 O 4.871365 4.180363 2.897737 2.391917 3.483485 16 H 4.869438 4.206809 2.865675 2.184127 3.290735 17 H 4.070548 2.683265 2.179242 3.432822 4.602136 18 O 6.093762 4.942634 3.849391 4.257424 5.566916 19 S 4.752087 3.722553 2.639848 2.999066 4.227356 6 7 8 9 10 6 C 0.000000 7 H 4.849030 0.000000 8 H 2.159396 5.392089 0.000000 9 H 3.411183 3.511969 2.484167 0.000000 10 C 4.272251 1.106368 4.670666 2.754863 0.000000 11 C 3.814026 2.828899 5.385465 4.654113 2.793344 12 H 2.159714 4.944374 4.308847 4.986338 4.634078 13 H 1.088831 5.924318 2.484857 4.307817 5.360088 14 H 4.088333 3.917201 5.936903 5.569293 3.890078 15 O 4.591540 2.988893 5.911352 4.881420 2.714743 16 H 4.505366 2.433608 5.945512 4.960684 2.835759 17 H 4.851709 1.749221 4.764189 2.458688 1.102855 18 O 6.357465 2.840266 6.982264 5.117443 2.648270 19 S 4.959197 2.471326 5.663899 4.073448 1.846414 11 12 13 14 15 11 C 0.000000 12 H 2.773094 0.000000 13 H 4.694364 2.484299 0.000000 14 H 1.108607 2.479572 4.780329 0.000000 15 O 1.432751 3.788143 5.498048 1.994301 0.000000 16 H 1.106500 3.528812 5.410924 1.803189 2.080140 17 H 3.892982 5.556850 5.921951 4.984659 3.693664 18 O 3.669408 6.151400 7.387097 4.487243 2.591854 19 S 2.718085 4.869714 5.969911 3.583382 1.703682 16 17 18 19 16 H 0.000000 17 H 3.901729 0.000000 18 O 3.703678 2.963839 0.000000 19 S 3.098593 2.445667 1.457728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600795 0.7258373 0.5970812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8243503478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000055 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) = -0.749839719470E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.94D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988169 0.000166389 0.001080335 2 6 0.000645558 -0.000034598 -0.000209235 3 6 0.000147257 -0.000320690 -0.001056910 4 6 -0.000032872 -0.000251506 -0.000906448 5 6 0.000159212 -0.000053855 -0.000109629 6 6 0.000738183 0.000244573 0.001065378 7 1 0.000051706 -0.000131599 -0.000087619 8 1 0.000098625 0.000046829 0.000184569 9 1 0.000067093 -0.000004687 -0.000029559 10 6 0.000155183 -0.000646382 -0.001178669 11 6 0.000008276 -0.000238117 -0.000632588 12 1 -0.000006605 -0.000003342 -0.000015177 13 1 0.000060300 0.000034276 0.000178196 14 1 -0.000002699 -0.000023574 -0.000064474 15 8 -0.000631808 -0.000086243 -0.000000413 16 1 0.000045869 -0.000013925 -0.000045939 17 1 0.000028988 -0.000040112 -0.000167830 18 8 -0.000493418 0.001263676 0.001835532 19 16 -0.002027017 0.000092886 0.000160480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027017 RMS 0.000573442 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009189984 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 7.26188 # 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 2.866004 -1.106662 -0.317104 2 6 0 1.625940 -1.559081 0.140691 3 6 0 0.621673 -0.633601 0.452128 4 6 0 0.873665 0.749832 0.327274 5 6 0 2.125106 1.193405 -0.108908 6 6 0 3.115857 0.264057 -0.441441 7 1 0 -1.050777 -0.732534 1.822891 8 1 0 3.640577 -1.825925 -0.581334 9 1 0 1.438217 -2.626008 0.242971 10 6 0 -0.752800 -1.054355 0.806926 11 6 0 -0.275231 1.690523 0.565947 12 1 0 2.324091 2.259770 -0.208845 13 1 0 4.083004 0.609277 -0.803343 14 1 0 -0.056260 2.739468 0.281383 15 8 0 -1.354952 1.347140 -0.310248 16 1 0 -0.632547 1.668781 1.613073 17 1 0 -0.906254 -2.146603 0.803142 18 8 0 -3.198601 -0.441691 -0.004494 19 16 0 -1.829037 -0.280176 -0.477499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419200 1.400735 0.000000 4 C 2.798430 2.435531 1.411728 0.000000 5 C 2.425404 2.808495 2.431671 1.397539 0.000000 6 C 1.398841 2.425399 2.797357 2.419571 1.398519 7 H 4.478920 3.267689 2.164686 2.852675 4.186564 8 H 1.089550 2.156684 3.406385 3.887916 3.411187 9 H 2.158858 1.088133 2.163371 3.423758 3.896607 10 C 3.789713 2.521314 1.480572 2.475994 3.764774 11 C 4.297834 3.788828 2.493781 1.503937 2.542473 12 H 3.411489 3.897847 3.421507 2.161266 1.089365 13 H 2.159158 3.410299 3.886099 3.405569 2.157964 14 H 4.867292 4.618129 3.444755 2.196706 2.702035 15 O 4.882383 4.187503 2.900275 2.393731 3.489266 16 H 4.865031 4.205683 2.867373 2.183213 3.285703 17 H 4.070179 2.682542 2.178749 3.432768 4.601807 18 O 6.108956 4.954375 3.852249 4.255954 5.570125 19 S 4.769928 3.735589 2.644824 3.002195 4.235864 6 7 8 9 10 6 C 0.000000 7 H 4.845743 0.000000 8 H 2.159381 5.383735 0.000000 9 H 3.411065 3.503781 2.483948 0.000000 10 C 4.273540 1.106591 4.671654 2.754759 0.000000 11 C 3.814330 2.837708 5.386577 4.655390 2.796516 12 H 2.159598 4.946875 4.308688 4.985953 4.634920 13 H 1.088817 5.920579 2.485003 4.307753 5.361496 14 H 4.088088 3.926844 5.937482 5.569853 3.892872 15 O 4.602001 2.994636 5.924284 4.888123 2.716218 16 H 4.499423 2.446478 5.940369 4.960893 2.842500 17 H 4.851561 1.749390 4.763746 2.457675 1.102981 18 O 6.368781 2.834973 7.001657 5.131526 2.648716 19 S 4.974883 2.470244 5.684786 4.086190 1.845910 11 12 13 14 15 11 C 0.000000 12 H 2.771429 0.000000 13 H 4.694492 2.484216 0.000000 14 H 1.108697 2.477197 4.779942 0.000000 15 O 1.432281 3.791904 5.509896 1.993792 0.000000 16 H 1.106625 3.522834 5.403520 1.803295 2.079540 17 H 3.895894 5.556561 5.921854 4.986823 3.694212 18 O 3.663036 6.151404 7.400301 4.480602 2.586975 19 S 2.717857 4.875651 5.987447 3.582860 1.703198 16 17 18 19 16 H 0.000000 17 H 3.909995 0.000000 18 O 3.695301 2.968813 0.000000 19 S 3.098469 2.444405 1.457918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700966 0.7233112 0.5948246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7369270135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 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) = -0.752858265363E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.55D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869778 0.000154548 0.000970919 2 6 0.000579612 -0.000017162 -0.000189970 3 6 0.000138227 -0.000274721 -0.000959912 4 6 0.000005726 -0.000214600 -0.000770677 5 6 0.000179582 -0.000040515 -0.000028406 6 6 0.000667206 0.000225461 0.000979114 7 1 0.000044909 -0.000125039 -0.000089862 8 1 0.000084425 0.000042633 0.000164052 9 1 0.000059718 -0.000002892 -0.000027589 10 6 0.000126318 -0.000575630 -0.001143199 11 6 0.000018813 -0.000220202 -0.000575395 12 1 -0.000001277 -0.000002012 -0.000004139 13 1 0.000053169 0.000030719 0.000160607 14 1 -0.000001195 -0.000020184 -0.000055252 15 8 -0.000426983 -0.000107436 -0.000185424 16 1 0.000033344 -0.000015780 -0.000042439 17 1 0.000025715 -0.000030140 -0.000164518 18 8 -0.000426058 0.000998784 0.001826149 19 16 -0.002031029 0.000194168 0.000135941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031029 RMS 0.000535234 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009669520 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.53103 # 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 2.875654 -1.104803 -0.306701 2 6 0 1.631900 -1.559562 0.138677 3 6 0 0.622881 -0.636281 0.441702 4 6 0 0.873538 0.747510 0.319224 5 6 0 2.127057 1.193420 -0.108756 6 6 0 3.123334 0.266328 -0.430708 7 1 0 -1.045892 -0.748182 1.814115 8 1 0 3.654764 -1.822541 -0.561526 9 1 0 1.445570 -2.626895 0.239336 10 6 0 -0.751283 -1.060572 0.793986 11 6 0 -0.274976 1.688129 0.559612 12 1 0 2.324120 2.260154 -0.208706 13 1 0 4.093075 0.613543 -0.783603 14 1 0 -0.056191 2.737006 0.274380 15 8 0 -1.357940 1.346134 -0.312528 16 1 0 -0.628854 1.666627 1.608014 17 1 0 -0.902999 -2.153134 0.781346 18 8 0 -3.202537 -0.434002 0.011327 19 16 0 -1.837413 -0.279165 -0.477131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419629 1.400853 0.000000 4 C 2.798448 2.435219 1.411633 0.000000 5 C 2.425161 2.808080 2.431739 1.397610 0.000000 6 C 1.398829 2.425376 2.797868 2.419818 1.398471 7 H 4.472534 3.261288 2.163525 2.855871 4.187463 8 H 1.089539 2.156715 3.406757 3.887943 3.410998 9 H 2.158718 1.088141 2.163403 3.423479 3.896203 10 C 3.790534 2.521504 1.480694 2.476813 3.765669 11 C 4.298539 3.789573 2.494581 1.503873 2.541892 12 H 3.411264 3.897445 3.421488 2.161248 1.089378 13 H 2.159227 3.410333 3.886602 3.405817 2.157986 14 H 4.867532 4.618286 3.445026 2.196475 2.701115 15 O 4.891876 4.193543 2.902153 2.395195 3.494288 16 H 4.860919 4.204552 2.868887 2.182415 3.281199 17 H 4.069529 2.681616 2.178190 3.432692 4.601406 18 O 6.123359 4.965368 3.854862 4.255015 5.573822 19 S 4.787873 3.748969 2.650441 3.006244 4.245142 6 7 8 9 10 6 C 0.000000 7 H 4.842613 0.000000 8 H 2.159376 5.375322 0.000000 9 H 3.410951 3.495265 2.483728 0.000000 10 C 4.274716 1.106817 4.672394 2.754482 0.000000 11 C 3.814546 2.846700 5.387449 4.656425 2.799493 12 H 2.159483 4.949633 4.308537 4.985563 4.635809 13 H 1.088802 5.917044 2.485144 4.307682 5.362765 14 H 4.087882 3.936601 5.937962 5.570274 3.895478 15 O 4.611048 3.001024 5.935462 4.893791 2.717470 16 H 4.494011 2.459207 5.935535 4.960932 2.848727 17 H 4.851209 1.749549 4.762962 2.456421 1.103117 18 O 6.379851 2.828404 7.019884 5.144479 2.648356 19 S 4.990865 2.469068 5.705536 4.099163 1.845539 11 12 13 14 15 11 C 0.000000 12 H 2.769987 0.000000 13 H 4.694553 2.484156 0.000000 14 H 1.108769 2.475205 4.779626 0.000000 15 O 1.431923 3.795231 5.520160 1.993374 0.000000 16 H 1.106724 3.517499 5.396797 1.803395 2.079126 17 H 3.898574 5.556223 5.921513 4.988744 3.694375 18 O 3.657139 6.152303 7.413178 4.474816 2.583854 19 S 2.717774 4.882475 6.005126 3.582571 1.702524 16 17 18 19 16 H 0.000000 17 H 3.917794 0.000000 18 O 3.685905 2.972577 0.000000 19 S 3.097508 2.443083 1.458125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798212 0.7208190 0.5926188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6513056266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 0.000121 -0.000051 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) = -0.755650396633E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000761630 0.000143902 0.000867266 2 6 0.000514978 -0.000005452 -0.000185517 3 6 0.000126147 -0.000236234 -0.000873592 4 6 0.000027497 -0.000183501 -0.000657031 5 6 0.000185662 -0.000028373 0.000043335 6 6 0.000600779 0.000208975 0.000910697 7 1 0.000039235 -0.000118612 -0.000090307 8 1 0.000072503 0.000038346 0.000144714 9 1 0.000052601 -0.000001650 -0.000027759 10 6 0.000103789 -0.000519551 -0.001095344 11 6 0.000017199 -0.000201936 -0.000532403 12 1 0.000002210 -0.000000818 0.000005643 13 1 0.000046708 0.000027635 0.000147050 14 1 -0.000000650 -0.000017432 -0.000048459 15 8 -0.000276936 -0.000126946 -0.000334793 16 1 0.000022410 -0.000016331 -0.000040053 17 1 0.000023288 -0.000022122 -0.000158924 18 8 -0.000343657 0.000821185 0.001805550 19 16 -0.001975393 0.000238916 0.000119927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975393 RMS 0.000502129 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010203066 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 7.80022 # 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 2.884760 -1.102931 -0.296755 2 6 0 1.637544 -1.559938 0.136498 3 6 0 0.624051 -0.638760 0.431494 4 6 0 0.873593 0.745371 0.311861 5 6 0 2.129221 1.193535 -0.107792 6 6 0 3.130551 0.268616 -0.419928 7 1 0 -1.041407 -0.764032 1.804947 8 1 0 3.668023 -1.819193 -0.542797 9 1 0 1.452447 -2.627666 0.235307 10 6 0 -0.749884 -1.066620 0.780736 11 6 0 -0.274797 1.685774 0.553270 12 1 0 2.324624 2.260631 -0.207242 13 1 0 4.102741 0.617746 -0.764042 14 1 0 -0.056139 2.734651 0.267722 15 8 0 -1.359916 1.344895 -0.316185 16 1 0 -0.626313 1.664269 1.602545 17 1 0 -0.899863 -2.159420 0.758858 18 8 0 -3.206053 -0.427074 0.028098 19 16 0 -1.846053 -0.277971 -0.476812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420043 1.400985 0.000000 4 C 2.798468 2.434917 1.411524 0.000000 5 C 2.424933 2.807674 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798355 2.420056 1.398416 7 H 4.466183 3.254837 2.162364 2.859166 4.188499 8 H 1.089527 2.156734 3.407115 3.887964 3.410817 9 H 2.158571 1.088149 2.163441 3.423202 3.895808 10 C 3.791166 2.521550 1.480788 2.477667 3.766567 11 C 4.299095 3.790170 2.495238 1.503807 2.541378 12 H 3.411057 3.897048 3.421462 2.161244 1.089388 13 H 2.159297 3.410348 3.887080 3.406061 2.158003 14 H 4.867705 4.618362 3.445196 2.196266 2.700341 15 O 4.899949 4.198540 2.903452 2.396337 3.498630 16 H 4.857197 4.203552 2.870315 2.181732 3.277165 17 H 4.068643 2.680512 2.177588 3.432602 4.600949 18 O 6.136800 4.975496 3.857102 4.254252 5.577633 19 S 4.805577 3.762317 2.656426 3.010931 4.254915 6 7 8 9 10 6 C 0.000000 7 H 4.839593 0.000000 8 H 2.159379 5.366935 0.000000 9 H 3.410837 3.486575 2.483516 0.000000 10 C 4.275772 1.107047 4.672901 2.754019 0.000000 11 C 3.814688 2.855861 5.388133 4.657278 2.802343 12 H 2.159370 4.952541 4.308397 4.985177 4.636734 13 H 1.088788 5.913651 2.485276 4.307604 5.363897 14 H 4.087687 3.946467 5.938334 5.570577 3.897965 15 O 4.618813 3.008026 5.944995 4.898445 2.718599 16 H 4.489128 2.471825 5.931131 4.960976 2.854539 17 H 4.850683 1.749698 4.761895 2.454938 1.103260 18 O 6.390404 2.820713 7.036820 5.156274 2.647310 19 S 5.006853 2.467820 5.725797 4.111968 1.845259 11 12 13 14 15 11 C 0.000000 12 H 2.768723 0.000000 13 H 4.694553 2.484109 0.000000 14 H 1.108824 2.473523 4.779341 0.000000 15 O 1.431654 3.798194 5.529009 1.993039 0.000000 16 H 1.106799 3.512692 5.390723 1.803488 2.078869 17 H 3.901088 5.555854 5.920972 4.990492 3.694264 18 O 3.651328 6.153660 7.425470 4.469439 2.581981 19 S 2.717758 4.889961 6.022703 3.582459 1.701712 16 17 18 19 16 H 0.000000 17 H 3.925205 0.000000 18 O 3.675277 2.975491 0.000000 19 S 3.095769 2.441722 1.458344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892086 0.7184146 0.5905035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5702189709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 0.000121 -0.000050 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) = -0.758250156055E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-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 0.000665268 0.000135411 0.000770734 2 6 0.000455286 0.000002640 -0.000190130 3 6 0.000112988 -0.000204355 -0.000796681 4 6 0.000038986 -0.000157680 -0.000561008 5 6 0.000182607 -0.000017289 0.000105399 6 6 0.000539931 0.000195503 0.000854213 7 1 0.000034624 -0.000112249 -0.000089318 8 1 0.000062530 0.000034323 0.000126882 9 1 0.000046177 -0.000000725 -0.000029217 10 6 0.000086062 -0.000474090 -0.001039263 11 6 0.000009140 -0.000185109 -0.000498893 12 1 0.000004307 0.000000173 0.000014142 13 1 0.000040782 0.000025030 0.000136275 14 1 -0.000000722 -0.000015280 -0.000043413 15 8 -0.000164527 -0.000147194 -0.000453901 16 1 0.000013064 -0.000016099 -0.000038528 17 1 0.000021428 -0.000015768 -0.000151763 18 8 -0.000259465 0.000707126 0.001770798 19 16 -0.001888467 0.000245633 0.000113672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888467 RMS 0.000472407 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010802576 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.06945 # 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 2.893302 -1.101039 -0.287335 2 6 0 1.642839 -1.560222 0.134066 3 6 0 0.625162 -0.641063 0.421524 4 6 0 0.873754 0.743397 0.305153 5 6 0 2.131510 1.193754 -0.106028 6 6 0 3.137473 0.270935 -0.409079 7 1 0 -1.037266 -0.779997 1.795524 8 1 0 3.680355 -1.815867 -0.525262 9 1 0 1.458821 -2.628341 0.230728 10 6 0 -0.748583 -1.072534 0.767347 11 6 0 -0.274756 1.683465 0.546884 12 1 0 2.325484 2.261213 -0.204467 13 1 0 4.111994 0.621921 -0.744560 14 1 0 -0.056166 2.732387 0.261285 15 8 0 -1.361030 1.343389 -0.321120 16 1 0 -0.624909 1.661802 1.596670 17 1 0 -0.896809 -2.165488 0.735984 18 8 0 -3.209078 -0.420567 0.045654 19 16 0 -1.854793 -0.276727 -0.476505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420437 1.401126 0.000000 4 C 2.798492 2.434630 1.411407 0.000000 5 C 2.424722 2.807282 2.431861 1.397798 0.000000 6 C 1.398840 2.425299 2.798812 2.420283 1.398355 7 H 4.459903 3.248408 2.161214 2.862505 4.189598 8 H 1.089514 2.156742 3.407458 3.887985 3.410645 9 H 2.158420 1.088156 2.163485 3.422932 3.895424 10 C 3.791635 2.521465 1.480857 2.478549 3.767463 11 C 4.299532 3.790659 2.495796 1.503741 2.540911 12 H 3.410868 3.896662 3.421427 2.161249 1.089396 13 H 2.159365 3.410346 3.887528 3.406296 2.158017 14 H 4.867802 4.618365 3.445293 2.196077 2.699673 15 O 4.906701 4.202545 2.904226 2.397179 3.502354 16 H 4.853923 4.202777 2.871729 2.181164 3.273544 17 H 4.067576 2.679266 2.176960 3.432510 4.600458 18 O 6.149225 4.984750 3.858924 4.253430 5.581301 19 S 4.822829 3.775393 2.662588 3.016059 4.264994 6 7 8 9 10 6 C 0.000000 7 H 4.836649 0.000000 8 H 2.159389 5.358639 0.000000 9 H 3.410723 3.477846 2.483313 0.000000 10 C 4.276718 1.107277 4.673208 2.753385 0.000000 11 C 3.814763 2.865164 5.388666 4.657995 2.805110 12 H 2.159259 4.955503 4.308267 4.984801 4.637691 13 H 1.088774 5.910353 2.485400 4.307519 5.364909 14 H 4.087476 3.956423 5.938590 5.570774 3.900379 15 O 4.625410 3.015589 5.952994 4.902116 2.719657 16 H 4.484758 2.484344 5.927231 4.961155 2.860011 17 H 4.850027 1.749840 4.760610 2.453266 1.103406 18 O 6.400287 2.812117 7.052453 5.166991 2.645739 19 S 5.022668 2.466526 5.745362 4.124355 1.845041 11 12 13 14 15 11 C 0.000000 12 H 2.767593 0.000000 13 H 4.694495 2.484069 0.000000 14 H 1.108867 2.472081 4.779053 0.000000 15 O 1.431458 3.800841 5.536588 1.992781 0.000000 16 H 1.106854 3.508305 5.385254 1.803572 2.078745 17 H 3.903479 5.555475 5.920285 4.992114 3.693940 18 O 3.645329 6.155151 7.437023 4.464131 2.580959 19 S 2.717755 4.897944 6.040030 3.582479 1.700801 16 17 18 19 16 H 0.000000 17 H 3.932285 0.000000 18 O 3.663310 2.977900 0.000000 19 S 3.093310 2.440345 1.458571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982478 0.7161265 0.5885015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4952308482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000140 0.000122 -0.000048 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) = -0.760682257545E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 0.000580570 0.000128918 0.000682076 2 6 0.000402144 0.000008398 -0.000199395 3 6 0.000099909 -0.000177774 -0.000728001 4 6 0.000044165 -0.000136446 -0.000479174 5 6 0.000174164 -0.000007344 0.000158056 6 6 0.000484824 0.000184677 0.000805629 7 1 0.000030907 -0.000106006 -0.000087286 8 1 0.000054199 0.000030708 0.000110697 9 1 0.000040602 0.000000053 -0.000031276 10 6 0.000071892 -0.000436360 -0.000978876 11 6 -0.000001840 -0.000170369 -0.000471607 12 1 0.000005401 0.000000936 0.000021418 13 1 0.000035342 0.000022819 0.000127373 14 1 -0.000001160 -0.000013631 -0.000039594 15 8 -0.000078661 -0.000168276 -0.000547336 16 1 0.000005198 -0.000015442 -0.000037623 17 1 0.000019948 -0.000010771 -0.000143712 18 8 -0.000180337 0.000636929 0.001723226 19 16 -0.001787268 0.000228980 0.000115406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787268 RMS 0.000445337 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 15 Maximum DWI gradient std dev = 0.011453002 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.33870 # 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 2.901287 -1.099119 -0.278481 2 6 0 1.647783 -1.560427 0.131327 3 6 0 0.626205 -0.643216 0.411805 4 6 0 0.873968 0.741568 0.299066 5 6 0 2.133857 1.194078 -0.103494 6 6 0 3.144084 0.273300 -0.398154 7 1 0 -1.033409 -0.796006 1.785958 8 1 0 3.691795 -1.812549 -0.508975 9 1 0 1.464704 -2.628937 0.225504 10 6 0 -0.747365 -1.078341 0.753950 11 6 0 -0.274892 1.681198 0.540436 12 1 0 2.326599 2.261904 -0.200423 13 1 0 4.120833 0.626099 -0.725102 14 1 0 -0.056315 2.730194 0.254979 15 8 0 -1.361400 1.341588 -0.327228 16 1 0 -0.624596 1.659293 1.590406 17 1 0 -0.893811 -2.171363 0.712960 18 8 0 -3.211583 -0.414219 0.063838 19 16 0 -1.863527 -0.275531 -0.476178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420814 1.401272 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424526 2.806904 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799241 2.420499 1.398291 7 H 4.453719 3.242056 2.160083 2.865845 4.190708 8 H 1.089501 2.156743 3.407787 3.888006 3.410483 9 H 2.158266 1.088164 2.163533 3.422672 3.895055 10 C 3.791966 2.521269 1.480909 2.479458 3.768360 11 C 4.299872 3.791065 2.496282 1.503676 2.540472 12 H 3.410695 3.896289 3.421387 2.161261 1.089402 13 H 2.159431 3.410329 3.887948 3.406520 2.158025 14 H 4.867816 4.618297 3.445334 2.195906 2.699075 15 O 4.912223 4.205609 2.904513 2.397737 3.505515 16 H 4.851126 4.202286 2.873178 2.180704 3.270288 17 H 4.066378 2.677917 2.176322 3.432422 4.599953 18 O 6.160638 4.993174 3.860329 4.252400 5.584653 19 S 4.839508 3.788049 2.668796 3.021486 4.275245 6 7 8 9 10 6 C 0.000000 7 H 4.833757 0.000000 8 H 2.159406 5.350479 0.000000 9 H 3.410608 3.469182 2.483119 0.000000 10 C 4.277576 1.107509 4.673348 2.752609 0.000000 11 C 3.814777 2.874581 5.389075 4.658609 2.807824 12 H 2.159149 4.958445 4.308147 4.984436 4.638677 13 H 1.088761 5.907115 2.485515 4.307427 5.365824 14 H 4.087232 3.966446 5.938726 5.570875 3.902750 15 O 4.630946 3.023648 5.959563 4.904839 2.720669 16 H 4.480881 2.496770 5.923876 4.961557 2.865200 17 H 4.849283 1.749977 4.759166 2.451445 1.103551 18 O 6.409417 2.802839 7.066829 5.176754 2.643801 19 S 5.038201 2.465208 5.764122 4.136182 1.844867 11 12 13 14 15 11 C 0.000000 12 H 2.766558 0.000000 13 H 4.694381 2.484033 0.000000 14 H 1.108898 2.470823 4.778738 0.000000 15 O 1.431320 3.803209 5.543023 1.992596 0.000000 16 H 1.106892 3.504249 5.380349 1.803646 2.078734 17 H 3.905772 5.555103 5.919499 4.993637 3.693435 18 O 3.638966 6.156536 7.447752 4.458653 2.580498 19 S 2.717730 4.906299 6.057018 3.582595 1.699821 16 17 18 19 16 H 0.000000 17 H 3.939075 0.000000 18 O 3.649981 2.980098 0.000000 19 S 3.090188 2.438971 1.458803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069415 0.7139671 0.5866239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4271172298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000371 -0.000200 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 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) = -0.762966002109E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.87D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 0.000506870 0.000124070 0.000601664 2 6 0.000355653 0.000012638 -0.000210138 3 6 0.000087584 -0.000155570 -0.000666533 4 6 0.000045538 -0.000118924 -0.000409161 5 6 0.000162542 0.000001371 0.000201854 6 6 0.000435223 0.000175582 0.000762365 7 1 0.000027900 -0.000099957 -0.000084575 8 1 0.000047228 0.000027540 0.000096190 9 1 0.000035863 0.000000775 -0.000033467 10 6 0.000060361 -0.000404381 -0.000917364 11 6 -0.000013705 -0.000157735 -0.000448450 12 1 0.000005781 0.000001452 0.000027519 13 1 0.000030381 0.000020904 0.000119730 14 1 -0.000001795 -0.000012381 -0.000036633 15 8 -0.000012350 -0.000189286 -0.000618765 16 1 -0.000001320 -0.000014573 -0.000037146 17 1 0.000018715 -0.000006842 -0.000135312 18 8 -0.000108924 0.000595462 0.001665724 19 16 -0.001681545 0.000199854 0.000122498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681545 RMS 0.000420562 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012132770 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.60796 # 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 2.908737 -1.097164 -0.270208 2 6 0 1.652386 -1.560559 0.128256 3 6 0 0.627173 -0.645243 0.402340 4 6 0 0.874199 0.739864 0.293564 5 6 0 2.136212 1.194504 -0.100231 6 6 0 3.150376 0.275719 -0.387160 7 1 0 -1.029785 -0.812005 1.776334 8 1 0 3.702396 -1.809225 -0.493947 9 1 0 1.470130 -2.629463 0.219597 10 6 0 -0.746219 -1.084062 0.740640 11 6 0 -0.275220 1.678969 0.533916 12 1 0 2.327885 2.262705 -0.195176 13 1 0 4.129258 0.630302 -0.705645 14 1 0 -0.056612 2.728055 0.248734 15 8 0 -1.361128 1.339471 -0.334397 16 1 0 -0.625310 1.656789 1.583774 17 1 0 -0.890850 -2.177063 0.689958 18 8 0 -3.213564 -0.407838 0.082501 19 16 0 -1.872186 -0.274447 -0.475804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421175 1.401422 0.000000 4 C 2.798545 2.434101 1.411161 0.000000 5 C 2.424341 2.806540 2.431963 1.398016 0.000000 6 C 1.398883 2.425190 2.799649 2.420702 1.398222 7 H 4.447652 3.235820 2.158977 2.869157 4.191791 8 H 1.089488 2.156737 3.408104 3.888023 3.410327 9 H 2.158110 1.088171 2.163585 3.422422 3.894699 10 C 3.792188 2.520986 1.480951 2.480391 3.769262 11 C 4.300129 3.791406 2.496715 1.503613 2.540049 12 H 3.410533 3.895928 3.421346 2.161276 1.089406 13 H 2.159494 3.410302 3.888348 3.406734 2.158028 14 H 4.867740 4.618159 3.445330 2.195751 2.698524 15 O 4.916610 4.207789 2.904344 2.398030 3.508167 16 H 4.848814 4.202113 2.874692 2.180349 3.267351 17 H 4.065091 2.676497 2.175681 3.432344 4.599453 18 O 6.171073 5.000832 3.861337 4.251067 5.587575 19 S 4.855549 3.800207 2.674962 3.027108 4.285571 6 7 8 9 10 6 C 0.000000 7 H 4.830900 0.000000 8 H 2.159425 5.342486 0.000000 9 H 3.410493 3.460659 2.482931 0.000000 10 C 4.278363 1.107740 4.673354 2.751719 0.000000 11 C 3.814735 2.884081 5.389380 4.659144 2.810500 12 H 2.159042 4.961315 4.308034 4.984084 4.639690 13 H 1.088748 5.903914 2.485622 4.307331 5.366663 14 H 4.086941 3.976513 5.938739 5.570887 3.905094 15 O 4.635517 3.032132 5.964814 4.906666 2.721641 16 H 4.477470 2.509108 5.921082 4.962238 2.870149 17 H 4.848487 1.750114 4.757609 2.449517 1.103693 18 O 6.417754 2.793083 7.080019 5.185692 2.641631 19 S 5.053382 2.463886 5.782026 4.147380 1.844725 11 12 13 14 15 11 C 0.000000 12 H 2.765589 0.000000 13 H 4.694214 2.484002 0.000000 14 H 1.108918 2.469703 4.778380 0.000000 15 O 1.431231 3.805333 5.548431 1.992477 0.000000 16 H 1.106913 3.500451 5.375968 1.803707 2.078821 17 H 3.907982 5.554751 5.918656 4.995078 3.692759 18 O 3.632134 6.157643 7.457610 4.452842 2.580390 19 S 2.717658 4.914925 6.073609 3.582775 1.698796 16 17 18 19 16 H 0.000000 17 H 3.945609 0.000000 18 O 3.635321 2.982307 0.000000 19 S 3.086459 2.437615 1.459039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152959 0.7119402 0.5848752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3661534864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 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) = -0.765117135196E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.94D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-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 0.000443078 0.000120317 0.000529608 2 6 0.000315426 0.000015821 -0.000220293 3 6 0.000076309 -0.000136890 -0.000611420 4 6 0.000044502 -0.000104457 -0.000349263 5 6 0.000149228 0.000008723 0.000237314 6 6 0.000390653 0.000167514 0.000722846 7 1 0.000025437 -0.000094175 -0.000081473 8 1 0.000041378 0.000024807 0.000083343 9 1 0.000031877 0.000001487 -0.000035480 10 6 0.000050781 -0.000376793 -0.000857066 11 6 -0.000025286 -0.000146927 -0.000428138 12 1 0.000005662 0.000001721 0.000032510 13 1 0.000025884 0.000019198 0.000112955 14 1 -0.000002508 -0.000011429 -0.000034289 15 8 0.000038787 -0.000209071 -0.000671027 16 1 -0.000006617 -0.000013607 -0.000036953 17 1 0.000017644 -0.000003738 -0.000126958 18 8 -0.000045601 0.000571744 0.001601278 19 16 -0.001576634 0.000165756 0.000132506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601278 RMS 0.000397815 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012825886 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.87723 # 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 2.915684 -1.095170 -0.262509 2 6 0 1.656670 -1.560625 0.124853 3 6 0 0.628066 -0.647162 0.393130 4 6 0 0.874419 0.738267 0.288604 5 6 0 2.138534 1.195025 -0.096294 6 6 0 3.156350 0.278193 -0.376109 7 1 0 -1.026356 -0.827959 1.766710 8 1 0 3.712220 -1.805888 -0.480147 9 1 0 1.475142 -2.629927 0.213011 10 6 0 -0.745137 -1.089712 0.727481 11 6 0 -0.275748 1.676772 0.527320 12 1 0 2.329274 2.263609 -0.188810 13 1 0 4.137276 0.634539 -0.686187 14 1 0 -0.057071 2.725953 0.242497 15 8 0 -1.360302 1.337030 -0.342507 16 1 0 -0.626968 1.654326 1.576803 17 1 0 -0.887916 -2.182602 0.667091 18 8 0 -3.215024 -0.401300 0.101517 19 16 0 -1.880722 -0.273511 -0.475366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421522 1.401575 0.000000 4 C 2.798567 2.433851 1.411039 0.000000 5 C 2.424166 2.806190 2.432016 1.398128 0.000000 6 C 1.398910 2.425130 2.800041 2.420892 1.398151 7 H 4.441712 3.229724 2.157897 2.872422 4.192824 8 H 1.089475 2.156725 3.408411 3.888035 3.410177 9 H 2.157953 1.088178 2.163640 3.422179 3.894357 10 C 3.792324 2.520634 1.480988 2.481347 3.770171 11 C 4.300317 3.791695 2.497109 1.503550 2.539632 12 H 3.410382 3.895581 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888732 3.406935 2.158028 14 H 4.867575 4.617954 3.445288 2.195609 2.698000 15 O 4.919965 4.209151 2.903754 2.398083 3.510363 16 H 4.846977 4.202270 2.876290 2.180089 3.264693 17 H 4.063747 2.675031 2.175047 3.432281 4.598969 18 O 6.180578 5.007791 3.861971 4.249371 5.589988 19 S 4.870928 3.811832 2.681029 3.032845 4.295895 6 7 8 9 10 6 C 0.000000 7 H 4.828071 0.000000 8 H 2.159447 5.334680 0.000000 9 H 3.410379 3.452327 2.482746 0.000000 10 C 4.279097 1.107969 4.673254 2.750741 0.000000 11 C 3.814643 2.893644 5.389601 4.659620 2.813152 12 H 2.158938 4.964081 4.307926 4.983744 4.640728 13 H 1.088736 5.900737 2.485721 4.307233 5.367444 14 H 4.086597 3.986606 5.938632 5.570817 3.907422 15 O 4.639225 3.040970 5.968866 4.907656 2.722569 16 H 4.474495 2.521372 5.918841 4.963227 2.874902 17 H 4.847666 1.750253 4.755977 2.447515 1.103830 18 O 6.425281 2.783015 7.092101 5.193925 2.639334 19 S 5.068167 2.462572 5.799069 4.157930 1.844608 11 12 13 14 15 11 C 0.000000 12 H 2.764662 0.000000 13 H 4.693999 2.483974 0.000000 14 H 1.108930 2.468690 4.777972 0.000000 15 O 1.431182 3.807249 5.552925 1.992423 0.000000 16 H 1.106922 3.496853 5.372068 1.803757 2.078992 17 H 3.910121 5.554428 5.917786 4.996448 3.691916 18 O 3.624780 6.158349 7.466575 4.446600 2.580492 19 S 2.717521 4.923734 6.089770 3.582989 1.697743 16 17 18 19 16 H 0.000000 17 H 3.951922 0.000000 18 O 3.619406 2.984684 0.000000 19 S 3.082183 2.436288 1.459275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233175 0.7100444 0.5832553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123003007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000178 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767148615909E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388060 0.000117223 0.000465795 2 6 0.000280775 0.000018219 -0.000228581 3 6 0.000066170 -0.000121127 -0.000562012 4 6 0.000041908 -0.000092447 -0.000298218 5 6 0.000135128 0.000014627 0.000265019 6 6 0.000350612 0.000159899 0.000686079 7 1 0.000023387 -0.000088728 -0.000078213 8 1 0.000036443 0.000022474 0.000072092 9 1 0.000028545 0.000002202 -0.000037120 10 6 0.000042720 -0.000352650 -0.000799452 11 6 -0.000035873 -0.000137563 -0.000409860 12 1 0.000005201 0.000001763 0.000036450 13 1 0.000021821 0.000017632 0.000106799 14 1 -0.000003218 -0.000010701 -0.000032405 15 8 0.000077571 -0.000226600 -0.000706425 16 1 -0.000010812 -0.000012600 -0.000036925 17 1 0.000016677 -0.000001248 -0.000118908 18 8 0.000009991 0.000558102 0.001532428 19 16 -0.001475107 0.000131522 0.000143458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532428 RMS 0.000376805 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013527159 at pt 95 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.14651 # 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 2.922164 -1.093137 -0.255361 2 6 0 1.660661 -1.560631 0.121132 3 6 0 0.628883 -0.648990 0.384167 4 6 0 0.874609 0.736760 0.284140 5 6 0 2.140794 1.195629 -0.091745 6 6 0 3.162011 0.280720 -0.365017 7 1 0 -1.023087 -0.843850 1.757123 8 1 0 3.721335 -1.802537 -0.467514 9 1 0 1.479787 -2.630334 0.205782 10 6 0 -0.744111 -1.095306 0.714510 11 6 0 -0.276470 1.674604 0.520648 12 1 0 2.330706 2.264605 -0.181425 13 1 0 4.144893 0.638811 -0.666735 14 1 0 -0.057695 2.723877 0.236226 15 8 0 -1.359009 1.334271 -0.351432 16 1 0 -0.629476 1.651936 1.569524 17 1 0 -0.885002 -2.187995 0.644426 18 8 0 -3.215971 -0.394528 0.120778 19 16 0 -1.889106 -0.272736 -0.474853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421859 1.401728 0.000000 4 C 2.798583 2.433609 1.410918 0.000000 5 C 2.423996 2.805853 2.432075 1.398239 0.000000 6 C 1.398941 2.425070 2.800424 2.421070 1.398077 7 H 4.435904 3.223778 2.156845 2.875632 4.193796 8 H 1.089463 2.156710 3.408708 3.888040 3.410030 9 H 2.157795 1.088185 2.163697 3.421944 3.894027 10 C 3.792391 2.520229 1.481025 2.482325 3.771088 11 C 4.300447 3.791943 2.497475 1.503487 2.539214 12 H 3.410238 3.895245 3.421277 2.161314 1.089413 13 H 2.159615 3.410232 3.889107 3.407126 2.158025 14 H 4.867321 4.617684 3.445216 2.195478 2.697492 15 O 4.922396 4.209772 2.902782 2.397920 3.512162 16 H 4.845594 4.202755 2.877986 2.179916 3.262273 17 H 4.062369 2.673541 2.174423 3.432233 4.598510 18 O 6.189203 5.014114 3.862256 4.247275 5.591842 19 S 4.885648 3.822920 2.686959 3.038630 4.306154 6 7 8 9 10 6 C 0.000000 7 H 4.825265 0.000000 8 H 2.159469 5.327065 0.000000 9 H 3.410267 3.444207 2.482562 0.000000 10 C 4.279791 1.108197 4.673068 2.749698 0.000000 11 C 3.814507 2.903260 5.389751 4.660051 2.815789 12 H 2.158836 4.966728 4.307823 4.983415 4.641788 13 H 1.088724 5.897574 2.485813 4.307132 5.368180 14 H 4.086198 3.996722 5.938412 5.570669 3.909742 15 O 4.642173 3.050092 5.971844 4.907886 2.723449 16 H 4.471918 2.533589 5.917133 4.964537 2.879502 17 H 4.846838 1.750396 4.754296 2.445465 1.103962 18 O 6.431998 2.772770 7.103153 5.201557 2.636986 19 S 5.082534 2.461276 5.815272 4.167850 1.844510 11 12 13 14 15 11 C 0.000000 12 H 2.763761 0.000000 13 H 4.693740 2.483950 0.000000 14 H 1.108933 2.467756 4.777508 0.000000 15 O 1.431167 3.808992 5.556619 1.992427 0.000000 16 H 1.106918 3.493402 5.368601 1.803795 2.079232 17 H 3.912199 5.554138 5.916909 4.997754 3.690904 18 O 3.616886 6.158566 7.474642 4.439874 2.580704 19 S 2.717305 4.932647 6.105479 3.583210 1.696675 16 17 18 19 16 H 0.000000 17 H 3.958052 0.000000 18 O 3.602338 2.987331 0.000000 19 S 3.077420 2.435000 1.459514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310123 0.7082755 0.5817609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653051201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769070920145E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340687 0.000114415 0.000409925 2 6 0.000251004 0.000020019 -0.000234342 3 6 0.000057158 -0.000107790 -0.000517674 4 6 0.000038324 -0.000082435 -0.000255043 5 6 0.000120838 0.000019061 0.000285552 6 6 0.000314606 0.000152387 0.000651431 7 1 0.000021663 -0.000083646 -0.000074971 8 1 0.000032247 0.000020496 0.000062350 9 1 0.000025759 0.000002915 -0.000038291 10 6 0.000035832 -0.000331266 -0.000745388 11 6 -0.000045068 -0.000129272 -0.000393085 12 1 0.000004510 0.000001606 0.000039398 13 1 0.000018155 0.000016163 0.000101106 14 1 -0.000003869 -0.000010132 -0.000030883 15 8 0.000105977 -0.000241134 -0.000726934 16 1 -0.000014014 -0.000011571 -0.000036955 17 1 0.000015783 0.000000807 -0.000111312 18 8 0.000058898 0.000549400 0.001460813 19 16 -0.001378491 0.000099976 0.000154304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460813 RMS 0.000357235 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014250434 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.41580 # 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 2.928219 -1.091069 -0.248722 2 6 0 1.664390 -1.560583 0.117123 3 6 0 0.629626 -0.650742 0.375438 4 6 0 0.874753 0.735327 0.280117 5 6 0 2.142967 1.196303 -0.086652 6 6 0 3.167368 0.283292 -0.353898 7 1 0 -1.019952 -0.859676 1.747590 8 1 0 3.729814 -1.799169 -0.455955 9 1 0 1.484117 -2.630688 0.197969 10 6 0 -0.743137 -1.100855 0.701738 11 6 0 -0.277377 1.672464 0.513899 12 1 0 2.332134 2.265677 -0.173131 13 1 0 4.152122 0.643113 -0.647298 14 1 0 -0.058479 2.721817 0.229879 15 8 0 -1.357329 1.331208 -0.361047 16 1 0 -0.632726 1.649645 1.561967 17 1 0 -0.882106 -2.193254 0.621985 18 8 0 -3.216415 -0.387482 0.140195 19 16 0 -1.897319 -0.272123 -0.474261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422187 1.401882 0.000000 4 C 2.798591 2.433371 1.410801 0.000000 5 C 2.423832 2.805526 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800800 2.421238 1.398001 7 H 4.430221 3.217979 2.155821 2.878788 4.194705 8 H 1.089452 2.156691 3.408997 3.888038 3.409886 9 H 2.157636 1.088191 2.163755 3.421714 3.893707 10 C 3.792403 2.519784 1.481065 2.483324 3.772014 11 C 4.300529 3.792161 2.497821 1.503424 2.538790 12 H 3.410099 3.894919 3.421251 2.161334 1.089415 13 H 2.159673 3.410194 3.889476 3.407307 2.158019 14 H 4.866983 4.617352 3.445117 2.195356 2.696988 15 O 4.924020 4.209738 2.901470 2.397574 3.513626 16 H 4.844630 4.203556 2.879786 2.179820 3.260051 17 H 4.060975 2.672041 2.173813 3.432202 4.598079 18 O 6.197001 5.019857 3.862212 4.244754 5.593104 19 S 4.899731 3.833489 2.692730 3.044410 4.316298 6 7 8 9 10 6 C 0.000000 7 H 4.822476 0.000000 8 H 2.159492 5.319637 0.000000 9 H 3.410158 3.436302 2.482378 0.000000 10 C 4.280453 1.108422 4.672813 2.748605 0.000000 11 C 3.814333 2.912927 5.389845 4.660450 2.818423 12 H 2.158737 4.969254 4.307722 4.983096 4.642868 13 H 1.088712 5.894422 2.485899 4.307029 5.368880 14 H 4.085742 4.006865 5.938084 5.570452 3.912062 15 O 4.644466 3.059436 5.973884 4.907437 2.724275 16 H 4.469695 2.545800 5.915918 4.966163 2.883996 17 H 4.846016 1.750547 4.752585 2.443389 1.104087 18 O 6.437915 2.762451 7.113252 5.208677 2.634642 19 S 5.096472 2.460003 5.830680 4.177180 1.844426 11 12 13 14 15 11 C 0.000000 12 H 2.762872 0.000000 13 H 4.693443 2.483930 0.000000 14 H 1.108930 2.466882 4.776987 0.000000 15 O 1.431182 3.810601 5.559628 1.992486 0.000000 16 H 1.106906 3.490051 5.365513 1.803821 2.079528 17 H 3.914224 5.553883 5.916038 4.999003 3.689718 18 O 3.608459 6.158232 7.481818 4.432645 2.580957 19 S 2.717001 4.941597 6.120730 3.583410 1.695606 16 17 18 19 16 H 0.000000 17 H 3.964042 0.000000 18 O 3.584239 2.990307 0.000000 19 S 3.072233 2.433754 1.459753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383865 0.7066272 0.5803866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2247781573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770892234329E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-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 0.000299870 0.000111568 0.000361521 2 6 0.000225486 0.000021358 -0.000237310 3 6 0.000049216 -0.000096433 -0.000477828 4 6 0.000034158 -0.000074108 -0.000218850 5 6 0.000106779 0.000022071 0.000299461 6 6 0.000282160 0.000144833 0.000618481 7 1 0.000020193 -0.000078931 -0.000071873 8 1 0.000028645 0.000018824 0.000054011 9 1 0.000023427 0.000003608 -0.000038962 10 6 0.000029860 -0.000312100 -0.000695219 11 6 -0.000052660 -0.000121731 -0.000377433 12 1 0.000003678 0.000001282 0.000041440 13 1 0.000014847 0.000014764 0.000095773 14 1 -0.000004426 -0.000009667 -0.000029643 15 8 0.000125523 -0.000252177 -0.000734352 16 1 -0.000016327 -0.000010528 -0.000036941 17 1 0.000014942 0.000002574 -0.000104235 18 8 0.000101676 0.000542258 0.001387671 19 16 -0.001287048 0.000072536 0.000164287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387671 RMS 0.000338784 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015003486 at pt 95 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.68510 # 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 2.933891 -1.088969 -0.242542 2 6 0 1.667887 -1.560487 0.112858 3 6 0 0.630300 -0.652430 0.366923 4 6 0 0.874839 0.733954 0.276477 5 6 0 2.145034 1.197033 -0.081085 6 6 0 3.172435 0.285900 -0.342761 7 1 0 -1.016930 -0.875451 1.738112 8 1 0 3.737730 -1.795786 -0.445362 9 1 0 1.488178 -2.630993 0.189641 10 6 0 -0.742210 -1.106372 0.689161 11 6 0 -0.278454 1.670351 0.507071 12 1 0 2.333518 2.266809 -0.164045 13 1 0 4.158978 0.647436 -0.627881 14 1 0 -0.059411 2.719765 0.223420 15 8 0 -1.355343 1.327865 -0.371229 16 1 0 -0.636611 1.647478 1.554160 17 1 0 -0.879227 -2.198391 0.599762 18 8 0 -3.216369 -0.380148 0.159697 19 16 0 -1.905355 -0.271661 -0.473589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422509 1.402035 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805209 2.432210 1.398459 0.000000 6 C 1.399004 2.424953 2.801173 2.421396 1.397924 7 H 4.424654 3.212315 2.154823 2.881900 4.195555 8 H 1.089441 2.156670 3.409280 3.888030 3.409742 9 H 2.157476 1.088198 2.163815 3.421490 3.893397 10 C 3.792373 2.519308 1.481109 2.484342 3.772948 11 C 4.300573 3.792355 2.498157 1.503362 2.538356 12 H 3.409964 3.894602 3.421233 2.161353 1.089416 13 H 2.159729 3.410154 3.889841 3.407480 2.158012 14 H 4.866563 4.616961 3.444995 2.195241 2.696482 15 O 4.924955 4.209137 2.899864 2.397075 3.514817 16 H 4.844045 4.204652 2.881696 2.179789 3.257987 17 H 4.059576 2.670541 2.173219 3.432187 4.597675 18 O 6.204025 5.025073 3.861857 4.241798 5.593758 19 S 4.913215 3.843573 2.698331 3.050138 4.326289 6 7 8 9 10 6 C 0.000000 7 H 4.819704 0.000000 8 H 2.159514 5.312378 0.000000 9 H 3.410049 3.428594 2.482193 0.000000 10 C 4.281090 1.108645 4.672504 2.747475 0.000000 11 C 3.814126 2.922656 5.389894 4.660827 2.821067 12 H 2.158639 4.971669 4.307624 4.982786 4.643965 13 H 1.088701 5.891276 2.485980 4.306926 5.369552 14 H 4.085228 4.017052 5.937655 5.570169 3.914390 15 O 4.646211 3.068948 5.975122 4.906398 2.725045 16 H 4.467778 2.558056 5.915151 4.968094 2.888437 17 H 4.845206 1.750707 4.750859 2.441301 1.104206 18 O 6.443051 2.752136 7.122473 5.215359 2.632338 19 S 5.109985 2.458756 5.845354 4.185975 1.844353 11 12 13 14 15 11 C 0.000000 12 H 2.761984 0.000000 13 H 4.693109 2.483912 0.000000 14 H 1.108921 2.466051 4.776408 0.000000 15 O 1.431222 3.812117 5.562068 1.992594 0.000000 16 H 1.106886 3.486756 5.362748 1.803837 2.079868 17 H 3.916208 5.553660 5.915180 5.000199 3.688359 18 O 3.599522 6.157308 7.488121 4.424918 2.581203 19 S 2.716599 4.950525 6.135527 3.583568 1.694543 16 17 18 19 16 H 0.000000 17 H 3.969943 0.000000 18 O 3.565241 2.993643 0.000000 19 S 3.066688 2.432552 1.459993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454467 0.7050920 0.5791252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902346868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772618677930E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 0.000264673 0.000108544 0.000319971 2 6 0.000203559 0.000022331 -0.000237454 3 6 0.000042267 -0.000086775 -0.000441949 4 6 0.000029757 -0.000067098 -0.000188850 5 6 0.000093153 0.000023766 0.000307407 6 6 0.000252892 0.000137087 0.000586875 7 1 0.000018936 -0.000074569 -0.000069005 8 1 0.000025521 0.000017401 0.000046947 9 1 0.000021471 0.000004266 -0.000039133 10 6 0.000024633 -0.000294717 -0.000648916 11 6 -0.000058542 -0.000114692 -0.000362569 12 1 0.000002763 0.000000833 0.000042648 13 1 0.000011848 0.000013413 0.000090728 14 1 -0.000004863 -0.000009269 -0.000028625 15 8 0.000137458 -0.000259521 -0.000730389 16 1 -0.000017855 -0.000009475 -0.000036804 17 1 0.000014145 0.000004178 -0.000097682 18 8 0.000139034 0.000534558 0.001313669 19 16 -0.001200848 0.000049736 0.000173132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313669 RMS 0.000321166 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015813270 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.95440 # 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 2.939223 -1.086844 -0.236762 2 6 0 1.671182 -1.560348 0.108375 3 6 0 0.630906 -0.654067 0.358598 4 6 0 0.874857 0.732627 0.273162 5 6 0 2.146983 1.197805 -0.075115 6 6 0 3.177229 0.288533 -0.331612 7 1 0 -1.013999 -0.891198 1.728680 8 1 0 3.745154 -1.792389 -0.435610 9 1 0 1.492017 -2.631251 0.180870 10 6 0 -0.741325 -1.111871 0.676760 11 6 0 -0.279682 1.668267 0.500160 12 1 0 2.334827 2.267981 -0.154278 13 1 0 4.165482 0.651770 -0.608483 14 1 0 -0.060478 2.717714 0.216812 15 8 0 -1.353125 1.324270 -0.381858 16 1 0 -0.641020 1.645457 1.546130 17 1 0 -0.876363 -2.203418 0.577721 18 8 0 -3.215844 -0.372530 0.179233 19 16 0 -1.913213 -0.271332 -0.472835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422824 1.402188 0.000000 4 C 2.798590 2.432904 1.410579 0.000000 5 C 2.423509 2.804900 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801543 2.421546 1.397846 7 H 4.419186 3.206766 2.153849 2.884981 4.196357 8 H 1.089431 2.156646 3.409558 3.888016 3.409600 9 H 2.157316 1.088204 2.163875 3.421269 3.893093 10 C 3.792306 2.518806 1.481158 2.485379 3.773889 11 C 4.300586 3.792535 2.498488 1.503300 2.537908 12 H 3.409831 3.894293 3.421221 2.161372 1.089417 13 H 2.159784 3.410115 3.890204 3.407645 2.158003 14 H 4.866066 4.616516 3.444855 2.195131 2.695965 15 O 4.925320 4.208062 2.898012 2.396456 3.515799 16 H 4.843791 4.206020 2.883720 2.179814 3.256038 17 H 4.058179 2.669047 2.172640 3.432185 4.597296 18 O 6.210326 5.029807 3.861207 4.238400 5.593796 19 S 4.926147 3.853214 2.703758 3.055779 4.336097 6 7 8 9 10 6 C 0.000000 7 H 4.816944 0.000000 8 H 2.159535 5.305265 0.000000 9 H 3.409943 3.421055 2.482008 0.000000 10 C 4.281706 1.108866 4.672148 2.746314 0.000000 11 C 3.813888 2.932464 5.389908 4.661192 2.823733 12 H 2.158542 4.973990 4.307526 4.982482 4.645077 13 H 1.088689 5.888132 2.486056 4.306822 5.370199 14 H 4.084659 4.027306 5.937131 5.569826 3.916737 15 O 4.647514 3.078584 5.975693 4.904859 2.725757 16 H 4.466115 2.570419 5.914778 4.970313 2.892874 17 H 4.844410 1.750877 4.749127 2.439213 1.104319 18 O 6.447429 2.741884 7.130886 5.221665 2.630095 19 S 5.123084 2.457537 5.859362 4.194298 1.844287 11 12 13 14 15 11 C 0.000000 12 H 2.761088 0.000000 13 H 4.692743 2.483896 0.000000 14 H 1.108908 2.465250 4.775770 0.000000 15 O 1.431283 3.813578 5.564049 1.992745 0.000000 16 H 1.106861 3.483474 5.360246 1.803844 2.080240 17 H 3.918161 5.553465 5.914337 5.001347 3.686825 18 O 3.590111 6.155768 7.493575 4.416714 2.581409 19 S 2.716098 4.959379 6.149882 3.583663 1.693494 16 17 18 19 16 H 0.000000 17 H 3.975807 0.000000 18 O 3.545476 2.997351 0.000000 19 S 3.060846 2.431395 1.460234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522001 0.7036620 0.5779686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611364604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774254596922E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 0.000234197 0.000105184 0.000284591 2 6 0.000184710 0.000023004 -0.000234919 3 6 0.000036202 -0.000078488 -0.000409512 4 6 0.000025367 -0.000061169 -0.000164257 5 6 0.000080146 0.000024284 0.000310006 6 6 0.000226427 0.000129163 0.000556336 7 1 0.000017858 -0.000070529 -0.000066419 8 1 0.000022781 0.000016176 0.000041018 9 1 0.000019822 0.000004873 -0.000038832 10 6 0.000020014 -0.000278734 -0.000606228 11 6 -0.000062711 -0.000107971 -0.000348205 12 1 0.000001813 0.000000296 0.000043106 13 1 0.000009112 0.000012095 0.000085910 14 1 -0.000005171 -0.000008906 -0.000027765 15 8 0.000142911 -0.000263153 -0.000716696 16 1 -0.000018701 -0.000008417 -0.000036479 17 1 0.000013380 0.000005713 -0.000091619 18 8 0.000171484 0.000525008 0.001239212 19 16 -0.001119642 0.000031571 0.000180753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239212 RMS 0.000304134 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016706130 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.22371 # 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 2.944257 -1.084697 -0.231321 2 6 0 1.674305 -1.560173 0.103710 3 6 0 0.631450 -0.655663 0.350435 4 6 0 0.874801 0.731335 0.270111 5 6 0 2.148804 1.198603 -0.068807 6 6 0 3.181766 0.291180 -0.320451 7 1 0 -1.011140 -0.906950 1.719274 8 1 0 3.752156 -1.788981 -0.426572 9 1 0 1.495677 -2.631465 0.171730 10 6 0 -0.740479 -1.117362 0.664505 11 6 0 -0.281043 1.666213 0.493161 12 1 0 2.336036 2.269178 -0.143943 13 1 0 4.171654 0.656105 -0.589098 14 1 0 -0.061660 2.715662 0.210024 15 8 0 -1.350746 1.320454 -0.392830 16 1 0 -0.645846 1.643601 1.537902 17 1 0 -0.873514 -2.208345 0.555814 18 8 0 -3.214851 -0.364643 0.198762 19 16 0 -1.920897 -0.271117 -0.472002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423136 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432371 1.398673 0.000000 6 C 1.399068 2.424842 2.801912 2.421691 1.397767 7 H 4.413795 3.201307 2.152897 2.888049 4.197122 8 H 1.089422 2.156622 3.409832 3.887998 3.409457 9 H 2.157157 1.088210 2.163935 3.421051 3.892795 10 C 3.792210 2.518284 1.481214 2.486435 3.774837 11 C 4.300574 3.792706 2.498824 1.503237 2.537443 12 H 3.409699 3.893988 3.421216 2.161390 1.089418 13 H 2.159837 3.410076 3.890566 3.407806 2.157993 14 H 4.865496 4.616020 3.444699 2.195022 2.695434 15 O 4.925229 4.206601 2.895959 2.395748 3.516629 16 H 4.843821 4.207632 2.885858 2.179883 3.254167 17 H 4.056789 2.667565 2.172076 3.432193 4.596939 18 O 6.215953 5.034101 3.860276 4.234562 5.593221 19 S 4.938580 3.862459 2.709014 3.061303 4.345700 6 7 8 9 10 6 C 0.000000 7 H 4.814193 0.000000 8 H 2.159555 5.298266 0.000000 9 H 3.409837 3.413646 2.481822 0.000000 10 C 4.282305 1.109085 4.671755 2.745128 0.000000 11 C 3.813623 2.942374 5.389895 4.661554 2.826434 12 H 2.158446 4.976239 4.307427 4.982183 4.646201 13 H 1.088678 5.884988 2.486129 4.306719 5.370825 14 H 4.084034 4.037656 5.936519 5.569428 3.919110 15 O 4.648473 3.088307 5.975728 4.902908 2.726413 16 H 4.464653 2.582952 5.914744 4.972799 2.897360 17 H 4.843631 1.751060 4.747396 2.437133 1.104425 18 O 6.451077 2.731739 7.138555 5.227647 2.627930 19 S 5.135788 2.456346 5.872777 4.202215 1.844225 11 12 13 14 15 11 C 0.000000 12 H 2.760175 0.000000 13 H 4.692346 2.483881 0.000000 14 H 1.108891 2.464465 4.775073 0.000000 15 O 1.431360 3.815020 5.565679 1.992932 0.000000 16 H 1.106832 3.480168 5.357946 1.803843 2.080632 17 H 3.920095 5.553294 5.913511 5.002451 3.685118 18 O 3.580262 6.153601 7.498207 4.408063 2.581554 19 S 2.715495 4.968119 6.163817 3.583682 1.692465 16 17 18 19 16 H 0.000000 17 H 3.981685 0.000000 18 O 3.525071 3.001430 0.000000 19 S 3.054769 2.430282 1.460476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586543 0.7023288 0.5769083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369228903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775802900420E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 0.000207674 0.000101432 0.000254636 2 6 0.000168444 0.000023426 -0.000229927 3 6 0.000030930 -0.000071328 -0.000380009 4 6 0.000021188 -0.000056080 -0.000144317 5 6 0.000067846 0.000023794 0.000307908 6 6 0.000202440 0.000121054 0.000526605 7 1 0.000016931 -0.000066765 -0.000064140 8 1 0.000020353 0.000015097 0.000036083 9 1 0.000018423 0.000005420 -0.000038100 10 6 0.000015887 -0.000263829 -0.000566778 11 6 -0.000065227 -0.000101442 -0.000334065 12 1 0.000000863 -0.000000295 0.000042897 13 1 0.000006598 0.000010803 0.000081273 14 1 -0.000005348 -0.000008559 -0.000027011 15 8 0.000142934 -0.000263204 -0.000694858 16 1 -0.000018967 -0.000007362 -0.000035926 17 1 0.000012645 0.000007253 -0.000085987 18 8 0.000199422 0.000512866 0.001164552 19 16 -0.001043036 0.000017721 0.000187164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164552 RMS 0.000287495 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017708728 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.49303 # 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 2.949033 -1.082535 -0.226156 2 6 0 1.677282 -1.559966 0.098898 3 6 0 0.631936 -0.657228 0.342407 4 6 0 0.874666 0.730067 0.267266 5 6 0 2.150491 1.199415 -0.062224 6 6 0 3.186065 0.293831 -0.309276 7 1 0 -1.008338 -0.922745 1.709869 8 1 0 3.758797 -1.785565 -0.418118 9 1 0 1.499197 -2.631638 0.162292 10 6 0 -0.739668 -1.122858 0.652361 11 6 0 -0.282517 1.664192 0.486068 12 1 0 2.337124 2.270383 -0.133142 13 1 0 4.177516 0.660428 -0.569714 14 1 0 -0.062939 2.713605 0.203025 15 8 0 -1.348267 1.316448 -0.404046 16 1 0 -0.650990 1.641926 1.529496 17 1 0 -0.870677 -2.213179 0.533978 18 8 0 -3.213402 -0.356509 0.218256 19 16 0 -1.928417 -0.270995 -0.471091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423445 1.402491 0.000000 4 C 2.798569 2.432446 1.410373 0.000000 5 C 2.423187 2.804294 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802281 2.421831 1.397688 7 H 4.408459 3.195909 2.151965 2.891124 4.197865 8 H 1.089413 2.156596 3.410103 3.887978 3.409313 9 H 2.156997 1.088216 2.163995 3.420836 3.892500 10 C 3.792088 2.517744 1.481277 2.487511 3.775791 11 C 4.300544 3.792875 2.499170 1.503175 2.536960 12 H 3.409566 3.893687 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890928 3.407962 2.157982 14 H 4.864858 4.615476 3.444531 2.194915 2.694884 15 O 4.924789 4.204838 2.893751 2.394981 3.517364 16 H 4.844086 4.209463 2.888112 2.179986 3.252335 17 H 4.055409 2.666099 2.171527 3.432209 4.596598 18 O 6.220950 5.037990 3.859076 4.230290 5.592040 19 S 4.950566 3.871356 2.714104 3.066687 4.355085 6 7 8 9 10 6 C 0.000000 7 H 4.811447 0.000000 8 H 2.159574 5.291348 0.000000 9 H 3.409732 3.406323 2.481635 0.000000 10 C 4.282889 1.109302 4.671327 2.743920 0.000000 11 C 3.813335 2.952413 5.389860 4.661918 2.829185 12 H 2.158351 4.978440 4.307328 4.981888 4.647338 13 H 1.088667 5.881838 2.486200 4.306614 5.371432 14 H 4.083355 4.048135 5.935825 5.568980 3.921519 15 O 4.649183 3.098092 5.975349 4.900630 2.727014 16 H 4.463344 2.595721 5.914991 4.975530 2.901942 17 H 4.842865 1.751255 4.745669 2.435069 1.104526 18 O 6.454023 2.721734 7.145540 5.233348 2.625852 19 S 5.148120 2.455180 5.885672 4.209791 1.844163 11 12 13 14 15 11 C 0.000000 12 H 2.759241 0.000000 13 H 4.691920 2.483866 0.000000 14 H 1.108871 2.463688 4.774319 0.000000 15 O 1.431451 3.816476 5.567054 1.993150 0.000000 16 H 1.106802 3.476802 5.355791 1.803836 2.081037 17 H 3.922019 5.553140 5.912700 5.003516 3.683239 18 O 3.570020 6.150803 7.502049 4.399005 2.581622 19 S 2.714790 4.976711 6.177353 3.583612 1.691463 16 17 18 19 16 H 0.000000 17 H 3.987626 0.000000 18 O 3.504147 3.005871 0.000000 19 S 3.048514 2.429209 1.460719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648162 0.7010844 0.5759356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170369869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777265403910E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 0.000184421 0.000097247 0.000229365 2 6 0.000154330 0.000023635 -0.000222744 3 6 0.000026353 -0.000065074 -0.000352961 4 6 0.000017379 -0.000051636 -0.000128292 5 6 0.000056313 0.000022467 0.000301735 6 6 0.000180635 0.000112803 0.000497461 7 1 0.000016133 -0.000063229 -0.000062173 8 1 0.000018174 0.000014122 0.000032000 9 1 0.000017226 0.000005897 -0.000036986 10 6 0.000012158 -0.000249713 -0.000530118 11 6 -0.000066209 -0.000095017 -0.000319914 12 1 -0.000000065 -0.000000910 0.000042106 13 1 0.000004272 0.000009530 0.000076771 14 1 -0.000005401 -0.000008214 -0.000026309 15 8 0.000138527 -0.000259913 -0.000666369 16 1 -0.000018751 -0.000006324 -0.000035124 17 1 0.000011934 0.000008854 -0.000080720 18 8 0.000223161 0.000497762 0.001089860 19 16 -0.000970589 0.000007713 0.000192412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089860 RMS 0.000271106 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018851356 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.76236 # 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 2.953585 -1.080363 -0.221206 2 6 0 1.680140 -1.559732 0.093974 3 6 0 0.632369 -0.658770 0.334483 4 6 0 0.874450 0.728814 0.264574 5 6 0 2.152041 1.200227 -0.055422 6 6 0 3.190144 0.296477 -0.298085 7 1 0 -1.005576 -0.938622 1.700435 8 1 0 3.765136 -1.782144 -0.410124 9 1 0 1.502610 -2.631772 0.152622 10 6 0 -0.738888 -1.128371 0.640292 11 6 0 -0.284086 1.662205 0.478877 12 1 0 2.338077 2.271581 -0.121970 13 1 0 4.183089 0.664730 -0.550318 14 1 0 -0.064295 2.711540 0.195791 15 8 0 -1.345747 1.312287 -0.415422 16 1 0 -0.656362 1.640448 1.520933 17 1 0 -0.867853 -2.217928 0.512145 18 8 0 -3.211506 -0.348155 0.237696 19 16 0 -1.935781 -0.270945 -0.470102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423752 1.402641 0.000000 4 C 2.798555 2.432218 1.410276 0.000000 5 C 2.423025 2.803994 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802650 2.421970 1.397608 7 H 4.403152 3.190543 2.151048 2.894225 4.198602 8 H 1.089404 2.156569 3.410372 3.887955 3.409168 9 H 2.156837 1.088222 2.164055 3.420623 3.892206 10 C 3.791943 2.517187 1.481347 2.488605 3.776751 11 C 4.300501 3.793048 2.499532 1.503113 2.536457 12 H 3.409432 3.893388 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891290 3.408116 2.157971 14 H 4.864156 4.614887 3.444352 2.194806 2.694312 15 O 4.924099 4.202852 2.891429 2.394182 3.518050 16 H 4.844541 4.211485 2.890483 2.180114 3.250510 17 H 4.054040 2.664649 2.170992 3.432229 4.596267 18 O 6.225357 5.041505 3.857620 4.225591 5.590263 19 S 4.962158 3.879953 2.719037 3.071916 4.364241 6 7 8 9 10 6 C 0.000000 7 H 4.808702 0.000000 8 H 2.159591 5.284476 0.000000 9 H 3.409627 3.399041 2.481447 0.000000 10 C 4.283460 1.109518 4.670869 2.742690 0.000000 11 C 3.813024 2.962609 5.389811 4.662292 2.831998 12 H 2.158255 4.980620 4.307228 4.981594 4.648486 13 H 1.088656 5.878680 2.486269 4.306510 5.372022 14 H 4.082623 4.058774 5.935054 5.568486 3.923973 15 O 4.649725 3.107918 5.974668 4.898103 2.727566 16 H 4.462139 2.608788 5.915468 4.978484 2.906664 17 H 4.842111 1.751463 4.743951 2.433026 1.104622 18 O 6.456294 2.711896 7.151890 5.238801 2.623864 19 S 5.160103 2.454038 5.898116 4.217087 1.844101 11 12 13 14 15 11 C 0.000000 12 H 2.758278 0.000000 13 H 4.691466 2.483852 0.000000 14 H 1.108851 2.462910 4.773508 0.000000 15 O 1.431551 3.817973 5.568263 1.993391 0.000000 16 H 1.106771 3.473344 5.353727 1.803825 2.081445 17 H 3.923942 5.552997 5.911900 5.004542 3.681192 18 O 3.559425 6.147378 7.505128 4.389582 2.581606 19 S 2.713988 4.985128 6.190517 3.583447 1.690489 16 17 18 19 16 H 0.000000 17 H 3.993676 0.000000 18 O 3.482816 3.010662 0.000000 19 S 3.042131 2.428173 1.460963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706914 0.6999211 0.5750424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009434904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000166 -0.000158 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778643147905E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163861 0.000092633 0.000208033 2 6 0.000141976 0.000023667 -0.000213649 3 6 0.000022389 -0.000059542 -0.000327920 4 6 0.000014049 -0.000047669 -0.000115486 5 6 0.000045581 0.000020479 0.000292092 6 6 0.000160742 0.000104449 0.000468712 7 1 0.000015444 -0.000059871 -0.000060509 8 1 0.000016195 0.000013217 0.000028633 9 1 0.000016186 0.000006303 -0.000035541 10 6 0.000008737 -0.000236148 -0.000495793 11 6 -0.000065822 -0.000088645 -0.000305553 12 1 -0.000000950 -0.000001525 0.000040816 13 1 0.000002105 0.000008274 0.000072368 14 1 -0.000005339 -0.000007863 -0.000025610 15 8 0.000130639 -0.000253587 -0.000632609 16 1 -0.000018145 -0.000005315 -0.000034073 17 1 0.000011242 0.000010553 -0.000075743 18 8 0.000242972 0.000479590 0.001015267 19 16 -0.000901862 0.000000999 0.000196567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015267 RMS 0.000254876 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020168554 at pt 95 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.03168 # 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 2.957946 -1.078188 -0.216413 2 6 0 1.682899 -1.559476 0.088968 3 6 0 0.632753 -0.660294 0.326637 4 6 0 0.874150 0.727568 0.261985 5 6 0 2.153452 1.201031 -0.048453 6 6 0 3.194017 0.299109 -0.286871 7 1 0 -1.002842 -0.954624 1.690940 8 1 0 3.771222 -1.778721 -0.402474 9 1 0 1.505947 -2.631872 0.142781 10 6 0 -0.738134 -1.133908 0.628258 11 6 0 -0.285732 1.660256 0.471583 12 1 0 2.338883 2.272759 -0.110515 13 1 0 4.188391 0.669002 -0.530899 14 1 0 -0.065708 2.709467 0.188302 15 8 0 -1.343235 1.308000 -0.426885 16 1 0 -0.661879 1.639176 1.512231 17 1 0 -0.865038 -2.222594 0.490245 18 8 0 -3.209174 -0.339612 0.257070 19 16 0 -1.943003 -0.270947 -0.469036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424058 1.402790 0.000000 4 C 2.798540 2.431991 1.410182 0.000000 5 C 2.422862 2.803695 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803020 2.422108 1.397527 7 H 4.397852 3.185179 2.150145 2.897375 4.199348 8 H 1.089396 2.156542 3.410640 3.887932 3.409022 9 H 2.156677 1.088228 2.164114 3.420411 3.891912 10 C 3.791778 2.516614 1.481424 2.489720 3.777717 11 C 4.300449 3.793228 2.499915 1.503052 2.535930 12 H 3.409296 3.893088 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891652 3.408268 2.157959 14 H 4.863394 4.614257 3.444165 2.194694 2.693715 15 O 4.923246 4.200715 2.889032 2.393374 3.518732 16 H 4.845143 4.213673 2.892969 2.180259 3.248661 17 H 4.052683 2.663219 2.170468 3.432249 4.595943 18 O 6.229209 5.044671 3.855915 4.220477 5.587905 19 S 4.973405 3.888295 2.723822 3.076975 4.373163 6 7 8 9 10 6 C 0.000000 7 H 4.805956 0.000000 8 H 2.159608 5.277613 0.000000 9 H 3.409521 3.391751 2.481258 0.000000 10 C 4.284019 1.109732 4.670384 2.741438 0.000000 11 C 3.812693 2.972991 5.389751 4.662680 2.834884 12 H 2.158159 4.982807 4.307125 4.981300 4.649645 13 H 1.088646 5.875511 2.486337 4.306404 5.372595 14 H 4.081840 4.069607 5.934212 5.567950 3.926480 15 O 4.650175 3.117774 5.973785 4.895401 2.728074 16 H 4.460996 2.622211 5.916122 4.981638 2.911566 17 H 4.841367 1.751687 4.742244 2.431010 1.104713 18 O 6.457917 2.702244 7.157650 5.244033 2.621969 19 S 5.171762 2.452919 5.910176 4.224162 1.844034 11 12 13 14 15 11 C 0.000000 12 H 2.757282 0.000000 13 H 4.690984 2.483836 0.000000 14 H 1.108829 2.462126 4.772641 0.000000 15 O 1.431658 3.819535 5.569383 1.993650 0.000000 16 H 1.106743 3.469770 5.351705 1.803810 2.081849 17 H 3.925872 5.552858 5.911109 5.005529 3.678980 18 O 3.548521 6.143333 7.507474 4.379839 2.581501 19 S 2.713090 4.993348 6.203332 3.583182 1.689548 16 17 18 19 16 H 0.000000 17 H 3.999875 0.000000 18 O 3.461177 3.015786 0.000000 19 S 3.035666 2.427170 1.461209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762843 0.6988320 0.5742208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881427484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779936671821E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 0.000145465 0.000087593 0.000189961 2 6 0.000131082 0.000023541 -0.000202935 3 6 0.000018947 -0.000054553 -0.000304475 4 6 0.000011240 -0.000044054 -0.000105244 5 6 0.000035698 0.000017990 0.000279547 6 6 0.000142525 0.000096066 0.000440193 7 1 0.000014843 -0.000056641 -0.000059134 8 1 0.000014376 0.000012354 0.000025848 9 1 0.000015268 0.000006637 -0.000033818 10 6 0.000005577 -0.000222940 -0.000463348 11 6 -0.000064233 -0.000082304 -0.000290822 12 1 -0.000001775 -0.000002120 0.000039115 13 1 0.000000075 0.000007037 0.000068027 14 1 -0.000005179 -0.000007505 -0.000024875 15 8 0.000120142 -0.000244579 -0.000594849 16 1 -0.000017236 -0.000004348 -0.000032785 17 1 0.000010568 0.000012381 -0.000070984 18 8 0.000259037 0.000458422 0.000940920 19 16 -0.000836418 -0.000002980 0.000199657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940920 RMS 0.000238751 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021696793 at pt 95 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.30101 # 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 2.962143 -1.076014 -0.211725 2 6 0 1.685579 -1.559202 0.083910 3 6 0 0.633093 -0.661806 0.318844 4 6 0 0.873766 0.726323 0.259455 5 6 0 2.154723 1.201816 -0.041365 6 6 0 3.197700 0.301718 -0.275631 7 1 0 -1.000124 -0.970789 1.681350 8 1 0 3.777097 -1.775302 -0.395060 9 1 0 1.509233 -2.631938 0.132827 10 6 0 -0.737406 -1.139477 0.616220 11 6 0 -0.287439 1.658348 0.464183 12 1 0 2.339534 2.273908 -0.098854 13 1 0 4.193440 0.673233 -0.511443 14 1 0 -0.067159 2.707386 0.180544 15 8 0 -1.340775 1.303619 -0.438375 16 1 0 -0.667472 1.638121 1.503407 17 1 0 -0.862233 -2.227179 0.468209 18 8 0 -3.206412 -0.330909 0.276367 19 16 0 -1.950093 -0.270982 -0.467894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424365 1.402940 0.000000 4 C 2.798526 2.431765 1.410090 0.000000 5 C 2.422696 2.803393 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803390 2.422246 1.397447 7 H 4.392535 3.179787 2.149254 2.900593 4.200122 8 H 1.089388 2.156515 3.410908 3.887910 3.408874 9 H 2.156517 1.088234 2.164173 3.420200 3.891616 10 C 3.791593 2.516024 1.481509 2.490856 3.778688 11 C 4.300391 3.793420 2.500323 1.502991 2.535381 12 H 3.409158 3.892787 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892014 3.408421 2.157947 14 H 4.862577 4.613589 3.443971 2.194579 2.693092 15 O 4.922309 4.198493 2.886595 2.392578 3.519444 16 H 4.845854 4.216004 2.895569 2.180414 3.246762 17 H 4.051338 2.661808 2.169954 3.432265 4.595617 18 O 6.232535 5.047506 3.853972 4.214959 5.584978 19 S 4.984352 3.896423 2.728470 3.081856 4.381847 6 7 8 9 10 6 C 0.000000 7 H 4.803205 0.000000 8 H 2.159624 5.270727 0.000000 9 H 3.409414 3.384407 2.481068 0.000000 10 C 4.284566 1.109946 4.669871 2.740163 0.000000 11 C 3.812343 2.983585 5.389684 4.663087 2.837853 12 H 2.158062 4.985028 4.307020 4.981004 4.650815 13 H 1.088635 5.872329 2.486405 4.306299 5.373153 14 H 4.081009 4.080664 5.933305 5.567375 3.929046 15 O 4.650596 3.127653 5.972792 4.892589 2.728542 16 H 4.459877 2.636045 5.916909 4.984971 2.916683 17 H 4.840628 1.751925 4.740549 2.429025 1.104800 18 O 6.458915 2.692793 7.162855 5.249061 2.620167 19 S 5.183120 2.451820 5.921908 4.231066 1.843963 11 12 13 14 15 11 C 0.000000 12 H 2.756249 0.000000 13 H 4.690476 2.483819 0.000000 14 H 1.108808 2.461328 4.771721 0.000000 15 O 1.431768 3.821179 5.570481 1.993920 0.000000 16 H 1.106716 3.466056 5.349681 1.803793 2.082245 17 H 3.927814 5.552716 5.910324 5.006478 3.676606 18 O 3.537348 6.138679 7.509112 4.369821 2.581307 19 S 2.712103 5.001355 6.215821 3.582818 1.688641 16 17 18 19 16 H 0.000000 17 H 4.006258 0.000000 18 O 3.439320 3.021228 0.000000 19 S 3.029161 2.426198 1.461456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815971 0.6978109 0.5734639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781776277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781146236687E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-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 0.000128840 0.000082179 0.000174483 2 6 0.000121325 0.000023290 -0.000190896 3 6 0.000015960 -0.000049998 -0.000282275 4 6 0.000009017 -0.000040666 -0.000096986 5 6 0.000026635 0.000015154 0.000264666 6 6 0.000125788 0.000087700 0.000411774 7 1 0.000014314 -0.000053495 -0.000058026 8 1 0.000012682 0.000011515 0.000023541 9 1 0.000014442 0.000006899 -0.000031858 10 6 0.000002631 -0.000209943 -0.000432344 11 6 -0.000061640 -0.000075991 -0.000275606 12 1 -0.000002530 -0.000002682 0.000037071 13 1 -0.000001830 0.000005823 0.000063731 14 1 -0.000004936 -0.000007138 -0.000024072 15 8 0.000107837 -0.000233282 -0.000554200 16 1 -0.000016099 -0.000003433 -0.000031285 17 1 0.000009910 0.000014355 -0.000066375 18 8 0.000271513 0.000434469 0.000866977 19 16 -0.000773857 -0.000004755 0.000201680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866977 RMS 0.000222710 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023482560 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.57034 # 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 2.966199 -1.073848 -0.207093 2 6 0 1.688196 -1.558914 0.078827 3 6 0 0.633391 -0.663311 0.311081 4 6 0 0.873300 0.725073 0.256946 5 6 0 2.155857 1.202574 -0.034197 6 6 0 3.201205 0.304297 -0.264361 7 1 0 -0.997413 -0.987156 1.671634 8 1 0 3.782797 -1.771892 -0.387785 9 1 0 1.512488 -2.631975 0.122812 10 6 0 -0.736699 -1.145086 0.604143 11 6 0 -0.289191 1.656484 0.456673 12 1 0 2.340023 2.275016 -0.087059 13 1 0 4.198248 0.677415 -0.491941 14 1 0 -0.068631 2.705298 0.172506 15 8 0 -1.338403 1.299172 -0.449838 16 1 0 -0.673077 1.637287 1.494475 17 1 0 -0.859436 -2.231680 0.445969 18 8 0 -3.203229 -0.322081 0.295586 19 16 0 -1.957063 -0.271033 -0.466675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424672 1.403089 0.000000 4 C 2.798513 2.431539 1.410000 0.000000 5 C 2.422529 2.803087 2.432827 1.399187 0.000000 6 C 1.399211 2.424569 2.803760 2.422387 1.397366 7 H 4.387180 3.174340 2.148372 2.903901 4.200939 8 H 1.089380 2.156488 3.411176 3.887890 3.408725 9 H 2.156356 1.088241 2.164231 3.419990 3.891316 10 C 3.791389 2.515418 1.481600 2.492015 3.779664 11 C 4.300332 3.793627 2.500760 1.502931 2.534806 12 H 3.409017 3.892483 3.421239 2.161467 1.089424 13 H 2.160094 3.409883 3.892377 3.408575 2.157935 14 H 4.861710 4.612886 3.443772 2.194459 2.692443 15 O 4.921356 4.196241 2.884148 2.391811 3.520218 16 H 4.846640 4.218456 2.898281 2.180572 3.244793 17 H 4.050005 2.660420 2.169448 3.432272 4.595285 18 O 6.235357 5.050027 3.851796 4.209051 5.581499 19 S 4.995037 3.904372 2.732991 3.086552 4.390291 6 7 8 9 10 6 C 0.000000 7 H 4.800450 0.000000 8 H 2.159640 5.263784 0.000000 9 H 3.409305 3.376964 2.480878 0.000000 10 C 4.285102 1.110158 4.669331 2.738862 0.000000 11 C 3.811976 2.994418 5.389615 4.663517 2.840916 12 H 2.157963 4.987309 4.306913 4.980705 4.651997 13 H 1.088625 5.869135 2.486473 4.306192 5.373696 14 H 4.080133 4.091972 5.932339 5.566766 3.931676 15 O 4.651045 3.137549 5.971765 4.889727 2.728978 16 H 4.458748 2.650336 5.917789 4.988462 2.922043 17 H 4.839892 1.752178 4.738869 2.427075 1.104884 18 O 6.459309 2.683553 7.167532 5.253898 2.618456 19 S 5.194195 2.450740 5.933363 4.237845 1.843884 11 12 13 14 15 11 C 0.000000 12 H 2.755176 0.000000 13 H 4.689942 2.483799 0.000000 14 H 1.108787 2.460514 4.770750 0.000000 15 O 1.431880 3.822917 5.571611 1.994197 0.000000 16 H 1.106694 3.462185 5.347618 1.803776 2.082627 17 H 3.929772 5.552564 5.909541 5.007384 3.674071 18 O 3.525945 6.133431 7.510063 4.359573 2.581026 19 S 2.711031 5.009134 6.228004 3.582355 1.687770 16 17 18 19 16 H 0.000000 17 H 4.012854 0.000000 18 O 3.417328 3.026970 0.000000 19 S 3.022650 2.425251 1.461704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866300 0.6968525 0.5727657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706372330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782271996820E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113636 0.000076435 0.000161019 2 6 0.000112472 0.000022930 -0.000177799 3 6 0.000013357 -0.000045769 -0.000261013 4 6 0.000007378 -0.000037424 -0.000090178 5 6 0.000018415 0.000012105 0.000247939 6 6 0.000110359 0.000079423 0.000383380 7 1 0.000013841 -0.000050393 -0.000057163 8 1 0.000011081 0.000010691 0.000021603 9 1 0.000013680 0.000007092 -0.000029720 10 6 -0.000000148 -0.000197035 -0.000402417 11 6 -0.000058229 -0.000069720 -0.000259841 12 1 -0.000003207 -0.000003200 0.000034759 13 1 -0.000003620 0.000004636 0.000059450 14 1 -0.000004630 -0.000006765 -0.000023175 15 8 0.000094431 -0.000220104 -0.000511658 16 1 -0.000014802 -0.000002583 -0.000029603 17 1 0.000009265 0.000016486 -0.000061852 18 8 0.000280585 0.000408048 0.000793563 19 16 -0.000713863 -0.000004851 0.000202706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793563 RMS 0.000206762 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025589791 at pt 95 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.83967 # 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 2.970133 -1.071695 -0.202473 2 6 0 1.690763 -1.558616 0.073744 3 6 0 0.633652 -0.664811 0.303331 4 6 0 0.872752 0.723817 0.254424 5 6 0 2.156852 1.203300 -0.026988 6 6 0 3.204542 0.306839 -0.253057 7 1 0 -0.994701 -1.003760 1.661757 8 1 0 3.788352 -1.768496 -0.380563 9 1 0 1.515731 -2.631985 0.112783 10 6 0 -0.736012 -1.150737 0.591992 11 6 0 -0.290975 1.654667 0.449054 12 1 0 2.340348 2.276078 -0.075193 13 1 0 4.202828 0.681539 -0.472388 14 1 0 -0.070107 2.703204 0.164182 15 8 0 -1.336150 1.294687 -0.461233 16 1 0 -0.678644 1.636681 1.485452 17 1 0 -0.856645 -2.236092 0.423463 18 8 0 -3.199629 -0.313160 0.314721 19 16 0 -1.963921 -0.271084 -0.465381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424982 1.403239 0.000000 4 C 2.798504 2.431314 1.409910 0.000000 5 C 2.422358 2.802778 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804130 2.422530 1.397284 7 H 4.381767 3.168812 2.147497 2.907317 4.201817 8 H 1.089372 2.156461 3.411446 3.887873 3.408575 9 H 2.156195 1.088247 2.164289 3.419779 3.891013 10 C 3.791165 2.514793 1.481698 2.493196 3.780647 11 C 4.300275 3.793854 2.501229 1.502872 2.534207 12 H 3.408873 3.892174 3.421245 2.161481 1.089426 13 H 2.160143 3.409842 3.892738 3.408731 2.157923 14 H 4.860798 4.612153 3.443569 2.194334 2.691766 15 O 4.920446 4.194012 2.881720 2.391088 3.521077 16 H 4.847469 4.221010 2.901102 2.180729 3.242735 17 H 4.048685 2.659053 2.168950 3.432266 4.594941 18 O 6.237694 5.052243 3.849394 4.202766 5.577482 19 S 5.005496 3.912174 2.737394 3.091061 4.398496 6 7 8 9 10 6 C 0.000000 7 H 4.797690 0.000000 8 H 2.159655 5.256757 0.000000 9 H 3.409195 3.369378 2.480687 0.000000 10 C 4.285628 1.110369 4.668765 2.737532 0.000000 11 C 3.811593 3.005514 5.389548 4.663973 2.844078 12 H 2.157862 4.989678 4.306803 4.980402 4.653191 13 H 1.088614 5.865929 2.486543 4.306084 5.374224 14 H 4.079213 4.103558 5.931320 5.566127 3.934376 15 O 4.651566 3.147464 5.970772 4.886867 2.729386 16 H 4.457580 2.665128 5.918724 4.992094 2.927672 17 H 4.839155 1.752448 4.737204 2.425164 1.104966 18 O 6.459116 2.674535 7.171702 5.258550 2.616834 19 S 5.205006 2.449677 5.944584 4.244538 1.843797 11 12 13 14 15 11 C 0.000000 12 H 2.754060 0.000000 13 H 4.689381 2.483777 0.000000 14 H 1.108768 2.459681 4.769730 0.000000 15 O 1.431990 3.824760 5.572822 1.994474 0.000000 16 H 1.106676 3.458143 5.345484 1.803758 2.082992 17 H 3.931748 5.552396 5.908755 5.008245 3.671378 18 O 3.514350 6.127604 7.510348 4.349141 2.580665 19 S 2.709881 5.016673 6.239898 3.581797 1.686936 16 17 18 19 16 H 0.000000 17 H 4.019686 0.000000 18 O 3.395270 3.032996 0.000000 19 S 3.016165 2.424327 1.461952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913817 0.6959524 0.5721206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651595488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783314127379E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-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 0.000099599 0.000070444 0.000149054 2 6 0.000104283 0.000022495 -0.000163918 3 6 0.000011079 -0.000041820 -0.000240426 4 6 0.000006316 -0.000034249 -0.000084386 5 6 0.000011025 0.000008961 0.000229865 6 6 0.000096107 0.000071279 0.000354954 7 1 0.000013416 -0.000047306 -0.000056521 8 1 0.000009552 0.000009874 0.000019940 9 1 0.000012960 0.000007219 -0.000027448 10 6 -0.000002784 -0.000184122 -0.000373239 11 6 -0.000054188 -0.000063521 -0.000243507 12 1 -0.000003799 -0.000003663 0.000032241 13 1 -0.000005305 0.000003484 0.000055169 14 1 -0.000004276 -0.000006388 -0.000022171 15 8 0.000080540 -0.000205438 -0.000468066 16 1 -0.000013402 -0.000001806 -0.000027775 17 1 0.000008631 0.000018777 -0.000057358 18 8 0.000286363 0.000379543 0.000720857 19 16 -0.000656118 -0.000003762 0.000202733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720857 RMS 0.000190926 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028099354 at pt 143 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.10900 # 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 2.973960 -1.069560 -0.197829 2 6 0 1.693291 -1.558309 0.068685 3 6 0 0.633879 -0.666306 0.295577 4 6 0 0.872125 0.722551 0.251862 5 6 0 2.157712 1.203987 -0.019769 6 6 0 3.207719 0.309338 -0.241719 7 1 0 -0.991985 -1.020633 1.651688 8 1 0 3.793784 -1.765122 -0.373319 9 1 0 1.518974 -2.631970 0.102787 10 6 0 -0.735343 -1.156435 0.579737 11 6 0 -0.292780 1.652901 0.441325 12 1 0 2.340505 2.277087 -0.063311 13 1 0 4.207188 0.685599 -0.452782 14 1 0 -0.071572 2.701108 0.155569 15 8 0 -1.334042 1.290189 -0.472523 16 1 0 -0.684126 1.636307 1.476349 17 1 0 -0.853861 -2.240408 0.400632 18 8 0 -3.195617 -0.304178 0.333772 19 16 0 -1.970676 -0.271121 -0.464011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 1.403390 0.000000 4 C 2.798499 2.431089 1.409822 0.000000 5 C 2.422186 2.802462 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804500 2.422678 1.397202 7 H 4.376280 3.163179 2.146629 2.910861 4.202772 8 H 1.089364 2.156435 3.411718 3.887861 3.408422 9 H 2.156033 1.088254 2.164346 3.419569 3.890703 10 C 3.790922 2.514148 1.481803 2.494402 3.781635 11 C 4.300221 3.794102 2.501732 1.502814 2.533582 12 H 3.408725 3.891860 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893100 3.408890 2.157911 14 H 4.859846 4.611391 3.443362 2.194202 2.691063 15 O 4.919629 4.191848 2.879333 2.390422 3.522039 16 H 4.848318 4.223648 2.904029 2.180880 3.240573 17 H 4.047376 2.657711 2.168456 3.432242 4.594580 18 O 6.239559 5.054161 3.846769 4.196118 5.572942 19 S 5.015754 3.919856 2.741687 3.095380 4.406459 6 7 8 9 10 6 C 0.000000 7 H 4.794927 0.000000 8 H 2.159670 5.249620 0.000000 9 H 3.409081 3.361610 2.480497 0.000000 10 C 4.286143 1.110580 4.668170 2.736171 0.000000 11 C 3.811194 3.016894 5.389483 4.664459 2.847348 12 H 2.157759 4.992161 4.306690 4.980094 4.654399 13 H 1.088604 5.862714 2.486614 4.305974 5.374737 14 H 4.078254 4.115445 5.930255 5.565460 3.937150 15 O 4.652196 3.157399 5.969871 4.884056 2.729772 16 H 4.456351 2.680457 5.919685 4.995849 2.933589 17 H 4.838414 1.752733 4.735557 2.423298 1.105045 18 O 6.458352 2.665747 7.175379 5.263016 2.615299 19 S 5.215565 2.448629 5.955608 4.251179 1.843701 11 12 13 14 15 11 C 0.000000 12 H 2.752899 0.000000 13 H 4.688796 2.483752 0.000000 14 H 1.108750 2.458825 4.768664 0.000000 15 O 1.432098 3.826711 5.574149 1.994749 0.000000 16 H 1.106663 3.453918 5.343252 1.803742 2.083336 17 H 3.933742 5.552205 5.907964 5.009054 3.668527 18 O 3.502598 6.121214 7.509983 4.338567 2.580229 19 S 2.708659 5.023964 6.251515 3.581148 1.686139 16 17 18 19 16 H 0.000000 17 H 4.026773 0.000000 18 O 3.373211 3.039290 0.000000 19 S 3.009732 2.423422 1.462201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958487 0.6951068 0.5715241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614302978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784272913497E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-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 0.000086480 0.000064246 0.000138120 2 6 0.000096641 0.000021989 -0.000149521 3 6 0.000009087 -0.000038049 -0.000220345 4 6 0.000005791 -0.000031120 -0.000079212 5 6 0.000004486 0.000005810 0.000210852 6 6 0.000082900 0.000063380 0.000326494 7 1 0.000013027 -0.000044189 -0.000056074 8 1 0.000008080 0.000009062 0.000018476 9 1 0.000012266 0.000007284 -0.000025078 10 6 -0.000005337 -0.000171196 -0.000344516 11 6 -0.000049660 -0.000057414 -0.000226586 12 1 -0.000004300 -0.000004069 0.000029572 13 1 -0.000006878 0.000002371 0.000050894 14 1 -0.000003894 -0.000006012 -0.000021052 15 8 0.000066666 -0.000189723 -0.000424176 16 1 -0.000011954 -0.000001109 -0.000025830 17 1 0.000008016 0.000021228 -0.000052846 18 8 0.000289025 0.000349376 0.000648976 19 16 -0.000600440 -0.000001865 0.000201853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648976 RMS 0.000175245 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031115403 at pt 143 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.37834 # 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 2.977692 -1.067450 -0.193127 2 6 0 1.695788 -1.557999 0.063671 3 6 0 0.634073 -0.667799 0.287808 4 6 0 0.871420 0.721275 0.249237 5 6 0 2.158437 1.204632 -0.012570 6 6 0 3.210742 0.311787 -0.230348 7 1 0 -0.989261 -1.037803 1.641396 8 1 0 3.799110 -1.761777 -0.365986 9 1 0 1.522226 -2.631933 0.092863 10 6 0 -0.734692 -1.162179 0.567349 11 6 0 -0.294594 1.651190 0.433488 12 1 0 2.340495 2.278038 -0.051464 13 1 0 4.211335 0.689586 -0.433123 14 1 0 -0.073014 2.699012 0.146668 15 8 0 -1.332099 1.285699 -0.483681 16 1 0 -0.689489 1.636167 1.467180 17 1 0 -0.851082 -2.244619 0.377423 18 8 0 -3.191199 -0.295167 0.352737 19 16 0 -1.977335 -0.271134 -0.462564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425607 1.403542 0.000000 4 C 2.798500 2.430865 1.409733 0.000000 5 C 2.422010 2.802139 2.433086 1.399496 0.000000 6 C 1.399283 2.424383 2.804870 2.422831 1.397120 7 H 4.370705 3.157421 2.145767 2.914549 4.203822 8 H 1.089357 2.156408 3.411993 3.887854 3.408268 9 H 2.155871 1.088261 2.164404 3.419358 3.890387 10 C 3.790658 2.513483 1.481915 2.495634 3.782630 11 C 4.300175 3.794375 2.502270 1.502758 2.532931 12 H 3.408574 3.891540 3.421248 2.161507 1.089431 13 H 2.160243 3.409753 3.893461 3.409053 2.157898 14 H 4.858858 4.610606 3.443154 2.194065 2.690335 15 O 4.918946 4.189786 2.877010 2.389820 3.523118 16 H 4.849163 4.226356 2.907060 2.181021 3.238297 17 H 4.046080 2.656395 2.167966 3.432196 4.594195 18 O 6.240961 5.055783 3.843927 4.189121 5.567894 19 S 5.025834 3.927439 2.745880 3.099507 4.414181 6 7 8 9 10 6 C 0.000000 7 H 4.792165 0.000000 8 H 2.159686 5.242349 0.000000 9 H 3.408965 3.353621 2.480306 0.000000 10 C 4.286647 1.110789 4.667547 2.734775 0.000000 11 C 3.810782 3.028579 5.389426 4.664977 2.850728 12 H 2.157654 4.994782 4.306575 4.979781 4.655620 13 H 1.088593 5.859496 2.486688 4.305863 5.375235 14 H 4.077258 4.127651 5.929148 5.564770 3.939998 15 O 4.652965 3.167358 5.969109 4.881334 2.730141 16 H 4.455041 2.696355 5.920646 4.999712 2.939810 17 H 4.837666 1.753034 4.733928 2.421482 1.105122 18 O 6.457029 2.657194 7.178574 5.267294 2.613847 19 S 5.225885 2.447595 5.966462 4.257794 1.843596 11 12 13 14 15 11 C 0.000000 12 H 2.751692 0.000000 13 H 4.688186 2.483724 0.000000 14 H 1.108735 2.457946 4.767556 0.000000 15 O 1.432201 3.828772 5.575622 1.995016 0.000000 16 H 1.106656 3.449505 5.340903 1.803727 2.083659 17 H 3.935753 5.551985 5.907165 5.009803 3.665518 18 O 3.490723 6.114278 7.508982 4.327892 2.579726 19 S 2.707371 5.030998 6.262866 3.580415 1.685380 16 17 18 19 16 H 0.000000 17 H 4.034128 0.000000 18 O 3.351206 3.045837 0.000000 19 S 3.003374 2.422534 1.462449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000267 0.6943129 0.5709725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591806501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785148811465E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-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 0.000074133 0.000057934 0.000127837 2 6 0.000089381 0.000021436 -0.000134829 3 6 0.000007338 -0.000034457 -0.000200593 4 6 0.000005759 -0.000027986 -0.000074338 5 6 -0.000001229 0.000002739 0.000191265 6 6 0.000070675 0.000055746 0.000298030 7 1 0.000012670 -0.000041024 -0.000055810 8 1 0.000006645 0.000008261 0.000017130 9 1 0.000011583 0.000007298 -0.000022657 10 6 -0.000007780 -0.000158217 -0.000316027 11 6 -0.000044816 -0.000051446 -0.000209159 12 1 -0.000004710 -0.000004413 0.000026826 13 1 -0.000008347 0.000001307 0.000046620 14 1 -0.000003497 -0.000005642 -0.000019813 15 8 0.000053248 -0.000173274 -0.000380558 16 1 -0.000010493 -0.000000501 -0.000023806 17 1 0.000007412 0.000023840 -0.000048265 18 8 0.000288698 0.000318008 0.000578123 19 16 -0.000546669 0.000000391 0.000200023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578123 RMS 0.000159764 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034781379 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.64767 # 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 2.981336 -1.065369 -0.188339 2 6 0 1.698260 -1.557686 0.058723 3 6 0 0.634238 -0.669289 0.280016 4 6 0 0.870641 0.719987 0.246530 5 6 0 2.159031 1.205231 -0.005413 6 6 0 3.213616 0.314183 -0.218945 7 1 0 -0.986527 -1.055296 1.630852 8 1 0 3.804342 -1.758466 -0.358512 9 1 0 1.525495 -2.631878 0.083050 10 6 0 -0.734056 -1.167971 0.554804 11 6 0 -0.296408 1.649538 0.425546 12 1 0 2.340318 2.278928 -0.039694 13 1 0 4.215272 0.693495 -0.413416 14 1 0 -0.074419 2.696919 0.137483 15 8 0 -1.330338 1.281239 -0.494685 16 1 0 -0.694703 1.636266 1.457956 17 1 0 -0.848308 -2.248712 0.353788 18 8 0 -3.186376 -0.286157 0.371616 19 16 0 -1.983904 -0.271111 -0.461040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425923 1.403696 0.000000 4 C 2.798507 2.430642 1.409644 0.000000 5 C 2.421833 2.801809 2.433164 1.399601 0.000000 6 C 1.399305 2.424314 2.805240 2.422989 1.397037 7 H 4.365030 3.151517 2.144910 2.918398 4.204982 8 H 1.089349 2.156382 3.412270 3.887854 3.408113 9 H 2.155707 1.088268 2.164461 3.419146 3.890064 10 C 3.790373 2.512794 1.482033 2.496892 3.783633 11 C 4.300137 3.794673 2.502847 1.502703 2.532255 12 H 3.408420 3.891212 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893820 3.409221 2.157886 14 H 4.857840 4.609800 3.442944 2.193921 2.689582 15 O 4.918429 4.187858 2.874765 2.389291 3.524323 16 H 4.849987 4.229119 2.910190 2.181151 3.235898 17 H 4.044796 2.655106 2.167479 3.432123 4.593782 18 O 6.241906 5.057110 3.840869 4.181789 5.562352 19 S 5.035754 3.934941 2.749978 3.103443 4.421661 6 7 8 9 10 6 C 0.000000 7 H 4.789407 0.000000 8 H 2.159702 5.234925 0.000000 9 H 3.408846 3.345379 2.480114 0.000000 10 C 4.287142 1.110998 4.666893 2.733340 0.000000 11 C 3.810356 3.040585 5.389378 4.665529 2.854225 12 H 2.157546 4.997566 4.306457 4.979460 4.656857 13 H 1.088582 5.856280 2.486763 4.305750 5.375719 14 H 4.076230 4.140194 5.928006 5.564060 3.942924 15 O 4.653896 3.177343 5.968525 4.878734 2.730496 16 H 4.453634 2.712850 5.921585 5.003668 2.946349 17 H 4.836908 1.753351 4.732321 2.419722 1.105199 18 O 6.455159 2.648885 7.181290 5.271377 2.612476 19 S 5.235971 2.446574 5.977168 4.264404 1.843480 11 12 13 14 15 11 C 0.000000 12 H 2.750437 0.000000 13 H 4.687551 2.483691 0.000000 14 H 1.108722 2.457043 4.766409 0.000000 15 O 1.432299 3.830941 5.577261 1.995273 0.000000 16 H 1.106655 3.444898 5.338418 1.803715 2.083958 17 H 3.937779 5.551729 5.906355 5.010485 3.662351 18 O 3.478756 6.106814 7.507356 4.317156 2.579164 19 S 2.706025 5.037770 6.273956 3.579604 1.684657 16 17 18 19 16 H 0.000000 17 H 4.041761 0.000000 18 O 3.329306 3.052623 0.000000 19 S 2.997111 2.421659 1.462697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039100 0.6935682 0.5704627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581862210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785942486095E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-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 0.000062449 0.000051583 0.000117904 2 6 0.000082406 0.000020859 -0.000120089 3 6 0.000005777 -0.000031014 -0.000181088 4 6 0.000006186 -0.000024847 -0.000069533 5 6 -0.000006132 -0.000000181 0.000171463 6 6 0.000059354 0.000048435 0.000269603 7 1 0.000012336 -0.000037789 -0.000055701 8 1 0.000005243 0.000007475 0.000015855 9 1 0.000010900 0.000007258 -0.000020225 10 6 -0.000010122 -0.000145200 -0.000287560 11 6 -0.000039792 -0.000045658 -0.000191273 12 1 -0.000005028 -0.000004699 0.000024049 13 1 -0.000009706 0.000000298 0.000042347 14 1 -0.000003099 -0.000005282 -0.000018458 15 8 0.000040630 -0.000156448 -0.000337721 16 1 -0.000009053 0.000000020 -0.000021735 17 1 0.000006825 0.000026599 -0.000043585 18 8 0.000285472 0.000285889 0.000508495 19 16 -0.000494647 0.000002701 0.000197252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508495 RMS 0.000144536 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039278711 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.91700 # 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 2.984897 -1.063323 -0.183444 2 6 0 1.700710 -1.557374 0.053860 3 6 0 0.634374 -0.670774 0.272193 4 6 0 0.869790 0.718689 0.243729 5 6 0 2.159494 1.205782 0.001678 6 6 0 3.216344 0.316520 -0.207513 7 1 0 -0.983783 -1.073132 1.620029 8 1 0 3.809487 -1.755199 -0.350851 9 1 0 1.528784 -2.631806 0.073381 10 6 0 -0.733436 -1.173807 0.542082 11 6 0 -0.298215 1.647949 0.417502 12 1 0 2.339975 2.279755 -0.028038 13 1 0 4.219004 0.697319 -0.393669 14 1 0 -0.075778 2.694832 0.128016 15 8 0 -1.328770 1.276827 -0.505516 16 1 0 -0.699742 1.636604 1.448688 17 1 0 -0.845539 -2.252673 0.329689 18 8 0 -3.181154 -0.277175 0.390406 19 16 0 -1.990386 -0.271044 -0.459440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426243 1.403851 0.000000 4 C 2.798521 2.430420 1.409553 0.000000 5 C 2.421652 2.801471 2.433236 1.399709 0.000000 6 C 1.399327 2.424240 2.805608 2.423154 1.396954 7 H 4.359246 3.145453 2.144058 2.922423 4.206269 8 H 1.089342 2.156355 3.412551 3.887861 3.407956 9 H 2.155542 1.088276 2.164518 3.418934 3.889733 10 C 3.790066 2.512081 1.482157 2.498178 3.784644 11 C 4.300111 3.795001 2.503461 1.502650 2.531552 12 H 3.408262 3.890877 3.421234 2.161534 1.089438 13 H 2.160342 3.409652 3.894178 3.409394 2.157873 14 H 4.856796 4.608976 3.442733 2.193771 2.688805 15 O 4.918105 4.186089 2.872615 2.388840 3.525661 16 H 4.850776 4.231927 2.913418 2.181267 3.233370 17 H 4.043525 2.653847 2.166992 3.432017 4.593336 18 O 6.242397 5.058138 3.837597 4.174136 5.556330 19 S 5.045525 3.942373 2.753986 3.107190 4.428900 6 7 8 9 10 6 C 0.000000 7 H 4.786660 0.000000 8 H 2.159718 5.227334 0.000000 9 H 3.408723 3.336851 2.479923 0.000000 10 C 4.287626 1.111205 4.666208 2.731864 0.000000 11 C 3.809918 3.052926 5.389341 4.666117 2.857840 12 H 2.157435 5.000534 4.306336 4.979132 4.658110 13 H 1.088572 5.853073 2.486841 4.305635 5.376189 14 H 4.075171 4.153087 5.926835 5.563333 3.945926 15 O 4.655004 3.187360 5.968148 4.876284 2.730841 16 H 4.452118 2.729964 5.922484 5.007706 2.953215 17 H 4.836138 1.753684 4.730738 2.418025 1.105274 18 O 6.452749 2.640825 7.183528 5.275254 2.611183 19 S 5.245831 2.445564 5.987741 4.271025 1.843353 11 12 13 14 15 11 C 0.000000 12 H 2.749133 0.000000 13 H 4.686893 2.483655 0.000000 14 H 1.108712 2.456116 4.765225 0.000000 15 O 1.432389 3.833216 5.579081 1.995517 0.000000 16 H 1.106661 3.440094 5.335785 1.803705 2.084233 17 H 3.939814 5.551430 5.905531 5.011089 3.659023 18 O 3.466724 6.098841 7.505115 4.306395 2.578551 19 S 2.704627 5.044275 6.284789 3.578721 1.683972 16 17 18 19 16 H 0.000000 17 H 4.049678 0.000000 18 O 3.307554 3.059637 0.000000 19 S 2.990958 2.420797 1.462944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074923 0.6928712 0.5699922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582619514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786654832044E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-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 0.000051353 0.000045265 0.000108057 2 6 0.000075636 0.000020271 -0.000105513 3 6 0.000004383 -0.000027723 -0.000161766 4 6 0.000007020 -0.000021686 -0.000064614 5 6 -0.000010252 -0.000002902 0.000151745 6 6 0.000048896 0.000041496 0.000241297 7 1 0.000012024 -0.000034469 -0.000055728 8 1 0.000003870 0.000006709 0.000014606 9 1 0.000010210 0.000007176 -0.000017811 10 6 -0.000012375 -0.000132170 -0.000258998 11 6 -0.000034703 -0.000040090 -0.000173018 12 1 -0.000005256 -0.000004925 0.000021283 13 1 -0.000010950 -0.000000650 0.000038089 14 1 -0.000002710 -0.000004937 -0.000016994 15 8 0.000029073 -0.000139558 -0.000296063 16 1 -0.000007660 0.000000448 -0.000019645 17 1 0.000006254 0.000029493 -0.000038774 18 8 0.000279510 0.000253463 0.000440258 19 16 -0.000444324 0.000004789 0.000193590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444324 RMS 0.000129624 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044879507 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.18633 # 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 2.988378 -1.061317 -0.178422 2 6 0 1.703139 -1.557064 0.049097 3 6 0 0.634484 -0.672254 0.264337 4 6 0 0.868871 0.717382 0.240823 5 6 0 2.159831 1.206284 0.008688 6 6 0 3.218928 0.318795 -0.196059 7 1 0 -0.981031 -1.091328 1.608899 8 1 0 3.814548 -1.751981 -0.342967 9 1 0 1.532093 -2.631720 0.063887 10 6 0 -0.732832 -1.179686 0.529166 11 6 0 -0.300007 1.646427 0.409359 12 1 0 2.339470 2.280518 -0.016528 13 1 0 4.222531 0.701052 -0.373892 14 1 0 -0.077082 2.692755 0.118274 15 8 0 -1.327405 1.272479 -0.516161 16 1 0 -0.704590 1.637184 1.439385 17 1 0 -0.842775 -2.256486 0.305089 18 8 0 -3.175535 -0.268250 0.409106 19 16 0 -1.996784 -0.270926 -0.457762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426566 1.404009 0.000000 4 C 2.798544 2.430199 1.409461 0.000000 5 C 2.421470 2.801124 2.433300 1.399819 0.000000 6 C 1.399347 2.424162 2.805975 2.423326 1.396870 7 H 4.353347 3.139214 2.143212 2.926637 4.207698 8 H 1.089335 2.156329 3.412835 3.887876 3.407798 9 H 2.155376 1.088284 2.164576 3.418721 3.889394 10 C 3.789736 2.511342 1.482287 2.499492 3.785664 11 C 4.300098 3.795358 2.504115 1.502600 2.530824 12 H 3.408101 3.890535 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894534 3.409572 2.157859 14 H 4.855732 4.608138 3.442521 2.193614 2.688008 15 O 4.917993 4.184499 2.870570 2.388470 3.527133 16 H 4.851517 4.234770 2.916738 2.181368 3.230709 17 H 4.042269 2.652622 2.166505 3.431873 4.592851 18 O 6.242433 5.058864 3.834112 4.166174 5.549839 19 S 5.055154 3.949745 2.757909 3.110747 4.435896 6 7 8 9 10 6 C 0.000000 7 H 4.783929 0.000000 8 H 2.159736 5.219562 0.000000 9 H 3.408596 3.328012 2.479733 0.000000 10 C 4.288101 1.111411 4.665491 2.730343 0.000000 11 C 3.809468 3.065615 5.389318 4.666743 2.861574 12 H 2.157322 5.003708 4.306213 4.978796 4.659382 13 H 1.088561 5.849885 2.486922 4.305518 5.376646 14 H 4.074086 4.166338 5.925640 5.562593 3.949005 15 O 4.656300 3.197412 5.968001 4.874008 2.731179 16 H 4.450485 2.747714 5.923329 5.011815 2.960414 17 H 4.835354 1.754032 4.729181 2.416397 1.105349 18 O 6.449806 2.633023 7.185286 5.278913 2.609967 19 S 5.255465 2.444566 5.998190 4.277667 1.843216 11 12 13 14 15 11 C 0.000000 12 H 2.747779 0.000000 13 H 4.686211 2.483614 0.000000 14 H 1.108705 2.455165 4.764009 0.000000 15 O 1.432471 3.835590 5.581090 1.995746 0.000000 16 H 1.106673 3.435093 5.332995 1.803699 2.084483 17 H 3.941853 5.551084 5.904691 5.011604 3.655532 18 O 3.454656 6.090374 7.502267 4.295642 2.577895 19 S 2.703182 5.050510 6.295368 3.577776 1.683323 16 17 18 19 16 H 0.000000 17 H 4.057880 0.000000 18 O 3.285988 3.066867 0.000000 19 S 2.984931 2.419944 1.463189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107672 0.6922206 0.5695591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592603777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787286983860E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040789 0.000039044 0.000098106 2 6 0.000069043 0.000019685 -0.000091286 3 6 0.000003119 -0.000024566 -0.000142610 4 6 0.000008200 -0.000018527 -0.000059439 5 6 -0.000013603 -0.000005390 0.000132355 6 6 0.000039266 0.000034975 0.000213215 7 1 0.000011732 -0.000031049 -0.000055874 8 1 0.000002525 0.000005968 0.000013346 9 1 0.000009511 0.000007054 -0.000015454 10 6 -0.000014533 -0.000119170 -0.000230252 11 6 -0.000029640 -0.000034791 -0.000154482 12 1 -0.000005396 -0.000005095 0.000018560 13 1 -0.000012078 -0.000001532 0.000033861 14 1 -0.000002342 -0.000004611 -0.000015431 15 8 0.000018760 -0.000122871 -0.000255910 16 1 -0.000006334 0.000000784 -0.000017563 17 1 0.000005701 0.000032506 -0.000033812 18 8 0.000270956 0.000221148 0.000373601 19 16 -0.000395676 0.000006439 0.000189069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395676 RMS 0.000115096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051971597 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.45566 # 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 2.991779 -1.059355 -0.173260 2 6 0 1.705549 -1.556758 0.044450 3 6 0 0.634566 -0.673727 0.256448 4 6 0 0.867885 0.716067 0.237806 5 6 0 2.160044 1.206737 0.015600 6 6 0 3.221369 0.321004 -0.184587 7 1 0 -0.978273 -1.109898 1.597441 8 1 0 3.819525 -1.748821 -0.334834 9 1 0 1.535421 -2.631623 0.054596 10 6 0 -0.732244 -1.185603 0.516040 11 6 0 -0.301780 1.644976 0.401122 12 1 0 2.338806 2.281216 -0.005190 13 1 0 4.225854 0.704692 -0.354097 14 1 0 -0.078323 2.690691 0.108263 15 8 0 -1.326249 1.268207 -0.526612 16 1 0 -0.709232 1.638008 1.430054 17 1 0 -0.840015 -2.260133 0.279962 18 8 0 -3.169522 -0.259404 0.427713 19 16 0 -2.003098 -0.270753 -0.456007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426893 1.404169 0.000000 4 C 2.798575 2.429979 1.409366 0.000000 5 C 2.421285 2.800768 2.433358 1.399931 0.000000 6 C 1.399368 2.424079 2.806341 2.423505 1.396785 7 H 4.347327 3.132789 2.142372 2.931050 4.209281 8 H 1.089327 2.156303 3.413122 3.887900 3.407639 9 H 2.155209 1.088293 2.164634 3.418508 3.889046 10 C 3.789383 2.510576 1.482422 2.500835 3.786695 11 C 4.300099 3.795746 2.504807 1.502551 2.530070 12 H 3.407937 3.890183 3.421196 2.161562 1.089447 13 H 2.160441 3.409536 3.894888 3.409756 2.157846 14 H 4.854650 4.607287 3.442307 2.193452 2.687190 15 O 4.918106 4.183102 2.868639 2.388183 3.528741 16 H 4.852202 4.237640 2.920148 2.181452 3.227913 17 H 4.041030 2.651433 2.166016 3.431686 4.592322 18 O 6.242013 5.059282 3.830416 4.157916 5.542894 19 S 5.064646 3.957061 2.761748 3.114119 4.442650 6 7 8 9 10 6 C 0.000000 7 H 4.781223 0.000000 8 H 2.159755 5.211601 0.000000 9 H 3.408465 3.318837 2.479542 0.000000 10 C 4.288566 1.111615 4.664741 2.728775 0.000000 11 C 3.809007 3.078661 5.389308 4.667407 2.865429 12 H 2.157205 5.007105 4.306088 4.978453 4.660672 13 H 1.088550 5.846724 2.487006 4.305399 5.377090 14 H 4.072977 4.179957 5.924426 5.561841 3.952158 15 O 4.657789 3.207502 5.968101 4.871923 2.731511 16 H 4.448729 2.766114 5.924111 5.015985 2.967950 17 H 4.834554 1.754396 4.727656 2.414848 1.105424 18 O 6.446338 2.625486 7.186559 5.282341 2.608825 19 S 5.264874 2.443578 6.008520 4.284336 1.843066 11 12 13 14 15 11 C 0.000000 12 H 2.746377 0.000000 13 H 4.685505 2.483569 0.000000 14 H 1.108701 2.454191 4.762763 0.000000 15 O 1.432544 3.838059 5.583293 1.995957 0.000000 16 H 1.106692 3.429896 5.330043 1.803696 2.084707 17 H 3.943888 5.550682 5.903833 5.012017 3.651872 18 O 3.442574 6.081434 7.498820 4.284930 2.577206 19 S 2.701699 5.056473 6.305690 3.576774 1.682709 16 17 18 19 16 H 0.000000 17 H 4.066364 0.000000 18 O 3.264642 3.074305 0.000000 19 S 2.979041 2.419100 1.463432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137282 0.6916158 0.5691620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610678717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787840317736E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030750 0.000032989 0.000087913 2 6 0.000062588 0.000019111 -0.000077574 3 6 0.000001971 -0.000021562 -0.000123628 4 6 0.000009679 -0.000015369 -0.000053934 5 6 -0.000016230 -0.000007620 0.000113510 6 6 0.000030448 0.000028893 0.000185469 7 1 0.000011459 -0.000027523 -0.000056122 8 1 0.000001211 0.000005260 0.000012053 9 1 0.000008801 0.000006900 -0.000013179 10 6 -0.000016594 -0.000106256 -0.000201280 11 6 -0.000024687 -0.000029794 -0.000135777 12 1 -0.000005452 -0.000005212 0.000015915 13 1 -0.000013085 -0.000002345 0.000029679 14 1 -0.000002001 -0.000004309 -0.000013781 15 8 0.000009813 -0.000106623 -0.000217497 16 1 -0.000005091 0.000001026 -0.000015513 17 1 0.000005166 0.000035620 -0.000028686 18 8 0.000259983 0.000189325 0.000308706 19 16 -0.000348727 0.000007491 0.000183728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348727 RMS 0.000101033 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061134934 at pt 143 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.72500 # 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 2.995099 -1.057440 -0.167948 2 6 0 1.707937 -1.556457 0.039933 3 6 0 0.634623 -0.675190 0.248527 4 6 0 0.866837 0.714747 0.234673 5 6 0 2.160135 1.207139 0.022404 6 6 0 3.223666 0.323145 -0.173103 7 1 0 -0.975513 -1.128849 1.585630 8 1 0 3.824416 -1.745723 -0.326433 9 1 0 1.538765 -2.631516 0.045531 10 6 0 -0.731672 -1.191553 0.502695 11 6 0 -0.303527 1.643600 0.392795 12 1 0 2.337988 2.281850 0.005954 13 1 0 4.228973 0.708233 -0.334299 14 1 0 -0.079494 2.688643 0.097990 15 8 0 -1.325304 1.264025 -0.536861 16 1 0 -0.713659 1.639078 1.420704 17 1 0 -0.837260 -2.263594 0.254286 18 8 0 -3.163119 -0.250660 0.446223 19 16 0 -2.009329 -0.270522 -0.454173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427223 1.404331 0.000000 4 C 2.798616 2.429762 1.409269 0.000000 5 C 2.421098 2.800402 2.433409 1.400045 0.000000 6 C 1.399388 2.423990 2.806704 2.423691 1.396699 7 H 4.341186 3.126169 2.141539 2.935674 4.211033 8 H 1.089320 2.156276 3.413414 3.887933 3.407479 9 H 2.155040 1.088302 2.164692 3.418294 3.888689 10 C 3.789007 2.509781 1.482564 2.502208 3.787736 11 C 4.300114 3.796165 2.505539 1.502505 2.529292 12 H 3.407770 3.889823 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895240 3.409946 2.157832 14 H 4.853554 4.606426 3.442092 2.193283 2.686356 15 O 4.918453 4.181909 2.866828 2.387981 3.530481 16 H 4.852825 4.240531 2.923645 2.181519 3.224981 17 H 4.039810 2.650287 2.165526 3.431449 4.591746 18 O 6.241134 5.059385 3.826508 4.149375 5.535507 19 S 5.073999 3.964321 2.765507 3.117305 4.449161 6 7 8 9 10 6 C 0.000000 7 H 4.778550 0.000000 8 H 2.159775 5.203444 0.000000 9 H 3.408331 3.309306 2.479352 0.000000 10 C 4.289023 1.111817 4.663957 2.727156 0.000000 11 C 3.808535 3.092069 5.389315 4.668110 2.869403 12 H 2.157084 5.010742 4.305961 4.978101 4.661984 13 H 1.088539 5.843601 2.487092 4.305277 5.377522 14 H 4.071847 4.193944 5.923196 5.561080 3.955381 15 O 4.659475 3.217634 5.968457 4.870042 2.731838 16 H 4.446845 2.785173 5.924820 5.020208 2.975825 17 H 4.833736 1.754775 4.726166 2.413388 1.105499 18 O 6.442348 2.618222 7.187340 5.285522 2.607758 19 S 5.274058 2.442600 6.018731 4.291034 1.842906 11 12 13 14 15 11 C 0.000000 12 H 2.744925 0.000000 13 H 4.684777 2.483520 0.000000 14 H 1.108700 2.453196 4.761490 0.000000 15 O 1.432608 3.840615 5.585690 1.996150 0.000000 16 H 1.106718 3.424504 5.326924 1.803698 2.084907 17 H 3.945912 5.550219 5.902957 5.012314 3.648040 18 O 3.430502 6.072037 7.494780 4.274285 2.576488 19 S 2.700181 5.062163 6.315754 3.575724 1.682131 16 17 18 19 16 H 0.000000 17 H 4.075127 0.000000 18 O 3.243544 3.081942 0.000000 19 S 2.973297 2.418263 1.463673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163692 0.6910563 0.5688001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636015344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788316448711E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021244 0.000027169 0.000077399 2 6 0.000056261 0.000018559 -0.000064515 3 6 0.000000924 -0.000018729 -0.000104870 4 6 0.000011409 -0.000012227 -0.000048064 5 6 -0.000018176 -0.000009577 0.000095385 6 6 0.000022428 0.000023260 0.000158176 7 1 0.000011203 -0.000023887 -0.000056455 8 1 -0.000000066 0.000004588 0.000010711 9 1 0.000008083 0.000006721 -0.000011009 10 6 -0.000018551 -0.000093498 -0.000172088 11 6 -0.000019908 -0.000025139 -0.000117010 12 1 -0.000005431 -0.000005282 0.000013374 13 1 -0.000013970 -0.000003086 0.000025563 14 1 -0.000001694 -0.000004036 -0.000012058 15 8 0.000002298 -0.000091002 -0.000181010 16 1 -0.000003940 0.000001174 -0.000013513 17 1 0.000004653 0.000038811 -0.000023389 18 8 0.000246763 0.000158335 0.000245755 19 16 -0.000303529 0.000007843 0.000177617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303529 RMS 0.000087532 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073268643 at pt 286 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.99433 # 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 2.998335 -1.055577 -0.162479 2 6 0 1.710301 -1.556164 0.035556 3 6 0 0.634655 -0.676641 0.240576 4 6 0 0.865729 0.713423 0.231424 5 6 0 2.160107 1.207491 0.029091 6 6 0 3.225821 0.325217 -0.161616 7 1 0 -0.972753 -1.148188 1.573447 8 1 0 3.829215 -1.742695 -0.317751 9 1 0 1.542120 -2.631402 0.036712 10 6 0 -0.731117 -1.197530 0.489123 11 6 0 -0.305246 1.642301 0.384384 12 1 0 2.337021 2.282421 0.016890 13 1 0 4.231887 0.711672 -0.314512 14 1 0 -0.080592 2.686614 0.087463 15 8 0 -1.324570 1.259941 -0.546906 16 1 0 -0.717865 1.640395 1.411340 17 1 0 -0.834510 -2.266849 0.228045 18 8 0 -3.156330 -0.242038 0.464632 19 16 0 -2.015476 -0.270230 -0.452260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800028 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807066 2.423885 1.396612 7 H 4.334922 3.119348 2.140715 2.940516 4.212964 8 H 1.089312 2.156250 3.413710 3.887976 3.407318 9 H 2.154869 1.088312 2.164750 3.418080 3.888324 10 C 3.788607 2.508957 1.482711 2.503610 3.788790 11 C 4.300146 3.796616 2.506309 1.502462 2.528489 12 H 3.407601 3.889455 3.421130 2.161592 1.089459 13 H 2.160540 3.409402 3.895589 3.410142 2.157817 14 H 4.852448 4.605557 3.441875 2.193109 2.685506 15 O 4.919036 4.180927 2.865142 2.387862 3.532350 16 H 4.853381 4.243438 2.927226 2.181570 3.221916 17 H 4.038612 2.649186 2.165032 3.431158 4.591117 18 O 6.239793 5.059164 3.822388 4.140561 5.527688 19 S 5.083212 3.971525 2.769185 3.120311 4.455430 6 7 8 9 10 6 C 0.000000 7 H 4.775917 0.000000 8 H 2.159796 5.195090 0.000000 9 H 3.408192 3.299403 2.479162 0.000000 10 C 4.289472 1.112017 4.663140 2.725485 0.000000 11 C 3.808052 3.105844 5.389337 4.668852 2.873495 12 H 2.156961 5.014634 4.305831 4.977742 4.663317 13 H 1.088528 5.840526 2.487181 4.305153 5.377944 14 H 4.070700 4.208302 5.921956 5.560311 3.958672 15 O 4.661353 3.227810 5.969073 4.868374 2.732161 16 H 4.444833 2.804896 5.925452 5.024478 2.984037 17 H 4.832900 1.755169 4.724717 2.412027 1.105575 18 O 6.437842 2.611243 7.187623 5.288441 2.606765 19 S 5.283013 2.441632 6.028819 4.297757 1.842733 11 12 13 14 15 11 C 0.000000 12 H 2.743425 0.000000 13 H 4.684026 2.483465 0.000000 14 H 1.108702 2.452183 4.760194 0.000000 15 O 1.432662 3.843251 5.588275 1.996323 0.000000 16 H 1.106751 3.418920 5.323639 1.803703 2.085082 17 H 3.947913 5.549689 5.902061 5.012480 3.644030 18 O 3.418458 6.062200 7.490152 4.263734 2.575751 19 S 2.698636 5.067580 6.325555 3.574634 1.681586 16 17 18 19 16 H 0.000000 17 H 4.084158 0.000000 18 O 3.222719 3.089771 0.000000 19 S 2.967708 2.417433 1.463910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186845 0.6905419 0.5684728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668048081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717224113E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 0.000012280 0.000021628 0.000066540 2 6 0.000050082 0.000018035 -0.000052231 3 6 -0.000000032 -0.000016075 -0.000086374 4 6 0.000013336 -0.000009127 -0.000041823 5 6 -0.000019484 -0.000011257 0.000078106 6 6 0.000015206 0.000018093 0.000131448 7 1 0.000010971 -0.000020140 -0.000056858 8 1 -0.000001301 0.000003960 0.000009302 9 1 0.000007357 0.000006521 -0.000008966 10 6 -0.000020416 -0.000080956 -0.000142740 11 6 -0.000015363 -0.000020860 -0.000098303 12 1 -0.000005341 -0.000005308 0.000010946 13 1 -0.000014730 -0.000003753 0.000021557 14 1 -0.000001425 -0.000003791 -0.000010274 15 8 -0.000003788 -0.000076200 -0.000146562 16 1 -0.000002883 0.000001229 -0.000011578 17 1 0.000004156 0.000042059 -0.000017919 18 8 0.000231458 0.000128467 0.000184955 19 16 -0.000260083 0.000007476 0.000170773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260083 RMS 0.000074715 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089848329 at pt 380 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 14.26366 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 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 2.766105 -1.139481 -0.433704 2 6 0 1.614344 -1.555108 0.141519 3 6 0 0.632147 -0.606757 0.667634 4 6 0 0.934134 0.819634 0.535343 5 6 0 2.180596 1.199026 -0.125823 6 6 0 3.058424 0.273506 -0.575756 7 1 0 -1.201518 -0.465103 1.803864 8 1 0 3.505814 -1.847713 -0.807300 9 1 0 1.385225 -2.614268 0.252689 10 6 0 -0.573232 -1.047625 1.138147 11 6 0 0.020827 1.772052 0.884997 12 1 0 2.377718 2.266620 -0.230779 13 1 0 3.995242 0.553205 -1.052545 14 1 0 0.134406 2.813383 0.608322 15 8 0 -1.424412 1.184818 -0.547995 16 1 0 -0.821032 1.595414 1.544397 17 1 0 -0.834085 -2.097955 1.157478 18 8 0 -3.208402 -0.653194 -0.150525 19 16 0 -1.942548 -0.165501 -0.591682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352842 0.000000 3 C 2.459780 1.463174 0.000000 4 C 2.851895 2.501437 1.463997 0.000000 5 C 2.430273 2.824424 2.507612 1.461077 0.000000 6 C 1.449883 2.437966 2.864908 2.458741 1.352630 7 H 4.604729 3.446822 2.161808 2.796552 4.234585 8 H 1.090108 2.136243 3.460255 3.940936 3.391642 9 H 2.133767 1.089346 2.183897 3.474919 3.913706 10 C 3.691927 2.456887 1.366999 2.474304 3.772085 11 C 4.213377 3.763250 2.465702 1.365095 2.452491 12 H 3.434173 3.914965 3.480007 2.182806 1.090701 13 H 2.181497 3.396977 3.951573 3.458722 2.137485 14 H 4.861768 4.635929 3.456677 2.149400 2.707768 15 O 4.793314 4.149296 2.986123 2.621015 3.629671 16 H 4.925453 4.221957 2.780288 2.168094 3.457821 17 H 4.051160 2.705856 2.147896 3.467849 4.648144 18 O 6.000950 4.915040 3.927004 4.449746 5.698476 19 S 4.810925 3.888453 2.899937 3.242834 4.367982 6 7 8 9 10 6 C 0.000000 7 H 4.935103 0.000000 8 H 2.180216 5.557766 0.000000 9 H 3.438772 3.703552 2.491602 0.000000 10 C 4.227502 1.085014 4.589501 2.659691 0.000000 11 C 3.688689 2.709853 5.302047 4.636938 2.892675 12 H 2.134215 4.940952 4.304964 5.004183 4.643951 13 H 1.087744 6.016838 2.462538 4.306821 5.313449 14 H 4.050048 3.736641 5.924204 5.581256 3.960915 15 O 4.574612 2.881521 5.794015 4.792516 2.924275 16 H 4.614398 2.111356 6.008927 4.925191 2.685536 17 H 4.876428 1.794166 4.770503 2.451644 1.082410 18 O 6.349228 2.807597 6.851199 5.010968 2.959793 19 S 5.020229 2.525377 5.706223 4.217048 2.376021 11 12 13 14 15 11 C 0.000000 12 H 2.654145 0.000000 13 H 4.586461 2.495491 0.000000 14 H 1.083430 2.456722 4.772100 0.000000 15 O 2.118260 3.965742 5.479612 2.533616 0.000000 16 H 1.083853 3.719377 5.570171 1.809018 2.216025 17 H 3.972666 5.593965 5.935929 5.035950 3.746161 18 O 4.169178 6.303689 7.359452 4.875180 2.592083 19 S 3.128822 4.970931 5.998856 3.824591 1.446974 16 17 18 19 16 H 0.000000 17 H 3.713604 0.000000 18 O 3.691685 3.071740 0.000000 19 S 2.986880 2.832425 1.426482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973155 0.6881772 0.5905088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9604365320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= -0.008555 0.007184 0.006259 Rot= 0.999979 0.005730 -0.002460 0.001787 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387163734968E-02 A.U. after 19 cycles NFock= 18 Conv=0.64D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077578 0.000007693 -0.000123673 2 6 -0.000054151 -0.000055797 -0.000017731 3 6 0.000377839 0.000070863 0.000130535 4 6 0.000478545 -0.000058174 0.000217584 5 6 0.000127582 0.000080227 0.000056587 6 6 0.000088601 -0.000126800 -0.000125098 7 1 0.000076739 -0.000062875 -0.000026034 8 1 -0.000001626 -0.000001298 -0.000015622 9 1 0.000000626 -0.000006910 -0.000016430 10 6 0.000570555 -0.000325058 0.001381566 11 6 0.000924972 0.000625997 0.001410884 12 1 0.000022637 0.000002445 -0.000011828 13 1 -0.000001011 -0.000012106 -0.000024892 14 1 0.000208339 0.000047101 0.000262541 15 8 -0.001258577 0.000153820 -0.001507655 16 1 0.000167890 0.000089398 -0.000073003 17 1 0.000081838 -0.000027814 0.000149423 18 8 -0.000157446 -0.000420075 -0.000115336 19 16 -0.001730930 0.000019362 -0.001551817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730930 RMS 0.000526724 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 = 0.000003700 at pt 17 Maximum DWI gradient std dev = 0.066810635 at pt 27 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.26926 # 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 2.765945 -1.140584 -0.434786 2 6 0 1.615173 -1.555818 0.140441 3 6 0 0.632899 -0.607542 0.670691 4 6 0 0.936396 0.822243 0.538870 5 6 0 2.183676 1.199312 -0.125900 6 6 0 3.059040 0.273561 -0.576997 7 1 0 -1.201268 -0.462684 1.803244 8 1 0 3.505585 -1.848231 -0.809478 9 1 0 1.385195 -2.614938 0.250884 10 6 0 -0.563012 -1.050852 1.152860 11 6 0 0.036126 1.777227 0.900298 12 1 0 2.380940 2.266864 -0.231476 13 1 0 3.995361 0.551733 -1.055811 14 1 0 0.157018 2.820682 0.635969 15 8 0 -1.436289 1.183258 -0.560627 16 1 0 -0.819844 1.598590 1.539845 17 1 0 -0.825055 -2.100667 1.173802 18 8 0 -3.209836 -0.656950 -0.151560 19 16 0 -1.949376 -0.163950 -0.598247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351880 0.000000 3 C 2.460914 1.464669 0.000000 4 C 2.854460 2.504926 1.467574 0.000000 5 C 2.430959 2.825752 2.510814 1.462808 0.000000 6 C 1.451185 2.438462 2.866920 2.460046 1.351578 7 H 4.605116 3.448506 2.160515 2.796299 4.235761 8 H 1.090058 2.135769 3.461580 3.943375 3.391495 9 H 2.133150 1.089414 2.184451 3.478300 3.915104 10 C 3.689258 2.454480 1.363530 2.476629 3.773958 11 C 4.212835 3.765629 2.469004 1.361290 2.449294 12 H 3.435152 3.916327 3.483068 2.183362 1.090747 13 H 2.181990 3.396776 3.953591 3.460267 2.136889 14 H 4.862576 4.639560 3.461270 2.147235 2.704928 15 O 4.803629 4.159983 3.000775 2.639861 3.646011 16 H 4.925456 4.223497 2.780810 2.165420 3.457638 17 H 4.050258 2.705440 2.146665 3.471203 4.650973 18 O 6.002006 4.916700 3.930032 4.456001 5.704064 19 S 4.818172 3.897303 2.911206 3.254734 4.377638 6 7 8 9 10 6 C 0.000000 7 H 4.935365 0.000000 8 H 2.180700 5.558824 0.000000 9 H 3.439560 3.705645 2.491638 0.000000 10 C 4.226788 1.084578 4.586946 2.656208 0.000000 11 C 3.685298 2.713605 5.301361 4.640349 2.901858 12 H 2.133650 4.941936 4.304988 5.005614 4.646556 13 H 1.087814 6.017324 2.461786 4.306765 5.312747 14 H 4.047326 3.740048 5.924608 5.585936 3.971699 15 O 4.586481 2.890025 5.802929 4.800585 2.947864 16 H 4.613292 2.112750 6.009095 4.927213 2.689844 17 H 4.877340 1.794637 4.769860 2.449787 1.082228 18 O 6.351823 2.809510 6.851926 5.010987 2.976970 19 S 5.027534 2.532995 5.712970 4.224657 2.403118 11 12 13 14 15 11 C 0.000000 12 H 2.649304 0.000000 13 H 4.582984 2.495508 0.000000 14 H 1.083182 2.450511 4.768976 0.000000 15 O 2.157570 3.981681 5.490616 2.579075 0.000000 16 H 1.083335 3.718761 5.569519 1.806864 2.228113 17 H 3.981771 5.597190 5.936566 5.047119 3.763777 18 O 4.191407 6.309664 7.361620 4.904063 2.588275 19 S 3.155316 4.979460 6.005121 3.855932 1.442097 16 17 18 19 16 H 0.000000 17 H 3.717327 0.000000 18 O 3.695995 3.086760 0.000000 19 S 2.992294 2.855718 1.425250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828709 0.6852801 0.5889569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5781129658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000380 0.000093 0.000332 Rot= 1.000000 -0.000050 -0.000036 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422873968682E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042565 -0.000073503 -0.000187431 2 6 0.000021187 -0.000079622 -0.000084848 3 6 0.000353834 0.000027636 0.000337160 4 6 0.000536531 0.000120325 0.000423611 5 6 0.000333400 0.000067556 0.000063356 6 6 0.000119275 -0.000100559 -0.000189396 7 1 0.000065705 -0.000028371 -0.000001555 8 1 -0.000004353 -0.000005154 -0.000028110 9 1 -0.000000700 -0.000007724 -0.000023009 10 6 0.001159608 -0.000416392 0.002056652 11 6 0.001750056 0.000805298 0.002085672 12 1 0.000038756 0.000001848 -0.000009267 13 1 -0.000001178 -0.000018555 -0.000039132 14 1 0.000285929 0.000048527 0.000369404 15 8 -0.002050806 -0.000006784 -0.002301173 16 1 0.000130563 0.000087673 -0.000062439 17 1 0.000125089 -0.000038228 0.000224222 18 8 -0.000259215 -0.000716152 -0.000191210 19 16 -0.002646246 0.000332180 -0.002442509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646246 RMS 0.000819607 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 = 0.000002070 at pt 14 Maximum DWI gradient std dev = 0.038968173 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.53850 # 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 2.765823 -1.141643 -0.436088 2 6 0 1.615974 -1.556397 0.139466 3 6 0 0.634085 -0.608059 0.673831 4 6 0 0.939093 0.824574 0.542500 5 6 0 2.186919 1.199508 -0.125671 6 6 0 3.059781 0.273419 -0.578340 7 1 0 -1.199894 -0.460415 1.804097 8 1 0 3.505094 -1.848885 -0.812132 9 1 0 1.385025 -2.615459 0.249015 10 6 0 -0.552907 -1.053592 1.167710 11 6 0 0.050858 1.782068 0.915319 12 1 0 2.384466 2.266986 -0.231841 13 1 0 3.995451 0.550194 -1.059371 14 1 0 0.180047 2.827586 0.664287 15 8 0 -1.447964 1.182242 -0.573193 16 1 0 -0.817577 1.602101 1.536749 17 1 0 -0.815196 -2.103121 1.191483 18 8 0 -3.211403 -0.661136 -0.152618 19 16 0 -1.956525 -0.162463 -0.605025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351088 0.000000 3 C 2.461898 1.465946 0.000000 4 C 2.856674 2.507913 1.470617 0.000000 5 C 2.431558 2.826887 2.513522 1.464274 0.000000 6 C 1.452256 2.438863 2.868613 2.461173 1.350718 7 H 4.605368 3.449823 2.159347 2.796084 4.236726 8 H 1.090010 2.135384 3.462720 3.945475 3.391388 9 H 2.132628 1.089472 2.184956 3.481209 3.916298 10 C 3.686990 2.452375 1.360649 2.478802 3.775704 11 C 4.212532 3.767875 2.472080 1.358216 2.446588 12 H 3.435971 3.917487 3.485679 2.183863 1.090782 13 H 2.182379 3.396594 3.955291 3.461590 2.136398 14 H 4.863316 4.642912 3.465530 2.145470 2.702260 15 O 4.814067 4.170820 3.015821 2.659086 3.662370 16 H 4.925543 4.225006 2.781503 2.163093 3.457270 17 H 4.049336 2.704853 2.145597 3.474205 4.653487 18 O 6.003205 4.918370 3.933651 4.462862 5.710044 19 S 4.825755 3.906414 2.923232 3.267363 4.387810 6 7 8 9 10 6 C 0.000000 7 H 4.935519 0.000000 8 H 2.181086 5.559624 0.000000 9 H 3.440194 3.707330 2.491658 0.000000 10 C 4.226248 1.084176 4.584719 2.653114 0.000000 11 C 3.682480 2.717174 5.300911 4.643512 2.910190 12 H 2.133172 4.942812 4.304990 5.006832 4.648994 13 H 1.087876 6.017673 2.461129 4.306687 5.312211 14 H 4.044844 3.743575 5.924958 5.590274 3.981734 15 O 4.598452 2.900236 5.811851 4.808782 2.971670 16 H 4.612256 2.114619 6.009329 4.929252 2.694243 17 H 4.878079 1.794929 4.769068 2.447797 1.082068 18 O 6.354713 2.813395 6.852521 5.010772 2.994142 19 S 5.035279 2.542663 5.719808 4.232320 2.430400 11 12 13 14 15 11 C 0.000000 12 H 2.645155 0.000000 13 H 4.580037 2.495487 0.000000 14 H 1.082966 2.444745 4.766007 0.000000 15 O 2.195889 3.997588 5.501512 2.624678 0.000000 16 H 1.082932 3.717937 5.568805 1.805064 2.241768 17 H 3.990114 5.600135 5.937066 5.057698 3.782603 18 O 4.213322 6.316163 7.363985 4.933604 2.585467 19 S 3.181546 4.988556 6.011683 3.887993 1.438012 16 17 18 19 16 H 0.000000 17 H 3.721274 0.000000 18 O 3.702243 3.102859 0.000000 19 S 2.999681 2.880317 1.424101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684478 0.6822793 0.5873581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1881224075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000415 0.000092 0.000381 Rot= 1.000000 -0.000053 -0.000043 0.000036 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) = -0.470559775783E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-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 0.000030146 -0.000112577 -0.000254403 2 6 0.000057739 -0.000074740 -0.000106980 3 6 0.000396330 0.000035118 0.000455817 4 6 0.000628363 0.000192232 0.000557408 5 6 0.000472317 0.000048299 0.000110234 6 6 0.000154107 -0.000113814 -0.000239238 7 1 0.000072114 -0.000012358 0.000022542 8 1 -0.000009196 -0.000008928 -0.000040660 9 1 -0.000003173 -0.000006136 -0.000027168 10 6 0.001454185 -0.000390503 0.002440107 11 6 0.002117996 0.000857785 0.002422286 12 1 0.000051484 0.000000192 -0.000003792 13 1 -0.000001367 -0.000022875 -0.000050640 14 1 0.000329647 0.000044348 0.000427742 15 8 -0.002432367 0.000009533 -0.002718623 16 1 0.000128898 0.000088961 -0.000041829 17 1 0.000151917 -0.000034652 0.000272512 18 8 -0.000339895 -0.000964390 -0.000236689 19 16 -0.003259245 0.000464505 -0.002988627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259245 RMS 0.000986409 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 = 0.000001379 at pt 14 Maximum DWI gradient std dev = 0.021757926 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.80777 # 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 2.765710 -1.142683 -0.437661 2 6 0 1.616748 -1.556832 0.138593 3 6 0 0.635705 -0.608291 0.677102 4 6 0 0.942273 0.826680 0.546311 5 6 0 2.190411 1.199602 -0.125085 6 6 0 3.060668 0.273073 -0.579801 7 1 0 -1.197451 -0.458039 1.806326 8 1 0 3.504271 -1.849709 -0.815370 9 1 0 1.384690 -2.615806 0.247116 10 6 0 -0.542940 -1.055690 1.182629 11 6 0 0.065041 1.786521 0.930048 12 1 0 2.388428 2.266974 -0.231732 13 1 0 3.995537 0.548553 -1.063250 14 1 0 0.203084 2.833929 0.692776 15 8 0 -1.459440 1.181706 -0.585668 16 1 0 -0.814187 1.605766 1.535240 17 1 0 -0.804821 -2.105073 1.210204 18 8 0 -3.213089 -0.665861 -0.153724 19 16 0 -1.964027 -0.161010 -0.611999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462762 1.467026 0.000000 4 C 2.858586 2.510434 1.473171 0.000000 5 C 2.432071 2.827816 2.515769 1.465501 0.000000 6 C 1.453123 2.439169 2.870027 2.462155 1.350026 7 H 4.605526 3.450854 2.158283 2.795811 4.237421 8 H 1.089964 2.135080 3.463706 3.947286 3.391315 9 H 2.132189 1.089520 2.185401 3.483670 3.917277 10 C 3.685116 2.450593 1.358281 2.480741 3.777257 11 C 4.212419 3.769907 2.474826 1.355760 2.444377 12 H 3.436642 3.918433 3.487860 2.184299 1.090810 13 H 2.182685 3.396426 3.956714 3.462725 2.136000 14 H 4.863989 4.645896 3.469336 2.144039 2.699887 15 O 4.824581 4.181754 3.031223 2.678739 3.678841 16 H 4.925644 4.226356 2.782200 2.161042 3.456769 17 H 4.048499 2.704240 2.144683 3.476818 4.655672 18 O 6.004500 4.920020 3.937868 4.470431 5.716519 19 S 4.833683 3.915822 2.936061 3.280822 4.398603 6 7 8 9 10 6 C 0.000000 7 H 4.935555 0.000000 8 H 2.181394 5.560236 0.000000 9 H 3.440685 3.708712 2.491668 0.000000 10 C 4.225844 1.083776 4.582836 2.650452 0.000000 11 C 3.680210 2.720257 5.300656 4.646326 2.917465 12 H 2.132768 4.943471 4.304976 5.007826 4.651176 13 H 1.087930 6.017875 2.460579 4.306594 5.311812 14 H 4.042675 3.746805 5.925269 5.594141 3.990696 15 O 4.610534 2.911878 5.820710 4.817021 2.995461 16 H 4.611287 2.116523 6.009555 4.931124 2.698381 17 H 4.878698 1.795060 4.768274 2.445882 1.081917 18 O 6.357921 2.819180 6.852897 5.010242 3.011229 19 S 5.043513 2.554244 5.726723 4.240048 2.457770 11 12 13 14 15 11 C 0.000000 12 H 2.641722 0.000000 13 H 4.577619 2.495434 0.000000 14 H 1.082783 2.439648 4.763325 0.000000 15 O 2.233213 4.013622 5.512326 2.669878 0.000000 16 H 1.082576 3.717005 5.568060 1.803600 2.257084 17 H 3.997455 5.602750 5.937487 5.067282 3.802183 18 O 4.234958 6.323337 7.366568 4.963399 2.583672 19 S 3.207476 4.998357 6.018597 3.920264 1.434638 16 17 18 19 16 H 0.000000 17 H 3.725058 0.000000 18 O 3.710474 3.119517 0.000000 19 S 3.009031 2.905782 1.423041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541344 0.6791710 0.5857132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7924716883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524167553482E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-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 0.000016120 -0.000134855 -0.000314285 2 6 0.000077132 -0.000056836 -0.000108366 3 6 0.000441543 0.000057911 0.000534957 4 6 0.000704353 0.000221723 0.000643321 5 6 0.000571852 0.000025429 0.000167263 6 6 0.000182481 -0.000132511 -0.000271595 7 1 0.000079299 0.000001519 0.000045738 8 1 -0.000015036 -0.000012167 -0.000051926 9 1 -0.000005932 -0.000003562 -0.000028549 10 6 0.001583903 -0.000299940 0.002592709 11 6 0.002243975 0.000824965 0.002523536 12 1 0.000061602 -0.000001764 0.000004237 13 1 -0.000001303 -0.000025681 -0.000057921 14 1 0.000341626 0.000033703 0.000445467 15 8 -0.002578755 0.000054576 -0.002875307 16 1 0.000127780 0.000085591 -0.000015139 17 1 0.000165529 -0.000025691 0.000297552 18 8 -0.000383983 -0.001149907 -0.000266379 19 16 -0.003612188 0.000537498 -0.003265313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612188 RMS 0.001062966 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015066923 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.07705 # 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 2.765564 -1.143723 -0.439527 2 6 0 1.617501 -1.557132 0.137823 3 6 0 0.637735 -0.608260 0.680558 4 6 0 0.945924 0.828611 0.550330 5 6 0 2.194191 1.199602 -0.124141 6 6 0 3.061696 0.272544 -0.581370 7 1 0 -1.194075 -0.455404 1.809729 8 1 0 3.503073 -1.850705 -0.819241 9 1 0 1.384190 -2.615985 0.245235 10 6 0 -0.533103 -1.057117 1.197529 11 6 0 0.078737 1.790572 0.944463 12 1 0 2.392887 2.266841 -0.231065 13 1 0 3.995646 0.546798 -1.067393 14 1 0 0.225750 2.839619 0.720947 15 8 0 -1.470778 1.181542 -0.598025 16 1 0 -0.809787 1.609424 1.535235 17 1 0 -0.794146 -2.106434 1.229630 18 8 0 -3.214849 -0.671116 -0.154894 19 16 0 -1.971858 -0.159557 -0.619133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463527 1.467944 0.000000 4 C 2.860246 2.512558 1.475310 0.000000 5 C 2.432510 2.828564 2.517630 1.466532 0.000000 6 C 1.453832 2.439396 2.871214 2.463016 1.349466 7 H 4.605614 3.451671 2.157295 2.795421 4.237835 8 H 1.089920 2.134839 3.464567 3.948856 3.391269 9 H 2.131818 1.089560 2.185786 3.485743 3.918066 10 C 3.683565 2.449099 1.356316 2.482409 3.778587 11 C 4.212428 3.771682 2.477200 1.353781 2.442602 12 H 3.437192 3.919193 3.489674 2.184671 1.090831 13 H 2.182929 3.396269 3.957911 3.463705 2.135678 14 H 4.864603 4.648486 3.472640 2.142875 2.697886 15 O 4.835139 4.192764 3.046965 2.698839 3.695523 16 H 4.925712 4.227478 2.782790 2.159220 3.456207 17 H 4.047769 2.703667 2.143896 3.479049 4.657545 18 O 6.005806 4.921617 3.942630 4.478678 5.723481 19 S 4.841901 3.925518 2.949662 3.295083 4.410021 6 7 8 9 10 6 C 0.000000 7 H 4.935469 0.000000 8 H 2.181646 5.560714 0.000000 9 H 3.441062 3.709879 2.491672 0.000000 10 C 4.225525 1.083389 4.581250 2.648196 0.000000 11 C 3.678399 2.722709 5.300530 4.648749 2.923648 12 H 2.132425 4.943861 4.304955 5.008625 4.653063 13 H 1.087978 6.017927 2.460127 4.306494 5.311495 14 H 4.040853 3.749470 5.925551 5.597490 3.998442 15 O 4.622756 2.924626 5.829463 4.825261 3.019080 16 H 4.610385 2.118145 6.009726 4.932719 2.702044 17 H 4.879219 1.795093 4.767532 2.444140 1.081777 18 O 6.361399 2.826624 6.852974 5.009369 3.028169 19 S 5.052208 2.567458 5.733662 4.247850 2.485134 11 12 13 14 15 11 C 0.000000 12 H 2.638938 0.000000 13 H 4.575666 2.495361 0.000000 14 H 1.082623 2.435342 4.761020 0.000000 15 O 2.269622 4.029943 5.523133 2.714242 0.000000 16 H 1.082267 3.716065 5.567319 1.802437 2.273937 17 H 4.003736 5.605029 5.937850 5.075666 3.822165 18 O 4.256313 6.331200 7.369342 4.993002 2.582729 19 S 3.233075 5.008892 6.025859 3.952258 1.431807 16 17 18 19 16 H 0.000000 17 H 3.728437 0.000000 18 O 3.720446 3.136375 0.000000 19 S 3.020100 2.931768 1.422054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400144 0.6759689 0.5840298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3941396967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 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) = -0.579725074431E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001287 -0.000146743 -0.000365596 2 6 0.000085433 -0.000035313 -0.000097345 3 6 0.000483045 0.000085335 0.000587595 4 6 0.000763251 0.000227049 0.000695181 5 6 0.000641943 0.000004053 0.000223839 6 6 0.000203738 -0.000150738 -0.000289229 7 1 0.000085341 0.000013465 0.000064410 8 1 -0.000021232 -0.000014677 -0.000061674 9 1 -0.000008485 -0.000000823 -0.000027843 10 6 0.001605208 -0.000182354 0.002591284 11 6 0.002223961 0.000748167 0.002479138 12 1 0.000069689 -0.000003589 0.000013399 13 1 -0.000000866 -0.000027467 -0.000061535 14 1 0.000331912 0.000021991 0.000434455 15 8 -0.002585405 0.000102340 -0.002864243 16 1 0.000126786 0.000078869 0.000011209 17 1 0.000168338 -0.000014197 0.000303979 18 8 -0.000397644 -0.001278133 -0.000286047 19 16 -0.003773726 0.000572764 -0.003350978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773726 RMS 0.001080146 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011752483 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.34635 # 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 2.765344 -1.144779 -0.441703 2 6 0 1.618235 -1.557313 0.137161 3 6 0 0.640160 -0.607986 0.684245 4 6 0 0.950045 0.830409 0.554584 5 6 0 2.198290 1.199516 -0.122838 6 6 0 3.062862 0.271847 -0.583036 7 1 0 -1.189879 -0.452402 1.814132 8 1 0 3.501455 -1.851869 -0.823796 9 1 0 1.383531 -2.616009 0.243415 10 6 0 -0.523400 -1.057861 1.212331 11 6 0 0.091999 1.794232 0.958540 12 1 0 2.397902 2.266598 -0.229775 13 1 0 3.995807 0.544910 -1.071746 14 1 0 0.247747 2.844628 0.748383 15 8 0 -1.482046 1.181675 -0.610236 16 1 0 -0.804472 1.612962 1.536647 17 1 0 -0.783378 -2.107142 1.249438 18 8 0 -3.216646 -0.676889 -0.156143 19 16 0 -1.979991 -0.158086 -0.626392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464206 1.468724 0.000000 4 C 2.861689 2.514345 1.477099 0.000000 5 C 2.432888 2.829164 2.519169 1.467397 0.000000 6 C 1.454414 2.439561 2.872210 2.463770 1.349013 7 H 4.605645 3.452327 2.156361 2.794877 4.237968 8 H 1.089876 2.134647 3.465319 3.950220 3.391243 9 H 2.131505 1.089594 2.186112 3.487482 3.918700 10 C 3.682285 2.447865 1.354672 2.483795 3.779686 11 C 4.212510 3.773183 2.479187 1.352176 2.441215 12 H 3.437648 3.919798 3.491177 2.184981 1.090845 13 H 2.183126 3.396121 3.958918 3.464551 2.135416 14 H 4.865179 4.650689 3.475434 2.141929 2.696301 15 O 4.845731 4.203855 3.063058 2.719423 3.712513 16 H 4.925707 4.228322 2.783192 2.157584 3.455634 17 H 4.047163 2.703186 2.143216 3.480917 4.659128 18 O 6.007052 4.923134 3.947905 4.487583 5.730929 19 S 4.850348 3.935490 2.964013 3.310127 4.422068 6 7 8 9 10 6 C 0.000000 7 H 4.935256 0.000000 8 H 2.181856 5.561096 0.000000 9 H 3.441350 3.710901 2.491677 0.000000 10 C 4.225251 1.083023 4.579926 2.646319 0.000000 11 C 3.676975 2.724446 5.300487 4.650772 2.928747 12 H 2.132135 4.943954 4.304934 5.009262 4.654643 13 H 1.088019 6.017828 2.459758 4.306395 5.311225 14 H 4.039400 3.751398 5.925829 5.600317 4.004914 15 O 4.635161 2.938219 5.838089 4.833493 3.042413 16 H 4.609546 2.119260 6.009804 4.933963 2.705084 17 H 4.879663 1.795074 4.766892 2.442646 1.081645 18 O 6.365105 2.835518 6.852680 5.008139 3.044904 19 S 5.061333 2.582064 5.740568 4.255729 2.512401 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.574121 2.495280 0.000000 14 H 1.082476 2.431887 4.759151 0.000000 15 O 2.305190 4.046702 5.534015 2.757434 0.000000 16 H 1.082001 3.715196 5.566607 1.801534 2.292209 17 H 4.008943 5.606979 5.938171 5.082745 3.842245 18 O 4.277393 6.339770 7.372286 5.022078 2.582499 19 S 3.258328 5.020194 6.033465 3.983606 1.429395 16 17 18 19 16 H 0.000000 17 H 3.731234 0.000000 18 O 3.731962 3.153106 0.000000 19 S 3.032687 2.957946 1.421128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261407 0.6726850 0.5823120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9951931210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634715240079E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-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 -0.000021910 -0.000152338 -0.000407096 2 6 0.000087184 -0.000015243 -0.000079692 3 6 0.000516378 0.000110770 0.000621815 4 6 0.000804343 0.000220351 0.000722763 5 6 0.000689641 -0.000013843 0.000273901 6 6 0.000217807 -0.000165254 -0.000294805 7 1 0.000089084 0.000023636 0.000077690 8 1 -0.000027330 -0.000016377 -0.000069719 9 1 -0.000010583 0.000001650 -0.000025703 10 6 0.001558661 -0.000062120 0.002490578 11 6 0.002122596 0.000654441 0.002348282 12 1 0.000076019 -0.000005137 0.000022567 13 1 -0.000000124 -0.000028522 -0.000062218 14 1 0.000309018 0.000012104 0.000404828 15 8 -0.002514296 0.000141596 -0.002749302 16 1 0.000124535 0.000070116 0.000034213 17 1 0.000162998 -0.000002364 0.000296390 18 8 -0.000388289 -0.001355874 -0.000298824 19 16 -0.003795730 0.000582406 -0.003305668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795730 RMS 0.001059334 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= -0.0000080497 Current lowest Hessian eigenvalue = 0.0000445720 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009890263 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.61564 # 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 2.765018 -1.145862 -0.444202 2 6 0 1.618953 -1.557390 0.136616 3 6 0 0.642971 -0.607490 0.688198 4 6 0 0.954633 0.832107 0.559089 5 6 0 2.202735 1.199355 -0.121176 6 6 0 3.064161 0.270992 -0.584785 7 1 0 -1.184966 -0.448971 1.819377 8 1 0 3.499381 -1.853197 -0.829074 9 1 0 1.382721 -2.615893 0.241694 10 6 0 -0.513844 -1.057937 1.226959 11 6 0 0.104877 1.797532 0.972253 12 1 0 2.403518 2.266256 -0.227812 13 1 0 3.996041 0.542875 -1.076256 14 1 0 0.268876 2.848987 0.774750 15 8 0 -1.493312 1.182051 -0.622275 16 1 0 -0.798327 1.616311 1.539366 17 1 0 -0.772702 -2.107169 1.269318 18 8 0 -3.218448 -0.683159 -0.157483 19 16 0 -1.988398 -0.156592 -0.633744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464803 1.469386 0.000000 4 C 2.862943 2.515850 1.478594 0.000000 5 C 2.433218 2.829647 2.520444 1.468125 0.000000 6 C 1.454897 2.439678 2.873044 2.464428 1.348646 7 H 4.605629 3.452860 2.155469 2.794167 4.237835 8 H 1.089835 2.134495 3.465975 3.951405 3.391237 9 H 2.131241 1.089621 2.186385 3.488939 3.919211 10 C 3.681228 2.446860 1.353287 2.484903 3.780561 11 C 4.212631 3.774416 2.480799 1.350865 2.440166 12 H 3.438031 3.920283 3.492422 2.185238 1.090854 13 H 2.183288 3.395986 3.959762 3.465281 2.135202 14 H 4.865735 4.652535 3.477739 2.141163 2.695140 15 O 4.856363 4.215051 3.079529 2.740532 3.729902 16 H 4.925603 4.228869 2.783364 2.156105 3.455087 17 H 4.046692 2.702829 2.142631 3.482449 4.660450 18 O 6.008174 4.924553 3.953663 4.497122 5.738851 19 S 4.858965 3.945716 2.979084 3.325930 4.434740 6 7 8 9 10 6 C 0.000000 7 H 4.934919 0.000000 8 H 2.182034 5.561408 0.000000 9 H 3.441572 3.711826 2.491687 0.000000 10 C 4.224996 1.082684 4.578830 2.644793 0.000000 11 C 3.675875 2.725452 5.300496 4.652410 2.932814 12 H 2.131891 4.943750 4.304919 5.009774 4.655923 13 H 1.088055 6.017582 2.459458 4.306304 5.310976 14 H 4.038318 3.752523 5.926124 5.602652 4.010137 15 O 4.647795 2.952452 5.846579 4.841734 3.065383 16 H 4.608765 2.119737 6.009766 4.934822 2.707422 17 H 4.880048 1.795034 4.766387 2.441446 1.081521 18 O 6.369001 2.845675 6.851952 5.006551 3.061376 19 S 5.070856 2.597844 5.747377 4.263683 2.539479 11 12 13 14 15 11 C 0.000000 12 H 2.635073 0.000000 13 H 4.572932 2.495201 0.000000 14 H 1.082340 2.429280 4.757744 0.000000 15 O 2.339988 4.064035 5.545056 2.799225 0.000000 16 H 1.081774 3.714453 5.565942 1.800847 2.311769 17 H 4.013113 5.608619 5.938464 5.088512 3.862172 18 O 4.298211 6.349055 7.375375 5.050400 2.582854 19 S 3.283235 5.032286 6.041406 4.014056 1.427308 16 17 18 19 16 H 0.000000 17 H 3.733347 0.000000 18 O 3.744842 3.169422 0.000000 19 S 3.046615 2.984009 1.420253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125455 0.6693313 0.5805620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5970767536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687612367079E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044140 -0.000153892 -0.000438078 2 6 0.000085192 0.000001331 -0.000059168 3 6 0.000539877 0.000131340 0.000641579 4 6 0.000828581 0.000208146 0.000732521 5 6 0.000719524 -0.000027931 0.000314816 6 6 0.000225337 -0.000175159 -0.000291001 7 1 0.000090369 0.000031863 0.000085954 8 1 -0.000032985 -0.000017270 -0.000075901 9 1 -0.000012152 0.000003688 -0.000022702 10 6 0.001471581 0.000046190 0.002330278 11 6 0.001980559 0.000560954 0.002170597 12 1 0.000080735 -0.000006421 0.000030945 13 1 0.000000773 -0.000029023 -0.000060754 14 1 0.000279713 0.000005317 0.000365026 15 8 -0.002403903 0.000170603 -0.002574341 16 1 0.000120818 0.000060801 0.000052450 17 1 0.000152162 0.000008282 0.000279158 18 8 -0.000363379 -0.001390983 -0.000306277 19 16 -0.003718660 0.000572164 -0.003175102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718660 RMS 0.001015222 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008547796 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.88494 # 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 2.764558 -1.146978 -0.447026 2 6 0 1.619657 -1.557380 0.136194 3 6 0 0.646152 -0.606791 0.692439 4 6 0 0.959678 0.833733 0.563858 5 6 0 2.207543 1.199128 -0.119157 6 6 0 3.065588 0.269992 -0.586602 7 1 0 -1.179436 -0.445094 1.825325 8 1 0 3.496825 -1.854679 -0.835096 9 1 0 1.381770 -2.615651 0.240102 10 6 0 -0.504452 -1.057379 1.241341 11 6 0 0.117423 1.800522 0.985577 12 1 0 2.409769 2.265824 -0.225151 13 1 0 3.996367 0.540684 -1.080878 14 1 0 0.289036 2.852767 0.799806 15 8 0 -1.504647 1.182633 -0.634113 16 1 0 -0.791439 1.619455 1.543261 17 1 0 -0.762275 -2.106518 1.288990 18 8 0 -3.220226 -0.689897 -0.158921 19 16 0 -1.997043 -0.155081 -0.641159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465325 1.469946 0.000000 4 C 2.864035 2.517119 1.479845 0.000000 5 C 2.433512 2.830044 2.521502 1.468738 0.000000 6 C 1.455302 2.439761 2.873736 2.464998 1.348347 7 H 4.605574 3.453298 2.154611 2.793297 4.237465 8 H 1.089795 2.134374 3.466543 3.952435 3.391247 9 H 2.131021 1.089645 2.186610 3.490162 3.919631 10 C 3.680359 2.446056 1.352114 2.485752 3.781230 11 C 4.212771 3.775403 2.482064 1.349786 2.439409 12 H 3.438360 3.920680 3.493456 2.185449 1.090858 13 H 2.183420 3.395863 3.960466 3.465907 2.135029 14 H 4.866288 4.654066 3.479598 2.140545 2.694380 15 O 4.867053 4.226384 3.096404 2.762202 3.747774 16 H 4.925394 4.229125 2.783296 2.154762 3.454591 17 H 4.046359 2.702608 2.142130 3.483678 4.661544 18 O 6.009124 4.925859 3.959874 4.507267 5.747232 19 S 4.867688 3.956164 2.994830 3.342456 4.448023 6 7 8 9 10 6 C 0.000000 7 H 4.934467 0.000000 8 H 2.182187 5.561671 0.000000 9 H 3.441746 3.712684 2.491704 0.000000 10 C 4.224745 1.082373 4.577936 2.643582 0.000000 11 C 3.675044 2.725769 5.300538 4.653697 2.935940 12 H 2.131688 4.943271 4.304912 5.010194 4.656927 13 H 1.088087 6.017201 2.459210 4.306223 5.310732 14 H 4.037585 3.752865 5.926454 5.604546 4.014202 15 O 4.660710 2.967169 5.854945 4.850012 3.087940 16 H 4.608038 2.119544 6.009608 4.935299 2.709051 17 H 4.880386 1.794995 4.766036 2.440555 1.081404 18 O 6.373049 2.856918 6.850745 5.004610 3.077533 19 S 5.080737 2.614600 5.754027 4.271698 2.566277 11 12 13 14 15 11 C 0.000000 12 H 2.633860 0.000000 13 H 4.572049 2.495129 0.000000 14 H 1.082211 2.427457 4.756785 0.000000 15 O 2.374088 4.082059 5.556335 2.839502 0.000000 16 H 1.081585 3.713867 5.565333 1.800336 2.332474 17 H 4.016328 5.609979 5.938739 5.093041 3.881747 18 O 4.318792 6.359051 7.378587 5.077849 2.583677 19 S 3.307812 5.045179 6.049661 4.043475 1.425476 16 17 18 19 16 H 0.000000 17 H 3.734753 0.000000 18 O 3.758928 3.185089 0.000000 19 S 3.061723 3.009690 1.419423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992454 0.6659201 0.5787807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2007521143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737562746997E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066004 -0.000152638 -0.000458109 2 6 0.000081141 0.000014090 -0.000038475 3 6 0.000552973 0.000146318 0.000648771 4 6 0.000837565 0.000193934 0.000728763 5 6 0.000734911 -0.000038737 0.000345823 6 6 0.000227339 -0.000180649 -0.000280276 7 1 0.000089495 0.000037982 0.000090036 8 1 -0.000037938 -0.000017432 -0.000080090 9 1 -0.000013214 0.000005271 -0.000019313 10 6 0.001362609 0.000135175 0.002138738 11 6 0.001823349 0.000477484 0.001972613 12 1 0.000083939 -0.000007524 0.000038043 13 1 0.000001682 -0.000029081 -0.000057859 14 1 0.000248818 0.000001623 0.000321444 15 8 -0.002277615 0.000190683 -0.002369184 16 1 0.000115886 0.000052124 0.000065504 17 1 0.000138169 0.000016898 0.000256097 18 8 -0.000329162 -0.001391519 -0.000309249 19 16 -0.003573946 0.000545998 -0.002993278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573946 RMS 0.000957875 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520607 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.15424 # 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 2.763947 -1.148132 -0.450167 2 6 0 1.620345 -1.557295 0.135897 3 6 0 0.649683 -0.605908 0.696974 4 6 0 0.965164 0.835310 0.568891 5 6 0 2.212720 1.198841 -0.116789 6 6 0 3.067135 0.268853 -0.588469 7 1 0 -1.173381 -0.440791 1.831853 8 1 0 3.493775 -1.856304 -0.841849 9 1 0 1.380687 -2.615298 0.238664 10 6 0 -0.495244 -1.056237 1.255414 11 6 0 0.129689 1.803265 0.998491 12 1 0 2.416675 2.265305 -0.221786 13 1 0 3.996795 0.538329 -1.085571 14 1 0 0.308221 2.856067 0.823410 15 8 0 -1.516120 1.183397 -0.645722 16 1 0 -0.783889 1.622422 1.548179 17 1 0 -0.752218 -2.105225 1.308217 18 8 0 -3.221960 -0.697064 -0.160460 19 16 0 -2.005885 -0.153565 -0.648609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465776 1.470418 0.000000 4 C 2.864986 2.518194 1.480892 0.000000 5 C 2.433778 2.830378 2.522382 1.469254 0.000000 6 C 1.455643 2.439820 2.874307 2.465489 1.348104 7 H 4.605487 3.453658 2.153783 2.792289 4.236894 8 H 1.089757 2.134276 3.467034 3.953334 3.391272 9 H 2.130839 1.089664 2.186793 3.491189 3.919985 10 C 3.679644 2.445423 1.351115 2.486374 3.781717 11 C 4.212917 3.776174 2.483027 1.348893 2.438892 12 H 3.438650 3.921014 3.494316 2.185621 1.090857 13 H 2.183529 3.395752 3.961047 3.466443 2.134886 14 H 4.866847 4.655331 3.481070 2.140049 2.693972 15 O 4.877832 4.237893 3.113703 2.784461 3.766199 16 H 4.925089 4.229123 2.783008 2.153540 3.454157 17 H 4.046154 2.702521 2.141704 3.484645 4.662440 18 O 6.009865 4.927042 3.966500 4.517978 5.756049 19 S 4.876458 3.966794 3.011187 3.359659 4.461889 6 7 8 9 10 6 C 0.000000 7 H 4.933916 0.000000 8 H 2.182319 5.561898 0.000000 9 H 3.441886 3.713489 2.491731 0.000000 10 C 4.224489 1.082094 4.577215 2.642644 0.000000 11 C 3.674432 2.725485 5.300601 4.654679 2.938249 12 H 2.131520 4.942559 4.304914 5.010546 4.657686 13 H 1.088115 6.016706 2.459002 4.306156 5.310486 14 H 4.037162 3.752515 5.926827 5.606063 4.017251 15 O 4.673959 2.982254 5.863216 4.858365 3.110059 16 H 4.607363 2.118731 6.009341 4.935432 2.710026 17 H 4.880688 1.794969 4.765837 2.439959 1.081295 18 O 6.377217 2.869088 6.849031 5.002327 3.093328 19 S 5.090931 2.632158 5.760462 4.279749 2.592712 11 12 13 14 15 11 C 0.000000 12 H 2.633032 0.000000 13 H 4.571420 2.495066 0.000000 14 H 1.082089 2.426316 4.756227 0.000000 15 O 2.407563 4.100868 5.567927 2.878262 0.000000 16 H 1.081428 3.713446 5.564785 1.799965 2.354168 17 H 4.018704 5.611089 5.939000 5.096467 3.900828 18 O 4.339166 6.369740 7.381899 5.104401 2.584860 19 S 3.332086 5.058868 6.058202 4.071831 1.423849 16 17 18 19 16 H 0.000000 17 H 3.735497 0.000000 18 O 3.774076 3.199930 0.000000 19 S 3.077870 3.034769 1.418633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862464 0.6624636 0.5769683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8068258349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784160560653E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085708 -0.000149356 -0.000467248 2 6 0.000075870 0.000023544 -0.000019571 3 6 0.000555792 0.000156080 0.000644453 4 6 0.000833247 0.000179571 0.000714452 5 6 0.000738420 -0.000047033 0.000367105 6 6 0.000225042 -0.000182340 -0.000264663 7 1 0.000086869 0.000042007 0.000090904 8 1 -0.000041990 -0.000016981 -0.000082207 9 1 -0.000013853 0.000006453 -0.000015906 10 6 0.001244509 0.000202506 0.001935794 11 6 0.001666509 0.000408406 0.001771908 12 1 0.000085743 -0.000008535 0.000043614 13 1 0.000002507 -0.000028788 -0.000054096 14 1 0.000219389 0.000000364 0.000278478 15 8 -0.002148981 0.000203818 -0.002153827 16 1 0.000110177 0.000044814 0.000073688 17 1 0.000122880 0.000023199 0.000230285 18 8 -0.000290384 -0.001365292 -0.000308311 19 16 -0.003386040 0.000507563 -0.002784851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386040 RMS 0.000894147 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716716 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.42354 # 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 2.763177 -1.149326 -0.453602 2 6 0 1.621015 -1.557145 0.135724 3 6 0 0.653533 -0.604858 0.701785 4 6 0 0.971067 0.836856 0.574180 5 6 0 2.218264 1.198496 -0.114082 6 6 0 3.068797 0.267585 -0.590368 7 1 0 -1.166889 -0.436105 1.838855 8 1 0 3.490239 -1.858060 -0.849290 9 1 0 1.379479 -2.614845 0.237390 10 6 0 -0.486239 -1.054576 1.269123 11 6 0 0.141733 1.805830 1.010982 12 1 0 2.424236 2.264700 -0.217732 13 1 0 3.997333 0.535807 -1.090298 14 1 0 0.326499 2.858992 0.845511 15 8 0 -1.527796 1.184327 -0.657079 16 1 0 -0.775756 1.625274 1.553958 17 1 0 -0.742616 -2.103346 1.326810 18 8 0 -3.223628 -0.704618 -0.162102 19 16 0 -2.014882 -0.152064 -0.656070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348390 0.000000 3 C 2.466164 1.470816 0.000000 4 C 2.865818 2.519111 1.481772 0.000000 5 C 2.434023 2.830666 2.523115 1.469691 0.000000 6 C 1.455934 2.439861 2.874773 2.465911 1.347906 7 H 4.605374 3.453954 2.152985 2.791180 4.236171 8 H 1.089721 2.134198 3.467456 3.954120 3.391310 9 H 2.130689 1.089680 2.186940 3.492058 3.920288 10 C 3.679057 2.444931 1.350258 2.486805 3.782053 11 C 4.213066 3.776766 2.483739 1.348148 2.438567 12 H 3.438908 3.921301 3.495034 2.185764 1.090853 13 H 2.183619 3.395654 3.961524 3.466901 2.134769 14 H 4.867412 4.656376 3.482221 2.139654 2.693853 15 O 4.888741 4.249614 3.131436 2.807321 3.785236 16 H 4.924708 4.228911 2.782544 2.152430 3.453789 17 H 4.046061 2.702549 2.141344 3.485391 4.663169 18 O 6.010373 4.928091 3.973491 4.529207 5.765271 19 S 4.885220 3.977555 3.028074 3.377480 4.476303 6 7 8 9 10 6 C 0.000000 7 H 4.933289 0.000000 8 H 2.182434 5.562097 0.000000 9 H 3.442002 3.714242 2.491767 0.000000 10 C 4.224227 1.081844 4.576640 2.641933 0.000000 11 C 3.673994 2.724727 5.300679 4.655408 2.939883 12 H 2.131382 4.941668 4.304925 5.010850 4.658240 13 H 1.088141 6.016123 2.458826 4.306102 5.310235 14 H 4.036996 3.751613 5.927240 5.607269 4.019453 15 O 4.687594 2.997622 5.871434 4.866830 3.131738 16 H 4.606739 2.117412 6.008987 4.935281 2.710452 17 H 4.880958 1.794963 4.765778 2.439622 1.081192 18 O 6.381474 2.882031 6.846800 4.999716 3.108726 19 S 5.101394 2.650363 5.766639 4.287803 2.618711 11 12 13 14 15 11 C 0.000000 12 H 2.632512 0.000000 13 H 4.570994 2.495011 0.000000 14 H 1.081974 2.425730 4.756003 0.000000 15 O 2.440496 4.120532 5.579902 2.915594 0.000000 16 H 1.081299 3.713179 5.564297 1.799701 2.376696 17 H 4.020383 5.611986 5.939247 5.098966 3.919326 18 O 4.359373 6.381090 7.385288 5.130108 2.586303 19 S 3.356099 5.073328 6.066997 4.099179 1.422390 16 17 18 19 16 H 0.000000 17 H 3.735680 0.000000 18 O 3.790163 3.213833 0.000000 19 S 3.094929 3.059081 1.417881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735478 0.6589739 0.5751245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4156486723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827290604485E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101944 -0.000144588 -0.000465994 2 6 0.000069708 0.000030449 -0.000003825 3 6 0.000549037 0.000161486 0.000629691 4 6 0.000817808 0.000166018 0.000691785 5 6 0.000732265 -0.000053503 0.000379245 6 6 0.000219738 -0.000181006 -0.000245720 7 1 0.000083017 0.000044132 0.000089456 8 1 -0.000045019 -0.000016060 -0.000082295 9 1 -0.000014193 0.000007314 -0.000012772 10 6 0.001125796 0.000249235 0.001734809 11 6 0.001518872 0.000354301 0.001579746 12 1 0.000086277 -0.000009511 0.000047578 13 1 0.000003213 -0.000028219 -0.000049866 14 1 0.000193046 0.000000685 0.000238817 15 8 -0.002025177 0.000211768 -0.001941314 16 1 0.000104127 0.000039144 0.000077762 17 1 0.000107650 0.000027307 0.000204009 18 8 -0.000250407 -0.001319576 -0.000303960 19 16 -0.003173813 0.000460624 -0.002567153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173813 RMS 0.000828628 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100898 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.69285 # 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 2.762249 -1.150558 -0.457293 2 6 0 1.621660 -1.556938 0.135665 3 6 0 0.657661 -0.603655 0.706842 4 6 0 0.977354 0.838386 0.579703 5 6 0 2.224167 1.198094 -0.111058 6 6 0 3.070571 0.266194 -0.592280 7 1 0 -1.160041 -0.431098 1.846241 8 1 0 3.486243 -1.859934 -0.857338 9 1 0 1.378148 -2.614300 0.236277 10 6 0 -0.477450 -1.052464 1.282428 11 6 0 0.153613 1.808287 1.023053 12 1 0 2.432438 2.264007 -0.213028 13 1 0 3.997987 0.533119 -1.095025 14 1 0 0.343993 2.861647 0.866135 15 8 0 -1.539734 1.185412 -0.668162 16 1 0 -0.767107 1.628089 1.560444 17 1 0 -0.733517 -2.100953 1.344635 18 8 0 -3.225218 -0.712514 -0.163840 19 16 0 -2.023994 -0.150597 -0.663520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466496 1.471152 0.000000 4 C 2.866550 2.519897 1.482514 0.000000 5 C 2.434251 2.830917 2.523727 1.470063 0.000000 6 C 1.456183 2.439889 2.875150 2.466274 1.347743 7 H 4.605241 3.454193 2.152219 2.790011 4.235345 8 H 1.089687 2.134135 3.467820 3.954813 3.391357 9 H 2.130567 1.089694 2.187059 3.492795 3.920553 10 C 3.678573 2.444550 1.349521 2.487085 3.782268 11 C 4.213214 3.777216 2.484254 1.347522 2.438389 12 H 3.439141 3.921552 3.495636 2.185884 1.090846 13 H 2.183694 3.395566 3.961913 3.467294 2.134671 14 H 4.867979 4.657244 3.483113 2.139340 2.693951 15 O 4.899825 4.261577 3.149594 2.830782 3.804928 16 H 4.924276 4.228547 2.781957 2.151424 3.453482 17 H 4.046056 2.702669 2.141042 3.485959 4.663759 18 O 6.010637 4.928994 3.980790 4.540898 5.774859 19 S 4.893932 3.988394 3.045395 3.395848 4.491220 6 7 8 9 10 6 C 0.000000 7 H 4.932613 0.000000 8 H 2.182535 5.562272 0.000000 9 H 3.442099 3.714937 2.491812 0.000000 10 C 4.223960 1.081624 4.576185 2.641402 0.000000 11 C 3.673690 2.723631 5.300768 4.655940 2.940988 12 H 2.131268 4.940656 4.304943 5.011115 4.658628 13 H 1.088165 6.015481 2.458674 4.306061 5.309980 14 H 4.037026 3.750319 5.927683 5.608226 4.020987 15 O 4.701663 3.013219 5.879658 4.875434 3.152989 16 H 4.606164 2.115733 6.008574 4.934917 2.710454 17 H 4.881199 1.794978 4.765832 2.439490 1.081096 18 O 6.385795 2.895613 6.844065 4.996785 3.123698 19 S 5.112082 2.669081 5.772531 4.295816 2.644216 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570724 2.494962 0.000000 14 H 1.081867 2.425566 4.756035 0.000000 15 O 2.472974 4.141095 5.592321 2.951653 0.000000 16 H 1.081196 3.713042 5.563865 1.799520 2.399917 17 H 4.021513 5.612705 5.939478 5.100724 3.937199 18 O 4.379457 6.393056 7.388734 5.155069 2.587918 19 S 3.379900 5.088521 6.076012 4.125630 1.421074 16 17 18 19 16 H 0.000000 17 H 3.735433 0.000000 18 O 3.807084 3.226738 0.000000 19 S 3.112798 3.082516 1.417169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611455 0.6554620 0.5732491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0274006112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867018449583E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113955 -0.000138756 -0.000455367 2 6 0.000062711 0.000035502 0.000007954 3 6 0.000533959 0.000163498 0.000605886 4 6 0.000793560 0.000153701 0.000662587 5 6 0.000718341 -0.000058610 0.000383013 6 6 0.000212667 -0.000177430 -0.000224577 7 1 0.000078415 0.000044696 0.000086462 8 1 -0.000046976 -0.000014829 -0.000080527 9 1 -0.000014361 0.000007937 -0.000010115 10 6 0.001011922 0.000278388 0.001544243 11 6 0.001384743 0.000313437 0.001402819 12 1 0.000085683 -0.000010474 0.000049967 13 1 0.000003820 -0.000027450 -0.000045419 14 1 0.000170384 0.000001816 0.000203808 15 8 -0.001909384 0.000215850 -0.001739745 16 1 0.000098085 0.000035025 0.000078707 17 1 0.000093343 0.000029590 0.000178822 18 8 -0.000211417 -0.001260826 -0.000296708 19 16 -0.002951541 0.000408937 -0.002351810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951541 RMS 0.000764308 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005659389 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.96216 # 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 2.761173 -1.151827 -0.461193 2 6 0 1.622269 -1.556678 0.135700 3 6 0 0.662022 -0.602310 0.712097 4 6 0 0.983988 0.839912 0.585430 5 6 0 2.230409 1.197635 -0.107746 6 6 0 3.072454 0.264688 -0.594181 7 1 0 -1.152906 -0.425832 1.853935 8 1 0 3.481831 -1.861915 -0.865885 9 1 0 1.376687 -2.613668 0.235303 10 6 0 -0.468887 -1.049967 1.295305 11 6 0 0.165387 1.810698 1.034718 12 1 0 2.441250 2.263221 -0.207736 13 1 0 3.998767 0.530267 -1.099712 14 1 0 0.360851 2.864125 0.885372 15 8 0 -1.551985 1.186646 -0.678957 16 1 0 -0.757996 1.630950 1.567502 17 1 0 -0.724940 -2.098117 1.361612 18 8 0 -3.226715 -0.720708 -0.165669 19 16 0 -2.033182 -0.149185 -0.670942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466781 1.471436 0.000000 4 C 2.867199 2.520576 1.483143 0.000000 5 C 2.434462 2.831137 2.524239 1.470382 0.000000 6 C 1.456399 2.439905 2.875453 2.466588 1.347609 7 H 4.605094 3.454380 2.151489 2.788822 4.234460 8 H 1.089655 2.134084 3.468133 3.955427 3.391412 9 H 2.130466 1.089707 2.187153 3.493425 3.920785 10 C 3.678172 2.444253 1.348883 2.487250 3.782389 11 C 4.213360 3.777559 2.484620 1.346993 2.438316 12 H 3.439353 3.921773 3.496143 2.185985 1.090838 13 H 2.183756 3.395486 3.962228 3.467633 2.134588 14 H 4.868538 4.657970 3.483806 2.139089 2.694202 15 O 4.911131 4.273802 3.168158 2.854831 3.825299 16 H 4.923820 4.228084 2.781299 2.150515 3.453228 17 H 4.046117 2.702852 2.140788 3.486389 4.664234 18 O 6.010656 4.929737 3.988329 4.552988 5.784773 19 S 4.902563 3.999254 3.063045 3.414689 4.506587 6 7 8 9 10 6 C 0.000000 7 H 4.931912 0.000000 8 H 2.182625 5.562422 0.000000 9 H 3.442180 3.715567 2.491862 0.000000 10 C 4.223692 1.081431 4.575825 2.641006 0.000000 11 C 3.673485 2.722330 5.300865 4.656321 2.941702 12 H 2.131172 4.939580 4.304964 5.011350 4.658889 13 H 1.088187 6.014806 2.458542 4.306030 5.309725 14 H 4.037195 3.748785 5.928142 5.608987 4.022018 15 O 4.716210 3.029009 5.887952 4.884198 3.173838 16 H 4.605637 2.113847 6.008129 4.934411 2.710164 17 H 4.881411 1.795013 4.765969 2.439509 1.081008 18 O 6.390161 2.909714 6.840851 4.993534 3.138227 19 S 5.122959 2.688201 5.778133 4.303739 2.669186 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570568 2.494917 0.000000 14 H 1.081767 2.425702 4.756248 0.000000 15 O 2.505093 4.162570 5.605241 2.986638 0.000000 16 H 1.081113 3.713006 5.563482 1.799400 2.423717 17 H 4.022235 5.613277 5.939691 5.101920 3.954440 18 O 4.399466 6.405578 7.392223 5.179415 2.589630 19 S 3.403546 5.104391 6.085221 4.151331 1.419880 16 17 18 19 16 H 0.000000 17 H 3.734893 0.000000 18 O 3.824755 3.238629 0.000000 19 S 3.131392 3.105014 1.416496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490338 0.6519378 0.5713421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6421623381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903515102311E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121506 -0.000132222 -0.000436837 2 6 0.000054878 0.000039208 0.000015508 3 6 0.000512204 0.000162993 0.000574846 4 6 0.000762777 0.000142746 0.000628506 5 6 0.000698286 -0.000062609 0.000379314 6 6 0.000204892 -0.000172322 -0.000202052 7 1 0.000073465 0.000044099 0.000082529 8 1 -0.000047881 -0.000013435 -0.000077195 9 1 -0.000014471 0.000008389 -0.000008058 10 6 0.000906085 0.000293795 0.001368888 11 6 0.001265471 0.000282995 0.001244486 12 1 0.000084112 -0.000011406 0.000050886 13 1 0.000004374 -0.000026553 -0.000040911 14 1 0.000151345 0.000003191 0.000173868 15 8 -0.001802444 0.000216953 -0.001553711 16 1 0.000092299 0.000032154 0.000077516 17 1 0.000080424 0.000030504 0.000155660 18 8 -0.000174636 -0.001194443 -0.000287117 19 16 -0.002729673 0.000355962 -0.002146123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729673 RMS 0.000703031 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005380779 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.23147 # 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 2.759966 -1.153132 -0.465243 2 6 0 1.622828 -1.556365 0.135806 3 6 0 0.666567 -0.600835 0.717494 4 6 0 0.990929 0.841444 0.591320 5 6 0 2.236966 1.197118 -0.104183 6 6 0 3.074450 0.263072 -0.596044 7 1 0 -1.145541 -0.420364 1.861881 8 1 0 3.477059 -1.863991 -0.874801 9 1 0 1.375084 -2.612954 0.234433 10 6 0 -0.460557 -1.047144 1.307740 11 6 0 0.177113 1.813114 1.046006 12 1 0 2.450626 2.262340 -0.201938 13 1 0 3.999685 0.527254 -1.104318 14 1 0 0.377229 2.866500 0.903352 15 8 0 -1.564589 1.188023 -0.689457 16 1 0 -0.748462 1.633926 1.575029 17 1 0 -0.716884 -2.094905 1.377706 18 8 0 -3.228108 -0.729161 -0.167578 19 16 0 -2.042412 -0.147843 -0.678324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467027 1.471678 0.000000 4 C 2.867778 2.521166 1.483677 0.000000 5 C 2.434659 2.831330 2.524667 1.470658 0.000000 6 C 1.456586 2.439911 2.875695 2.466861 1.347497 7 H 4.604937 3.454519 2.150796 2.787649 4.233557 8 H 1.089624 2.134042 3.468406 3.955974 3.391470 9 H 2.130382 1.089718 2.187229 3.493967 3.920989 10 C 3.677836 2.444019 1.348329 2.487335 3.782442 11 C 4.213505 3.777824 2.484881 1.346544 2.438316 12 H 3.439545 3.921968 3.496569 2.186074 1.090828 13 H 2.183807 3.395412 3.962482 3.467927 2.134518 14 H 4.869079 4.658582 3.484347 2.138889 2.694547 15 O 4.922708 4.286298 3.187096 2.879442 3.846355 16 H 4.923360 4.227569 2.780617 2.149697 3.453019 17 H 4.046219 2.703072 2.140576 3.486714 4.664616 18 O 6.010440 4.930303 3.996037 4.565413 5.794963 19 S 4.911094 4.010078 3.080921 3.433925 4.522348 6 7 8 9 10 6 C 0.000000 7 H 4.931207 0.000000 8 H 2.182705 5.562546 0.000000 9 H 3.442247 3.716125 2.491916 0.000000 10 C 4.223427 1.081262 4.575538 2.640706 0.000000 11 C 3.673353 2.720936 5.300967 4.656594 2.942143 12 H 2.131091 4.938488 4.304988 5.011557 4.659056 13 H 1.088207 6.014122 2.458428 4.306006 5.309474 14 H 4.037453 3.747144 5.928602 5.609598 4.022689 15 O 4.731273 3.044969 5.896385 4.893125 3.194316 16 H 4.605155 2.111886 6.007672 4.933826 2.709699 17 H 4.881595 1.795065 4.766159 2.439627 1.080927 18 O 6.394556 2.924234 6.837197 4.989956 3.152303 19 S 5.133995 2.707635 5.783453 4.311516 2.693596 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570492 2.494875 0.000000 14 H 1.081674 2.426036 4.756575 0.000000 15 O 2.536947 4.184947 5.618708 3.020759 0.000000 16 H 1.081047 3.713042 5.563140 1.799325 2.448017 17 H 4.022670 5.613732 5.939881 5.102709 3.971068 18 O 4.419443 6.418588 7.395745 5.203280 2.591379 19 S 3.427092 5.120870 6.094601 4.176437 1.418794 16 17 18 19 16 H 0.000000 17 H 3.734182 0.000000 18 O 3.843110 3.249524 0.000000 19 S 3.150651 3.126553 1.415862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372076 0.6484101 0.5694039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2599735995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937006657023E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124794 -0.000125290 -0.000412180 2 6 0.000046259 0.000041909 0.000019078 3 6 0.000485597 0.000160669 0.000538603 4 6 0.000727544 0.000133119 0.000591138 5 6 0.000673492 -0.000065610 0.000369208 6 6 0.000197193 -0.000166290 -0.000178825 7 1 0.000068485 0.000042722 0.000078089 8 1 -0.000047811 -0.000012008 -0.000072669 9 1 -0.000014596 0.000008722 -0.000006629 10 6 0.000809855 0.000299233 0.001210941 11 6 0.001160665 0.000259980 0.001105728 12 1 0.000081726 -0.000012265 0.000050506 13 1 0.000004926 -0.000025584 -0.000036440 14 1 0.000135522 0.000004460 0.000148809 15 8 -0.001703937 0.000215754 -0.001385359 16 1 0.000086908 0.000030157 0.000075038 17 1 0.000069065 0.000030487 0.000134974 18 8 -0.000140666 -0.001124710 -0.000275749 19 16 -0.002515430 0.000304546 -0.001954263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515430 RMS 0.000645841 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005246322 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 3.50079 # 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 2.758654 -1.154468 -0.469384 2 6 0 1.623322 -1.556003 0.135953 3 6 0 0.671247 -0.599238 0.722977 4 6 0 0.998137 0.842986 0.597332 5 6 0 2.243806 1.196543 -0.100417 6 6 0 3.076564 0.261354 -0.597841 7 1 0 -1.137991 -0.414740 1.870033 8 1 0 3.471994 -1.866153 -0.883953 9 1 0 1.373319 -2.612160 0.233618 10 6 0 -0.452458 -1.044046 1.319734 11 6 0 0.188838 1.815573 1.056959 12 1 0 2.460505 2.261361 -0.195735 13 1 0 4.000757 0.524083 -1.108797 14 1 0 0.393271 2.868828 0.920226 15 8 0 -1.577574 1.189536 -0.699662 16 1 0 -0.738533 1.637067 1.582952 17 1 0 -0.709334 -2.091377 1.392918 18 8 0 -3.229386 -0.737837 -0.169556 19 16 0 -2.051656 -0.146585 -0.685654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467240 1.471885 0.000000 4 C 2.868297 2.521682 1.484134 0.000000 5 C 2.434842 2.831498 2.525025 1.470900 0.000000 6 C 1.456749 2.439908 2.875887 2.467102 1.347403 7 H 4.604770 3.454615 2.150143 2.786518 4.232665 8 H 1.089595 2.134007 3.468643 3.956464 3.391531 9 H 2.130312 1.089728 2.187289 3.494436 3.921166 10 C 3.677550 2.443829 1.347845 2.487364 3.782447 11 C 4.213646 3.778031 2.485070 1.346160 2.438363 12 H 3.439718 3.922137 3.496928 2.186152 1.090817 13 H 2.183850 3.395343 3.962687 3.468184 2.134457 14 H 4.869595 4.659103 3.484775 2.138728 2.694945 15 O 4.934597 4.299066 3.206369 2.904579 3.868086 16 H 4.922912 4.227040 2.779945 2.148961 3.452845 17 H 4.046345 2.703307 2.140398 3.486962 4.664923 18 O 6.010000 4.930670 4.003843 4.578108 5.805381 19 S 4.919521 4.020817 3.098925 3.453483 4.538446 6 7 8 9 10 6 C 0.000000 7 H 4.930514 0.000000 8 H 2.182776 5.562643 0.000000 9 H 3.442303 3.716609 2.491972 0.000000 10 C 4.223169 1.081115 4.575305 2.640472 0.000000 11 C 3.673271 2.719533 5.301071 4.656791 2.942402 12 H 2.131020 4.937417 4.305012 5.011738 4.659154 13 H 1.088226 6.013447 2.458328 4.305988 5.309229 14 H 4.037760 3.745492 5.929050 5.610093 4.023114 15 O 4.746882 3.061089 5.905026 4.902211 3.214457 16 H 4.604716 2.109951 6.007221 4.933209 2.709149 17 H 4.881750 1.795132 4.766379 2.439802 1.080853 18 O 6.398970 2.939090 6.833151 4.986034 3.165925 19 S 5.145169 2.727312 5.788519 4.319095 2.717436 11 12 13 14 15 11 C 0.000000 12 H 2.632193 0.000000 13 H 4.570467 2.494833 0.000000 14 H 1.081589 2.426487 4.756965 0.000000 15 O 2.568628 4.208186 5.632761 3.054224 0.000000 16 H 1.080995 3.713127 5.562833 1.799283 2.472772 17 H 4.022914 5.614092 5.940048 5.103215 3.987119 18 O 4.439425 6.432009 7.399297 5.226787 2.593118 19 S 3.450591 5.137881 6.104142 4.201099 1.417804 16 17 18 19 16 H 0.000000 17 H 3.733398 0.000000 18 O 3.862099 3.259457 0.000000 19 S 3.170533 3.147143 1.415268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256624 0.6448859 0.5674357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8808707310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967741702470E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124315 -0.000118212 -0.000383277 2 6 0.000037061 0.000043803 0.000019307 3 6 0.000455916 0.000157065 0.000499247 4 6 0.000689660 0.000124661 0.000551958 5 6 0.000645179 -0.000067664 0.000353921 6 6 0.000190027 -0.000159817 -0.000155548 7 1 0.000063678 0.000040890 0.000073489 8 1 -0.000046899 -0.000010642 -0.000067346 9 1 -0.000014772 0.000008976 -0.000005784 10 6 0.000723702 0.000297886 0.001070768 11 6 0.001068960 0.000241819 0.000985915 12 1 0.000078685 -0.000013000 0.000049044 13 1 0.000005505 -0.000024590 -0.000032087 14 1 0.000122389 0.000005450 0.000128134 15 8 -0.001612948 0.000212676 -0.001235164 16 1 0.000081977 0.000028691 0.000071924 17 1 0.000059246 0.000029901 0.000116878 18 8 -0.000109602 -0.001054720 -0.000263174 19 16 -0.002313448 0.000256830 -0.001778206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313448 RMS 0.000593220 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005232847 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 3.77011 # 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 2.757260 -1.155833 -0.473556 2 6 0 1.623736 -1.555592 0.136111 3 6 0 0.676016 -0.597527 0.728487 4 6 0 1.005572 0.844545 0.603423 5 6 0 2.250896 1.195911 -0.096496 6 6 0 3.078800 0.259538 -0.599545 7 1 0 -1.130288 -0.408991 1.878357 8 1 0 3.466703 -1.868393 -0.893206 9 1 0 1.371372 -2.611286 0.232807 10 6 0 -0.444586 -1.040712 1.331296 11 6 0 0.200604 1.818096 1.067623 12 1 0 2.470820 2.260283 -0.189234 13 1 0 4.002001 0.520760 -1.113101 14 1 0 0.409100 2.871145 0.936155 15 8 0 -1.590955 1.191180 -0.709576 16 1 0 -0.728222 1.640403 1.591233 17 1 0 -0.702265 -2.087578 1.407277 18 8 0 -3.230540 -0.746709 -0.171591 19 16 0 -2.060895 -0.145415 -0.692927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467426 1.472063 0.000000 4 C 2.868765 2.522135 1.484527 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456893 2.439897 2.876039 2.467315 1.347323 7 H 4.604596 3.454673 2.149531 2.785446 4.231803 8 H 1.089567 2.133978 3.468850 3.956905 3.391591 9 H 2.130253 1.089738 2.187337 3.494844 3.921320 10 C 3.677304 2.443670 1.347420 2.487358 3.782419 11 C 4.213784 3.778199 2.485209 1.345829 2.438439 12 H 3.439875 3.922283 3.497230 2.186223 1.090805 13 H 2.183887 3.395278 3.962851 3.468412 2.134405 14 H 4.870081 4.659550 3.485119 2.138596 2.695364 15 O 4.946833 4.312097 3.225935 2.930200 3.890464 16 H 4.922487 4.226519 2.779307 2.148302 3.452702 17 H 4.046479 2.703544 2.140249 3.487153 4.665168 18 O 6.009352 4.930818 4.011680 4.591010 5.815973 19 S 4.927848 4.031427 3.116970 3.473292 4.554824 6 7 8 9 10 6 C 0.000000 7 H 4.929844 0.000000 8 H 2.182841 5.562710 0.000000 9 H 3.442347 3.717021 2.492028 0.000000 10 C 4.222919 1.080988 4.575111 2.640281 0.000000 11 C 3.673223 2.718176 5.301175 4.656935 2.942546 12 H 2.130957 4.936389 4.305035 5.011895 4.659203 13 H 1.088244 6.012791 2.458242 4.305971 5.308993 14 H 4.038089 3.743895 5.929478 5.610500 4.023374 15 O 4.763054 3.077363 5.913934 4.911437 3.234295 16 H 4.604315 2.108106 6.006786 4.932593 2.708577 17 H 4.881879 1.795209 4.766608 2.440004 1.080787 18 O 6.403393 2.954217 6.828760 4.981744 3.179095 19 S 5.156469 2.747181 5.793367 4.326425 2.740710 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570477 2.494792 0.000000 14 H 1.081511 2.427003 4.757383 0.000000 15 O 2.600220 4.232228 5.647429 3.087221 0.000000 16 H 1.080954 3.713245 5.562557 1.799265 2.497966 17 H 4.023037 5.614376 5.940189 5.103530 4.002635 18 O 4.459442 6.445760 7.402875 5.250042 2.594818 19 S 3.474088 5.155340 6.113840 4.225448 1.416900 16 17 18 19 16 H 0.000000 17 H 3.732607 0.000000 18 O 3.881680 3.268475 0.000000 19 S 3.191011 3.166817 1.414714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143942 0.6413710 0.5654389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5049080528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995970998906E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120767 -0.000111176 -0.000351955 2 6 0.000027581 0.000045031 0.000017071 3 6 0.000424760 0.000152549 0.000458703 4 6 0.000650602 0.000117179 0.000512336 5 6 0.000614407 -0.000068819 0.000334772 6 6 0.000183535 -0.000153261 -0.000132879 7 1 0.000059180 0.000038828 0.000068912 8 1 -0.000045307 -0.000009397 -0.000061597 9 1 -0.000014990 0.000009178 -0.000005411 10 6 0.000647364 0.000292171 0.000947665 11 6 0.000988624 0.000226580 0.000883419 12 1 0.000075153 -0.000013566 0.000046742 13 1 0.000006108 -0.000023599 -0.000027933 14 1 0.000111419 0.000006103 0.000111202 15 8 -0.001528452 0.000208077 -0.001102514 16 1 0.000077513 0.000027494 0.000068603 17 1 0.000050852 0.000029000 0.000101272 18 8 -0.000081316 -0.000986547 -0.000249907 19 16 -0.002126266 0.000214175 -0.001618503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126266 RMS 0.000545274 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005311057 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.03943 # 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 2.755813 -1.157226 -0.477704 2 6 0 1.624056 -1.555132 0.136253 3 6 0 0.680836 -0.595711 0.733975 4 6 0 1.013196 0.846122 0.609550 5 6 0 2.258197 1.195222 -0.092473 6 6 0 3.081165 0.257629 -0.601134 7 1 0 -1.122457 -0.403139 1.886828 8 1 0 3.461253 -1.870704 -0.902439 9 1 0 1.369221 -2.610334 0.231947 10 6 0 -0.436935 -1.037173 1.342441 11 6 0 0.212443 1.820695 1.078048 12 1 0 2.481497 2.259108 -0.182548 13 1 0 4.003433 0.517288 -1.117190 14 1 0 0.424814 2.873473 0.951292 15 8 0 -1.604738 1.192949 -0.719211 16 1 0 -0.717539 1.643942 1.599855 17 1 0 -0.695651 -2.083545 1.420828 18 8 0 -3.231557 -0.755750 -0.173671 19 16 0 -2.070111 -0.144336 -0.700139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467589 1.472217 0.000000 4 C 2.869188 2.522535 1.484866 0.000000 5 C 2.435167 2.831766 2.525575 1.471304 0.000000 6 C 1.457019 2.439879 2.876158 2.467504 1.347254 7 H 4.604415 3.454698 2.148958 2.784440 4.230983 8 H 1.089540 2.133954 3.469031 3.957302 3.391651 9 H 2.130203 1.089748 2.187375 3.495201 3.921452 10 C 3.677088 2.443533 1.347045 2.487330 3.782367 11 C 4.213918 3.778338 2.485316 1.345543 2.438533 12 H 3.440016 3.922406 3.497483 2.186289 1.090793 13 H 2.183917 3.395214 3.962982 3.468614 2.134358 14 H 4.870535 4.659937 3.485400 2.138488 2.695786 15 O 4.959441 4.325377 3.245752 2.956260 3.913448 16 H 4.922090 4.226023 2.778713 2.147711 3.452583 17 H 4.046615 2.703774 2.140124 3.487302 4.665363 18 O 6.008512 4.930724 4.019484 4.604059 5.826688 19 S 4.936088 4.041877 3.134986 3.493290 4.571425 6 7 8 9 10 6 C 0.000000 7 H 4.929200 0.000000 8 H 2.182900 5.562748 0.000000 9 H 3.442381 3.717365 2.492084 0.000000 10 C 4.222680 1.080878 4.574946 2.640120 0.000000 11 C 3.673199 2.716896 5.301276 4.657042 2.942619 12 H 2.130900 4.935420 4.305057 5.012029 4.659217 13 H 1.088262 6.012159 2.458167 4.305957 5.308766 14 H 4.038423 3.742388 5.929881 5.610838 4.023526 15 O 4.779797 3.093790 5.923159 4.920783 3.253862 16 H 4.603952 2.106384 6.006373 4.931998 2.708021 17 H 4.881984 1.795295 4.766836 2.440213 1.080728 18 O 6.407818 2.969561 6.824070 4.977064 3.191819 19 S 5.167884 2.767206 5.798040 4.333468 2.763432 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570508 2.494751 0.000000 14 H 1.081439 2.427546 4.757807 0.000000 15 O 2.631796 4.256997 5.662728 3.119907 0.000000 16 H 1.080921 3.713384 5.562307 1.799264 2.523605 17 H 4.023086 5.614599 5.940307 5.103717 4.017664 18 O 4.479509 6.459755 7.406479 5.273125 2.596456 19 S 3.497620 5.173160 6.123692 4.249593 1.416075 16 17 18 19 16 H 0.000000 17 H 3.731848 0.000000 18 O 3.901820 3.276627 0.000000 19 S 3.212065 3.185620 1.414197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033982 0.6378704 0.5634156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1321648466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 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) = -0.102193535847E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114966 -0.000104347 -0.000319819 2 6 0.000018247 0.000045679 0.000013342 3 6 0.000393404 0.000147400 0.000418613 4 6 0.000611494 0.000110476 0.000473412 5 6 0.000582122 -0.000069149 0.000313113 6 6 0.000177612 -0.000146816 -0.000111500 7 1 0.000055049 0.000036675 0.000064469 8 1 -0.000043210 -0.000008304 -0.000055736 9 1 -0.000015217 0.000009344 -0.000005371 10 6 0.000580185 0.000283756 0.000840302 11 6 0.000917871 0.000212966 0.000796111 12 1 0.000071291 -0.000013935 0.000043860 13 1 0.000006714 -0.000022631 -0.000024048 14 1 0.000102155 0.000006436 0.000097361 15 8 -0.001449482 0.000202258 -0.000986122 16 1 0.000073477 0.000026392 0.000065308 17 1 0.000043722 0.000027951 0.000087935 18 8 -0.000055532 -0.000921393 -0.000236388 19 16 -0.001954936 0.000177242 -0.001474842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954936 RMS 0.000501868 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005451421 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.30875 # 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 2.754336 -1.158645 -0.481781 2 6 0 1.624273 -1.554627 0.136358 3 6 0 0.685674 -0.593799 0.739401 4 6 0 1.020975 0.847717 0.615680 5 6 0 2.265672 1.194480 -0.088397 6 6 0 3.083661 0.255632 -0.602588 7 1 0 -1.114517 -0.397201 1.895425 8 1 0 3.455707 -1.873080 -0.911550 9 1 0 1.366854 -2.609306 0.231000 10 6 0 -0.429495 -1.033456 1.353191 11 6 0 0.224378 1.823370 1.088282 12 1 0 2.492462 2.257840 -0.175778 13 1 0 4.005063 0.513674 -1.121031 14 1 0 0.440488 2.875822 0.965776 15 8 0 -1.618917 1.194837 -0.728581 16 1 0 -0.706491 1.647680 1.608813 17 1 0 -0.689461 -2.079307 1.433628 18 8 0 -3.232427 -0.764941 -0.175784 19 16 0 -2.079295 -0.143343 -0.707290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467731 1.472351 0.000000 4 C 2.869572 2.522890 1.485160 0.000000 5 C 2.435311 2.831871 2.525784 1.471475 0.000000 6 C 1.457131 2.439855 2.876249 2.467674 1.347195 7 H 4.604229 3.454695 2.148425 2.783504 4.230210 8 H 1.089514 2.133934 3.469190 3.957662 3.391708 9 H 2.130160 1.089757 2.187407 3.495514 3.921565 10 C 3.676897 2.443412 1.346714 2.487287 3.782300 11 C 4.214048 3.778456 2.485401 1.345295 2.438638 12 H 3.440143 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395152 3.963085 3.468794 2.134318 14 H 4.870958 4.660274 3.485632 2.138397 2.696199 15 O 4.972437 4.338889 3.265782 2.982711 3.936988 16 H 4.921724 4.225559 2.778170 2.147183 3.452487 17 H 4.046745 2.703990 2.140020 3.487421 4.665518 18 O 6.007492 4.930372 4.027203 4.617197 5.837470 19 S 4.944257 4.052144 3.152915 3.513420 4.588195 6 7 8 9 10 6 C 0.000000 7 H 4.928586 0.000000 8 H 2.182955 5.562757 0.000000 9 H 3.442407 3.717650 2.492139 0.000000 10 C 4.222450 1.080783 4.574802 2.639978 0.000000 11 C 3.673193 2.715706 5.301373 4.657124 2.942649 12 H 2.130849 4.934513 4.305078 5.012142 4.659206 13 H 1.088278 6.011555 2.458102 4.305942 5.308548 14 H 4.038753 3.740985 5.930258 5.611121 4.023607 15 O 4.797106 3.110372 5.932740 4.930227 3.273193 16 H 4.603623 2.104797 6.005986 4.931436 2.707501 17 H 4.882066 1.795385 4.767055 2.440419 1.080675 18 O 6.412230 2.985076 6.819124 4.971976 3.204105 19 S 5.179407 2.787358 5.802582 4.340196 2.785628 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570552 2.494711 0.000000 14 H 1.081372 2.428095 4.758225 0.000000 15 O 2.663416 4.282407 5.678658 3.152413 0.000000 16 H 1.080896 3.713537 5.562082 1.799275 2.549706 17 H 4.023091 5.614772 5.940403 5.103820 4.032253 18 O 4.499635 6.473913 7.410101 5.296094 2.598024 19 S 3.521214 5.191257 6.133699 4.273618 1.415319 16 17 18 19 16 H 0.000000 17 H 3.731141 0.000000 18 O 3.922484 3.283967 0.000000 19 S 3.233680 3.203611 1.413717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926685 0.6343880 0.5613685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7627441306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104585879259E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 -0.000107684 -0.000097807 -0.000288183 2 6 0.000009440 0.000045830 0.000009009 3 6 0.000362878 0.000141789 0.000380286 4 6 0.000573178 0.000104369 0.000436136 5 6 0.000549133 -0.000068766 0.000290151 6 6 0.000172002 -0.000140594 -0.000091956 7 1 0.000051296 0.000034512 0.000060224 8 1 -0.000040786 -0.000007364 -0.000050015 9 1 -0.000015404 0.000009481 -0.000005514 10 6 0.000521287 0.000273699 0.000747064 11 6 0.000855036 0.000200187 0.000721673 12 1 0.000067239 -0.000014104 0.000040625 13 1 0.000007268 -0.000021690 -0.000020515 14 1 0.000094208 0.000006495 0.000086001 15 8 -0.001375260 0.000195491 -0.000884331 16 1 0.000069818 0.000025293 0.000062140 17 1 0.000037689 0.000026845 0.000076596 18 8 -0.000031975 -0.000859817 -0.000222983 19 16 -0.001799363 0.000146150 -0.001346410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799363 RMS 0.000462717 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005635815 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 4.57808 # 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 2.752850 -1.160087 -0.485750 2 6 0 1.624382 -1.554078 0.136413 3 6 0 0.690505 -0.591799 0.744735 4 6 0 1.028880 0.849328 0.621785 5 6 0 2.273284 1.193686 -0.084310 6 6 0 3.086286 0.253553 -0.603899 7 1 0 -1.106480 -0.391190 1.904131 8 1 0 3.450116 -1.875514 -0.920459 9 1 0 1.364265 -2.608204 0.229939 10 6 0 -0.422254 -1.029583 1.363570 11 6 0 0.236422 1.826116 1.098368 12 1 0 2.503644 2.256482 -0.169015 13 1 0 4.006894 0.509924 -1.124609 14 1 0 0.456171 2.878194 0.979725 15 8 0 -1.633480 1.196837 -0.737700 16 1 0 -0.695086 1.651601 1.618111 17 1 0 -0.683666 -2.074891 1.445737 18 8 0 -3.233136 -0.774262 -0.177919 19 16 0 -2.088439 -0.142431 -0.714382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467856 1.472468 0.000000 4 C 2.869922 2.523205 1.485416 0.000000 5 C 2.435444 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876317 2.467826 1.347143 7 H 4.604038 3.454670 2.147929 2.782635 4.229484 8 H 1.089489 2.133918 3.469330 3.957987 3.391764 9 H 2.130123 1.089766 2.187432 3.495791 3.921662 10 C 3.676725 2.443303 1.346419 2.487236 3.782222 11 C 4.214173 3.778558 2.485470 1.345079 2.438750 12 H 3.440257 3.922595 3.497873 2.186407 1.090769 13 H 2.183966 3.395091 3.963165 3.468956 2.134281 14 H 4.871352 4.660571 3.485826 2.138320 2.696597 15 O 4.985826 4.352616 3.285991 3.009506 3.961027 16 H 4.921390 4.225131 2.777676 2.146710 3.452410 17 H 4.046869 2.704193 2.139932 3.487516 4.665639 18 O 6.006301 4.929746 4.034791 4.630373 5.848268 19 S 4.952371 4.062221 3.170722 3.533639 4.605087 6 7 8 9 10 6 C 0.000000 7 H 4.928001 0.000000 8 H 2.183004 5.562741 0.000000 9 H 3.442426 3.717883 2.492193 0.000000 10 C 4.222230 1.080702 4.574673 2.639851 0.000000 11 C 3.673199 2.714606 5.301467 4.657187 2.942652 12 H 2.130802 4.933670 4.305098 5.012237 4.659176 13 H 1.088294 6.010979 2.458047 4.305928 5.308340 14 H 4.039072 3.739689 5.930610 5.611361 4.023641 15 O 4.814964 3.127113 5.942700 4.939751 3.292317 16 H 4.603329 2.103342 6.005628 4.930911 2.707023 17 H 4.882130 1.795479 4.767262 2.440616 1.080627 18 O 6.416616 3.000724 6.813955 4.966466 3.215966 19 S 5.191030 2.807621 5.807033 4.346601 2.807329 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570607 2.494671 0.000000 14 H 1.081311 2.428636 4.758630 0.000000 15 O 2.695120 4.308370 5.695206 3.184832 0.000000 16 H 1.080876 3.713701 5.561884 1.799294 2.576284 17 H 4.023068 5.614905 5.940480 5.103865 4.046449 18 O 4.519813 6.488154 7.413730 5.318981 2.599516 19 S 3.544886 5.209552 6.143854 4.297582 1.414627 16 17 18 19 16 H 0.000000 17 H 3.730493 0.000000 18 O 3.943632 3.290546 0.000000 19 S 3.255841 3.220855 1.413271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821965 0.6309273 0.5593006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3967619585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106794499022E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099657 -0.000091611 -0.000258029 2 6 0.000001536 0.000045552 0.000004837 3 6 0.000333882 0.000135833 0.000344622 4 6 0.000536226 0.000098689 0.000401168 5 6 0.000516116 -0.000067803 0.000266903 6 6 0.000166382 -0.000134607 -0.000074685 7 1 0.000047901 0.000032381 0.000056208 8 1 -0.000038190 -0.000006565 -0.000044606 9 1 -0.000015497 0.000009591 -0.000005708 10 6 0.000469767 0.000262635 0.000666314 11 6 0.000798649 0.000187828 0.000657857 12 1 0.000063119 -0.000014086 0.000037244 13 1 0.000007721 -0.000020772 -0.000017382 14 1 0.000087275 0.000006335 0.000076601 15 8 -0.001305122 0.000188033 -0.000795320 16 1 0.000066467 0.000024150 0.000059108 17 1 0.000032599 0.000025726 0.000066988 18 8 -0.000010373 -0.000801943 -0.000209982 19 16 -0.001658802 0.000120633 -0.001232135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658802 RMS 0.000427454 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005852079 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 4.84741 # 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 2.751372 -1.161552 -0.489585 2 6 0 1.624383 -1.553488 0.136413 3 6 0 0.695310 -0.589721 0.749961 4 6 0 1.036883 0.850951 0.627845 5 6 0 2.280997 1.192844 -0.080248 6 6 0 3.089031 0.251398 -0.605066 7 1 0 -1.098360 -0.385117 1.912934 8 1 0 3.444521 -1.878000 -0.929108 9 1 0 1.361458 -2.607031 0.228756 10 6 0 -0.415200 -1.025575 1.373607 11 6 0 0.248578 1.828922 1.108341 12 1 0 2.514977 2.255042 -0.162334 13 1 0 4.008919 0.506049 -1.127921 14 1 0 0.471893 2.880583 0.993236 15 8 0 -1.648408 1.198942 -0.746584 16 1 0 -0.683338 1.655680 1.627745 17 1 0 -0.678232 -2.070318 1.457218 18 8 0 -3.233673 -0.783696 -0.180068 19 16 0 -2.097541 -0.141587 -0.721422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467966 1.472571 0.000000 4 C 2.870242 2.523487 1.485639 0.000000 5 C 2.435567 2.832034 2.526101 1.471769 0.000000 6 C 1.457318 2.439794 2.876366 2.467963 1.347098 7 H 4.603845 3.454627 2.147468 2.781831 4.228804 8 H 1.089465 2.133904 3.469452 3.958282 3.391818 9 H 2.130091 1.089776 2.187452 3.496035 3.921745 10 C 3.676568 2.443203 1.346156 2.487179 3.782136 11 C 4.214294 3.778648 2.485526 1.344890 2.438866 12 H 3.440361 3.922665 3.498021 2.186462 1.090756 13 H 2.183984 3.395032 3.963226 3.469102 2.134250 14 H 4.871718 4.660833 3.485988 2.138254 2.696978 15 O 4.999604 4.366545 3.306354 3.036600 3.985507 16 H 4.921089 4.224738 2.777229 2.146288 3.452353 17 H 4.046984 2.704381 2.139859 3.487592 4.665733 18 O 6.004943 4.928839 4.042213 4.643538 5.859032 19 S 4.960447 4.072108 3.188386 3.553909 4.622056 6 7 8 9 10 6 C 0.000000 7 H 4.927446 0.000000 8 H 2.183051 5.562704 0.000000 9 H 3.442439 3.718072 2.492246 0.000000 10 C 4.222019 1.080633 4.574557 2.639735 0.000000 11 C 3.673217 2.713591 5.301558 4.657236 2.942638 12 H 2.130760 4.932888 4.305116 5.012316 4.659131 13 H 1.088310 6.010430 2.457999 4.305913 5.308139 14 H 4.039381 3.738494 5.930939 5.611566 4.023642 15 O 4.833342 3.144015 5.953050 4.949344 3.311267 16 H 4.603067 2.102006 6.005299 4.930423 2.706587 17 H 4.882177 1.795575 4.767456 2.440802 1.080586 18 O 6.420953 3.016469 6.808586 4.960536 3.227415 19 S 5.202741 2.827985 5.811430 4.352691 2.828578 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570670 2.494633 0.000000 14 H 1.081255 2.429164 4.759020 0.000000 15 O 2.726936 4.334798 5.712343 3.217230 0.000000 16 H 1.080861 3.713871 5.561711 1.799319 2.603346 17 H 4.023029 5.615004 5.940538 5.103871 4.060301 18 O 4.540027 6.502401 7.417345 5.341799 2.600934 19 S 3.568643 5.227976 6.154147 4.321523 1.413991 16 17 18 19 16 H 0.000000 17 H 3.729902 0.000000 18 O 3.965218 3.296420 0.000000 19 S 3.278525 3.237424 1.412857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719710 0.6274912 0.5572154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0343389587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 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) = -0.108837588263E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 -0.000091476 -0.000085789 -0.000230011 2 6 -0.000005178 0.000044894 0.000001366 3 6 0.000306890 0.000129610 0.000312203 4 6 0.000500983 0.000093302 0.000368875 5 6 0.000483618 -0.000066408 0.000244147 6 6 0.000160460 -0.000128801 -0.000059928 7 1 0.000044835 0.000030296 0.000052431 8 1 -0.000035559 -0.000005882 -0.000039618 9 1 -0.000015463 0.000009667 -0.000005855 10 6 0.000424729 0.000250938 0.000596510 11 6 0.000747441 0.000175690 0.000602622 12 1 0.000059028 -0.000013911 0.000033872 13 1 0.000008027 -0.000019873 -0.000014682 14 1 0.000081123 0.000006016 0.000068721 15 8 -0.001238523 0.000180119 -0.000717257 16 1 0.000063356 0.000022948 0.000056177 17 1 0.000028313 0.000024611 0.000058853 18 8 0.000009493 -0.000747630 -0.000197608 19 16 -0.001532098 0.000100202 -0.001130817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532098 RMS 0.000395677 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006099947 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.11673 # 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 2.749913 -1.163037 -0.493270 2 6 0 1.624284 -1.552862 0.136364 3 6 0 0.700079 -0.587578 0.755074 4 6 0 1.044963 0.852582 0.633849 5 6 0 2.288780 1.191955 -0.076239 6 6 0 3.091885 0.249172 -0.606096 7 1 0 -1.090166 -0.378996 1.921823 8 1 0 3.438953 -1.880532 -0.937464 9 1 0 1.358447 -2.605793 0.227458 10 6 0 -0.408317 -1.021453 1.383334 11 6 0 0.260844 1.831774 1.118228 12 1 0 2.526405 2.253524 -0.155791 13 1 0 4.011120 0.502057 -1.130983 14 1 0 0.487667 2.882982 1.006383 15 8 0 -1.663677 1.201146 -0.755244 16 1 0 -0.671268 1.659892 1.637708 17 1 0 -0.673126 -2.065613 1.468135 18 8 0 -3.234025 -0.793225 -0.182224 19 16 0 -2.106599 -0.140801 -0.728419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468063 1.472661 0.000000 4 C 2.870535 2.523740 1.485834 0.000000 5 C 2.435682 2.832097 2.526220 1.471896 0.000000 6 C 1.457398 2.439759 2.876399 2.468088 1.347059 7 H 4.603651 3.454571 2.147041 2.781086 4.228169 8 H 1.089442 2.133892 3.469560 3.958551 3.391870 9 H 2.130063 1.089785 2.187469 3.496253 3.921816 10 C 3.676425 2.443112 1.345920 2.487118 3.782044 11 C 4.214413 3.778728 2.485572 1.344724 2.438984 12 H 3.440456 3.922722 3.498143 2.186513 1.090744 13 H 2.184000 3.394973 3.963270 3.469234 2.134221 14 H 4.872062 4.661067 3.486124 2.138197 2.697341 15 O 5.013757 4.380663 3.326851 3.063952 4.010367 16 H 4.920820 4.224379 2.776825 2.145910 3.452312 17 H 4.047092 2.704556 2.139798 3.487654 4.665804 18 O 6.003418 4.927648 4.049444 4.656651 5.869714 19 S 4.968498 4.081820 3.205902 3.574203 4.639066 6 7 8 9 10 6 C 0.000000 7 H 4.926918 0.000000 8 H 2.183094 5.562648 0.000000 9 H 3.442447 3.718226 2.492298 0.000000 10 C 4.221816 1.080574 4.574451 2.639628 0.000000 11 C 3.673243 2.712655 5.301647 4.657274 2.942611 12 H 2.130720 4.932163 4.305133 5.012381 4.659074 13 H 1.088324 6.009908 2.457957 4.305898 5.307946 14 H 4.039678 3.737391 5.931247 5.611741 4.023617 15 O 4.852203 3.161084 5.963788 4.959004 3.330073 16 H 4.602837 2.100777 6.005000 4.929971 2.706189 17 H 4.882210 1.795670 4.767636 2.440976 1.080549 18 O 6.425216 3.032282 6.803033 4.954194 3.238469 19 S 5.214527 2.848448 5.815798 4.358490 2.849423 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570740 2.494597 0.000000 14 H 1.081202 2.429675 4.759397 0.000000 15 O 2.758871 4.361609 5.730028 3.249644 0.000000 16 H 1.080849 3.714048 5.561563 1.799347 2.630883 17 H 4.022978 5.615076 5.940581 5.103847 4.073857 18 O 4.560253 6.516589 7.420918 5.364539 2.602280 19 S 3.592484 5.246468 6.164561 4.345460 1.413408 16 17 18 19 16 H 0.000000 17 H 3.729363 0.000000 18 O 3.987187 3.301644 0.000000 19 S 3.301701 3.253397 1.412471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619782 0.6240821 0.5551164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6755847978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110731164078E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-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 -0.000083569 -0.000080334 -0.000204489 2 6 -0.000010560 0.000043907 -0.000001075 3 6 0.000282149 0.000123163 0.000283281 4 6 0.000467635 0.000088083 0.000339401 5 6 0.000452018 -0.000064717 0.000222404 6 6 0.000154028 -0.000123121 -0.000047747 7 1 0.000042061 0.000028263 0.000048905 8 1 -0.000032995 -0.000005291 -0.000035106 9 1 -0.000015274 0.000009700 -0.000005885 10 6 0.000385389 0.000238821 0.000536261 11 6 0.000700359 0.000163721 0.000554194 12 1 0.000055038 -0.000013613 0.000030622 13 1 0.000008158 -0.000018985 -0.000012416 14 1 0.000075564 0.000005589 0.000062015 15 8 -0.001175016 0.000171955 -0.000648383 16 1 0.000060418 0.000021693 0.000053299 17 1 0.000024715 0.000023502 0.000051971 18 8 0.000027823 -0.000696599 -0.000186033 19 16 -0.001417945 0.000084263 -0.001041220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417945 RMS 0.000366983 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006381642 at pt 95 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.38606 # 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 2.748479 -1.164540 -0.496799 2 6 0 1.624093 -1.552204 0.136276 3 6 0 0.704809 -0.585380 0.760080 4 6 0 1.053100 0.854214 0.639791 5 6 0 2.296603 1.191024 -0.072304 6 6 0 3.094831 0.246881 -0.607004 7 1 0 -1.081904 -0.372842 1.930794 8 1 0 3.433430 -1.883104 -0.945512 9 1 0 1.355258 -2.604494 0.226068 10 6 0 -0.401587 -1.017237 1.392784 11 6 0 0.273209 1.834657 1.128044 12 1 0 2.537878 2.251935 -0.149426 13 1 0 4.013471 0.497961 -1.133824 14 1 0 0.503492 2.885380 1.019217 15 8 0 -1.679261 1.203444 -0.763690 16 1 0 -0.658901 1.664208 1.647980 17 1 0 -0.668312 -2.060797 1.478553 18 8 0 -3.234179 -0.802834 -0.184381 19 16 0 -2.115616 -0.140057 -0.735387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870804 2.523967 1.486004 0.000000 5 C 2.435789 2.832150 2.526318 1.472012 0.000000 6 C 1.457469 2.439722 2.876418 2.468201 1.347024 7 H 4.603458 3.454506 2.146646 2.780396 4.227575 8 H 1.089420 2.133883 3.469654 3.958796 3.391920 9 H 2.130040 1.089794 2.187482 3.496446 3.921876 10 C 3.676294 2.443027 1.345707 2.487055 3.781948 11 C 4.214529 3.778799 2.485610 1.344578 2.439104 12 H 3.440541 3.922768 3.498243 2.186562 1.090732 13 H 2.184014 3.394916 3.963300 3.469355 2.134197 14 H 4.872383 4.661275 3.486238 2.138145 2.697686 15 O 5.028266 4.394962 3.347471 3.091524 4.035550 16 H 4.920582 4.224052 2.776458 2.145573 3.452287 17 H 4.047190 2.704717 2.139747 3.487703 4.665856 18 O 6.001719 4.926173 4.056467 4.669671 5.880270 19 S 4.976536 4.091379 3.223280 3.594503 4.656086 6 7 8 9 10 6 C 0.000000 7 H 4.926418 0.000000 8 H 2.183134 5.562577 0.000000 9 H 3.442451 3.718349 2.492349 0.000000 10 C 4.221621 1.080523 4.574353 2.639529 0.000000 11 C 3.673278 2.711787 5.301733 4.657301 2.942573 12 H 2.130684 4.931490 4.305150 5.012434 4.659008 13 H 1.088339 6.009412 2.457921 4.305884 5.307760 14 H 4.039964 3.736370 5.931537 5.611890 4.023573 15 O 4.871501 3.178326 5.974901 4.968734 3.348770 16 H 4.602637 2.099640 6.004731 4.929553 2.705824 17 H 4.882230 1.795764 4.767804 2.441139 1.080516 18 O 6.429376 3.048138 6.797301 4.947462 3.249153 19 S 5.226372 2.869019 5.820161 4.364036 2.869922 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570817 2.494562 0.000000 14 H 1.081153 2.430166 4.759759 0.000000 15 O 2.790918 4.388726 5.748209 3.282084 0.000000 16 H 1.080839 3.714228 5.561441 1.799378 2.658870 17 H 4.022918 5.615125 5.940610 5.103800 4.087167 18 O 4.580457 6.530657 7.424415 5.387184 2.603559 19 S 3.616401 5.264977 6.175073 4.369397 1.412870 16 17 18 19 16 H 0.000000 17 H 3.728867 0.000000 18 O 4.009476 3.306281 0.000000 19 S 3.325331 3.268862 1.412113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522013 0.6207021 0.5530074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3205887569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 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) = -0.112489170879E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 -0.000076227 -0.000075241 -0.000181588 2 6 -0.000014548 0.000042622 -0.000002363 3 6 0.000259716 0.000116517 0.000257877 4 6 0.000436234 0.000082957 0.000312683 5 6 0.000421593 -0.000062851 0.000201996 6 6 0.000146970 -0.000117501 -0.000038041 7 1 0.000039551 0.000026280 0.000045635 8 1 -0.000030565 -0.000004766 -0.000031079 9 1 -0.000014925 0.000009679 -0.000005767 10 6 0.000351068 0.000226417 0.000484361 11 6 0.000656540 0.000151930 0.000511078 12 1 0.000051194 -0.000013229 0.000027564 13 1 0.000008105 -0.000018099 -0.000010564 14 1 0.000070460 0.000005097 0.000056203 15 8 -0.001114222 0.000163704 -0.000587088 16 1 0.000057592 0.000020395 0.000050427 17 1 0.000021711 0.000022400 0.000046164 18 8 0.000044773 -0.000648538 -0.000175380 19 16 -0.001315019 0.000072227 -0.000962119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315019 RMS 0.000340985 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006707587 at pt 95 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.65539 # 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 2.747072 -1.166060 -0.500171 2 6 0 1.623826 -1.551521 0.136167 3 6 0 0.709501 -0.583141 0.764993 4 6 0 1.061279 0.855840 0.645673 5 6 0 2.304443 1.190050 -0.068457 6 6 0 3.097847 0.244533 -0.607809 7 1 0 -1.073578 -0.366672 1.939848 8 1 0 3.427962 -1.885708 -0.953254 9 1 0 1.351918 -2.603144 0.224618 10 6 0 -0.394988 -1.012950 1.401999 11 6 0 0.285656 1.837555 1.137798 12 1 0 2.549355 2.250282 -0.143264 13 1 0 4.015941 0.493774 -1.136480 14 1 0 0.519353 2.887764 1.031772 15 8 0 -1.695135 1.205833 -0.771924 16 1 0 -0.646272 1.668598 1.658529 17 1 0 -0.663749 -2.055892 1.488542 18 8 0 -3.234122 -0.812505 -0.186539 19 16 0 -2.124595 -0.139340 -0.742343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468224 1.472810 0.000000 4 C 2.871052 2.524171 1.486154 0.000000 5 C 2.435889 2.832194 2.526398 1.472119 0.000000 6 C 1.457533 2.439682 2.876426 2.468304 1.346994 7 H 4.603268 3.454434 2.146279 2.779756 4.227020 8 H 1.089398 2.133876 3.469738 3.959021 3.391969 9 H 2.130020 1.089803 2.187492 3.496618 3.921928 10 C 3.676172 2.442949 1.345515 2.486991 3.781849 11 C 4.214643 3.778862 2.485639 1.344449 2.439225 12 H 3.440620 3.922804 3.498325 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.872686 4.661460 3.486331 2.138099 2.698015 15 O 5.043108 4.409437 3.368207 3.119278 4.061002 16 H 4.920372 4.223754 2.776123 2.145271 3.452276 17 H 4.047281 2.704867 2.139705 3.487741 4.665893 18 O 5.999837 4.924423 4.063272 4.682566 5.890660 19 S 4.984570 4.100816 3.240543 3.614798 4.673091 6 7 8 9 10 6 C 0.000000 7 H 4.925943 0.000000 8 H 2.183171 5.562497 0.000000 9 H 3.442451 3.718448 2.492399 0.000000 10 C 4.221433 1.080481 4.574262 2.639437 0.000000 11 C 3.673321 2.710981 5.301819 4.657320 2.942526 12 H 2.130651 4.930867 4.305165 5.012478 4.658935 13 H 1.088352 6.008941 2.457891 4.305869 5.307579 14 H 4.040239 3.735423 5.931810 5.612017 4.023512 15 O 4.891187 3.195749 5.986371 4.978548 3.367391 16 H 4.602465 2.098584 6.004489 4.929163 2.705485 17 H 4.882239 1.795857 4.767959 2.441292 1.080487 18 O 6.433399 3.064023 6.791390 4.940365 3.259495 19 S 5.238259 2.889717 5.824532 4.369381 2.890145 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570900 2.494529 0.000000 14 H 1.081107 2.430638 4.760109 0.000000 15 O 2.823056 4.416082 5.766830 3.314539 0.000000 16 H 1.080832 3.714411 5.561342 1.799408 2.687261 17 H 4.022851 5.615155 5.940627 5.103734 4.100283 18 O 4.600600 6.544550 7.427797 5.409699 2.604773 19 S 3.640378 5.283464 6.185658 4.393325 1.412374 16 17 18 19 16 H 0.000000 17 H 3.728409 0.000000 18 O 4.032011 3.310396 0.000000 19 S 3.349368 3.283914 1.411779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426217 0.6173525 0.5508917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9694115478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114123661428E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 -0.000069594 -0.000070495 -0.000161262 2 6 -0.000017197 0.000041067 -0.000002517 3 6 0.000239556 0.000109698 0.000235835 4 6 0.000406724 0.000077848 0.000288519 5 6 0.000392497 -0.000060909 0.000183063 6 6 0.000139293 -0.000111893 -0.000030582 7 1 0.000037276 0.000024355 0.000042626 8 1 -0.000028315 -0.000004286 -0.000027518 9 1 -0.000014428 0.000009595 -0.000005494 10 6 0.000321184 0.000213805 0.000439759 11 6 0.000615298 0.000140377 0.000472069 12 1 0.000047522 -0.000012790 0.000024737 13 1 0.000007875 -0.000017212 -0.000009084 14 1 0.000065707 0.000004575 0.000051073 15 8 -0.001055831 0.000155551 -0.000531966 16 1 0.000054829 0.000019077 0.000047527 17 1 0.000019219 0.000021296 0.000041274 18 8 0.000060490 -0.000603135 -0.000165755 19 16 -0.001222105 0.000063476 -0.000892304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222105 RMS 0.000317337 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007088394 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.92472 # 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 2.745692 -1.167595 -0.503392 2 6 0 1.623497 -1.550818 0.136059 3 6 0 0.714161 -0.580874 0.769832 4 6 0 1.069486 0.857452 0.651495 5 6 0 2.312277 1.189037 -0.064707 6 6 0 3.100912 0.242133 -0.608535 7 1 0 -1.065185 -0.360504 1.948993 8 1 0 3.422553 -1.888340 -0.960701 9 1 0 1.348463 -2.601752 0.223147 10 6 0 -0.388497 -1.008612 1.411024 11 6 0 0.298164 1.840454 1.147487 12 1 0 2.560801 2.248568 -0.137318 13 1 0 4.018496 0.489507 -1.138995 14 1 0 0.535228 2.890123 1.044063 15 8 0 -1.711272 1.208310 -0.779947 16 1 0 -0.633422 1.673036 1.669313 17 1 0 -0.659394 -2.050924 1.498175 18 8 0 -3.233841 -0.822224 -0.188698 19 16 0 -2.133541 -0.138633 -0.749306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871280 2.524355 1.486285 0.000000 5 C 2.435982 2.832231 2.526463 1.472217 0.000000 6 C 1.457591 2.439642 2.876425 2.468397 1.346968 7 H 4.603084 3.454358 2.145939 2.779162 4.226501 8 H 1.089378 2.133871 3.469813 3.959227 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921973 10 C 3.676058 2.442876 1.345340 2.486924 3.781748 11 C 4.214755 3.778918 2.485660 1.344336 2.439346 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394806 3.963327 3.469567 2.134155 14 H 4.872971 4.661626 3.486408 2.138058 2.698326 15 O 5.058255 4.424087 3.389059 3.147180 4.086672 16 H 4.920187 4.223480 2.775816 2.145000 3.452277 17 H 4.047364 2.705007 2.139670 3.487771 4.665917 18 O 5.997761 4.922403 4.069859 4.695303 5.900845 19 S 4.992611 4.110167 3.257724 3.635082 4.690062 6 7 8 9 10 6 C 0.000000 7 H 4.925494 0.000000 8 H 2.183206 5.562409 0.000000 9 H 3.442449 3.718526 2.492449 0.000000 10 C 4.221251 1.080445 4.574178 2.639352 0.000000 11 C 3.673369 2.710230 5.301902 4.657330 2.942470 12 H 2.130620 4.930286 4.305180 5.012514 4.658856 13 H 1.088366 6.008494 2.457864 4.305855 5.307404 14 H 4.040503 3.734541 5.932068 5.612124 4.023439 15 O 4.911212 3.213365 5.998173 4.988462 3.385975 16 H 4.602317 2.097599 6.004274 4.928800 2.705168 17 H 4.882238 1.795947 4.768103 2.441434 1.080461 18 O 6.437253 3.079932 6.785291 4.932935 3.269531 19 S 5.250172 2.910572 5.828924 4.374583 2.910167 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570987 2.494498 0.000000 14 H 1.081064 2.431091 4.760446 0.000000 15 O 2.855247 4.443615 5.785830 3.346979 0.000000 16 H 1.080825 3.714595 5.561265 1.799439 2.715990 17 H 4.022776 5.615169 5.940632 5.103654 4.113258 18 O 4.620639 6.558223 7.431022 5.432044 2.605928 19 S 3.664396 5.301897 6.196287 4.417224 1.411916 16 17 18 19 16 H 0.000000 17 H 3.727981 0.000000 18 O 4.054714 3.314064 0.000000 19 S 3.373755 3.298657 1.411467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332191 0.6140345 0.5487728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6220806569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115645033597E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 -0.000063715 -0.000066066 -0.000143365 2 6 -0.000018626 0.000039266 -0.000001642 3 6 0.000221525 0.000102722 0.000216860 4 6 0.000379026 0.000072724 0.000266632 5 6 0.000364797 -0.000058955 0.000165626 6 6 0.000131074 -0.000106298 -0.000025059 7 1 0.000035220 0.000022485 0.000039889 8 1 -0.000026259 -0.000003834 -0.000024386 9 1 -0.000013800 0.000009444 -0.000005080 10 6 0.000295267 0.000201055 0.000401566 11 6 0.000576102 0.000129130 0.000436199 12 1 0.000044036 -0.000012323 0.000022150 13 1 0.000007491 -0.000016324 -0.000007924 14 1 0.000061224 0.000004049 0.000046464 15 8 -0.000999627 0.000147600 -0.000481831 16 1 0.000052091 0.000017755 0.000044586 17 1 0.000017174 0.000020182 0.000037178 18 8 0.000075071 -0.000560143 -0.000157216 19 16 -0.001138069 0.000057532 -0.000830646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138069 RMS 0.000295732 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 42 Maximum DWI gradient std dev = 0.007542965 at pt 95 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 6.19406 # 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 2.744336 -1.169144 -0.506472 2 6 0 1.623124 -1.550104 0.135972 3 6 0 0.718798 -0.578593 0.774622 4 6 0 1.077709 0.859042 0.657262 5 6 0 2.320085 1.187984 -0.061058 6 6 0 3.104005 0.239688 -0.609205 7 1 0 -1.056716 -0.354356 1.958248 8 1 0 3.417201 -1.890992 -0.967874 9 1 0 1.344929 -2.600326 0.221696 10 6 0 -0.382082 -1.004246 1.419908 11 6 0 0.310708 1.843338 1.157100 12 1 0 2.572189 2.246797 -0.131596 13 1 0 4.021098 0.485175 -1.141412 14 1 0 0.551087 2.892446 1.056090 15 8 0 -1.727647 1.210876 -0.787748 16 1 0 -0.620394 1.677495 1.680279 17 1 0 -0.655199 -2.045916 1.507531 18 8 0 -3.233324 -0.831978 -0.190862 19 16 0 -2.142464 -0.137919 -0.756299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468352 1.472928 0.000000 4 C 2.871492 2.524521 1.486399 0.000000 5 C 2.436070 2.832262 2.526515 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 4.602904 3.454280 2.145624 2.778610 4.226015 8 H 1.089358 2.133867 3.469879 3.959416 3.392060 9 H 2.129989 1.089820 2.187504 3.496906 3.922012 10 C 3.675952 2.442808 1.345181 2.486857 3.781646 11 C 4.214863 3.778967 2.485674 1.344235 2.439466 12 H 3.440759 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963328 3.469660 2.134138 14 H 4.873239 4.661774 3.486468 2.138020 2.698623 15 O 5.073681 4.438912 3.410028 3.175195 4.112510 16 H 4.920025 4.223228 2.775532 2.144757 3.452288 17 H 4.047441 2.705136 2.139640 3.487794 4.665929 18 O 5.995475 4.920124 4.076229 4.707853 5.910792 19 S 5.000666 4.119475 3.274865 3.655353 4.706987 6 7 8 9 10 6 C 0.000000 7 H 4.925068 0.000000 8 H 2.183239 5.562317 0.000000 9 H 3.442445 3.718588 2.492497 0.000000 10 C 4.221075 1.080415 4.574098 2.639272 0.000000 11 C 3.673422 2.709529 5.301984 4.657333 2.942407 12 H 2.130592 4.929746 4.305194 5.012543 4.658772 13 H 1.088379 6.008069 2.457840 4.305840 5.307233 14 H 4.040757 3.733718 5.932311 5.612214 4.023354 15 O 4.931525 3.231190 6.010281 4.998496 3.404563 16 H 4.602192 2.096679 6.004080 4.928459 2.704869 17 H 4.882229 1.796033 4.768235 2.441568 1.080438 18 O 6.440902 3.095871 6.778993 4.925207 3.279304 19 S 5.262096 2.931631 5.833344 4.379708 2.930075 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571078 2.494469 0.000000 14 H 1.081024 2.431525 4.760771 0.000000 15 O 2.887444 4.471270 5.805151 3.379356 0.000000 16 H 1.080820 3.714779 5.561206 1.799469 2.744977 17 H 4.022695 5.615171 5.940628 5.103562 4.126153 18 O 4.640526 6.571632 7.434049 5.454172 2.607027 19 S 3.688431 5.320252 6.206936 4.441068 1.411492 16 17 18 19 16 H 0.000000 17 H 3.727578 0.000000 18 O 4.077502 3.317365 0.000000 19 S 3.398431 3.313206 1.411174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239725 0.6107487 0.5466535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2785899142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117062298207E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 -0.000058552 -0.000061950 -0.000127649 2 6 -0.000019011 0.000037252 0.000000063 3 6 0.000205460 0.000095606 0.000200650 4 6 0.000353005 0.000067550 0.000246676 5 6 0.000338528 -0.000057045 0.000149649 6 6 0.000122455 -0.000100710 -0.000021137 7 1 0.000033366 0.000020669 0.000037417 8 1 -0.000024401 -0.000003402 -0.000021642 9 1 -0.000013068 0.000009223 -0.000004553 10 6 0.000272908 0.000188229 0.000369012 11 6 0.000538562 0.000118271 0.000402734 12 1 0.000040741 -0.000011843 0.000019802 13 1 0.000006983 -0.000015436 -0.000007029 14 1 0.000056960 0.000003545 0.000042255 15 8 -0.000945450 0.000139993 -0.000435728 16 1 0.000049349 0.000016446 0.000041606 17 1 0.000015526 0.000019058 0.000033771 18 8 0.000088645 -0.000519350 -0.000149819 19 16 -0.001062005 0.000053894 -0.000776079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062005 RMS 0.000275921 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008075941 at pt 95 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 6.46339 # 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 2.743001 -1.170707 -0.509422 2 6 0 1.622726 -1.549388 0.135928 3 6 0 0.723426 -0.576312 0.779391 4 6 0 1.085937 0.860600 0.662977 5 6 0 2.327852 1.186892 -0.057515 6 6 0 3.107103 0.237202 -0.609840 7 1 0 -1.048156 -0.348251 1.967639 8 1 0 3.411899 -1.893659 -0.974798 9 1 0 1.341352 -2.598880 0.220306 10 6 0 -0.375713 -0.999875 1.428706 11 6 0 0.323258 1.846193 1.166618 12 1 0 2.583494 2.244972 -0.126098 13 1 0 4.023714 0.480790 -1.143772 14 1 0 0.566892 2.894723 1.067838 15 8 0 -1.744234 1.213531 -0.795314 16 1 0 -0.607240 1.681951 1.691364 17 1 0 -0.651109 -2.040893 1.516691 18 8 0 -3.232558 -0.841754 -0.193039 19 16 0 -2.151373 -0.137178 -0.763344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468406 1.472977 0.000000 4 C 2.871687 2.524671 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468562 1.346924 7 H 4.602731 3.454201 2.145332 2.778096 4.225559 8 H 1.089339 2.133864 3.469938 3.959589 3.392103 9 H 2.129977 1.089828 2.187507 3.497027 3.922046 10 C 3.675853 2.442743 1.345035 2.486790 3.781543 11 C 4.214968 3.779009 2.485682 1.344146 2.439586 12 H 3.440820 3.922869 3.498487 2.186733 1.090683 13 H 2.184048 3.394701 3.963322 3.469745 2.134123 14 H 4.873491 4.661905 3.486516 2.137984 2.698904 15 O 5.089362 4.453914 3.431120 3.203287 4.138472 16 H 4.919881 4.222994 2.775269 2.144539 3.452307 17 H 4.047510 2.705256 2.139615 3.487809 4.665933 18 O 5.992963 4.917596 4.082387 4.720188 5.920468 19 S 5.008747 4.128783 3.292011 3.675613 4.723856 6 7 8 9 10 6 C 0.000000 7 H 4.924666 0.000000 8 H 2.183269 5.562222 0.000000 9 H 3.442438 3.718636 2.492544 0.000000 10 C 4.220904 1.080390 4.574023 2.639196 0.000000 11 C 3.673479 2.708874 5.302062 4.657327 2.942338 12 H 2.130566 4.929242 4.305208 5.012566 4.658685 13 H 1.088391 6.007666 2.457819 4.305827 5.307067 14 H 4.041001 3.732949 5.932539 5.612288 4.023260 15 O 4.952079 3.249246 6.022670 5.008673 3.423198 16 H 4.602084 2.095819 6.003906 4.928137 2.704585 17 H 4.882213 1.796117 4.768357 2.441693 1.080418 18 O 6.444313 3.111862 6.772478 4.917214 3.288864 19 S 5.274020 2.952949 5.837802 4.384823 2.949966 11 12 13 14 15 11 C 0.000000 12 H 2.634161 0.000000 13 H 4.571171 2.494441 0.000000 14 H 1.080986 2.431942 4.761083 0.000000 15 O 2.919583 4.498994 5.824737 3.411605 0.000000 16 H 1.080815 3.714962 5.561162 1.799497 2.774120 17 H 4.022609 5.615162 5.940616 5.103460 4.139029 18 O 4.660210 6.584741 7.436834 5.476029 2.608072 19 S 3.712453 5.338509 6.217580 4.464820 1.411098 16 17 18 19 16 H 0.000000 17 H 3.727197 0.000000 18 O 4.100287 3.320389 0.000000 19 S 3.423327 3.327684 1.410900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148608 0.6074952 0.5445366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9389050524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118383356634E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054027 -0.000058128 -0.000113868 2 6 -0.000018533 0.000035048 0.000002384 3 6 0.000191156 0.000088363 0.000186853 4 6 0.000328549 0.000062338 0.000228353 5 6 0.000313679 -0.000055208 0.000135034 6 6 0.000113612 -0.000095174 -0.000018459 7 1 0.000031718 0.000018910 0.000035222 8 1 -0.000022729 -0.000002983 -0.000019237 9 1 -0.000012260 0.000008938 -0.000003945 10 6 0.000253763 0.000175391 0.000341415 11 6 0.000502415 0.000107879 0.000371141 12 1 0.000037634 -0.000011362 0.000017680 13 1 0.000006384 -0.000014552 -0.000006343 14 1 0.000052873 0.000003079 0.000038357 15 8 -0.000893255 0.000132829 -0.000392930 16 1 0.000046591 0.000015165 0.000038603 17 1 0.000014224 0.000017919 0.000030965 18 8 0.000101284 -0.000480602 -0.000143579 19 16 -0.000993078 0.000052152 -0.000727647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993078 RMS 0.000257700 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008700348 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 6.73272 # 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 2.741681 -1.172282 -0.512252 2 6 0 1.622319 -1.548676 0.135949 3 6 0 0.728056 -0.574048 0.784165 4 6 0 1.094158 0.862117 0.668641 5 6 0 2.335562 1.185761 -0.054077 6 6 0 3.110187 0.234681 -0.610460 7 1 0 -1.039482 -0.342212 1.977204 8 1 0 3.406642 -1.896335 -0.981500 9 1 0 1.337765 -2.597425 0.219013 10 6 0 -0.369350 -0.995523 1.437478 11 6 0 0.335780 1.849006 1.176015 12 1 0 2.594694 2.243096 -0.120822 13 1 0 4.026313 0.476362 -1.146112 14 1 0 0.582600 2.896944 1.079281 15 8 0 -1.761012 1.216281 -0.802626 16 1 0 -0.594013 1.686382 1.702501 17 1 0 -0.647067 -2.035882 1.525743 18 8 0 -3.231529 -0.851542 -0.195237 19 16 0 -2.160277 -0.136390 -0.770466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468454 1.473021 0.000000 4 C 2.871868 2.524805 1.486588 0.000000 5 C 2.436231 2.832308 2.526589 1.472465 0.000000 6 C 1.457734 2.439517 2.876381 2.468633 1.346907 7 H 4.602565 3.454122 2.145060 2.777618 4.225131 8 H 1.089320 2.133862 3.469991 3.959748 3.392144 9 H 2.129967 1.089837 2.187509 3.497133 3.922075 10 C 3.675759 2.442683 1.344901 2.486723 3.781440 11 C 4.215067 3.779043 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963311 3.469823 2.134110 14 H 4.873727 4.662020 3.486551 2.137952 2.699171 15 O 5.105272 4.469098 3.452339 3.231417 4.164514 16 H 4.919751 4.222773 2.775023 2.144341 3.452333 17 H 4.047573 2.705367 2.139594 3.487820 4.665929 18 O 5.990210 4.914827 4.088343 4.732281 5.929843 19 S 5.016866 4.138137 3.309214 3.695862 4.740661 6 7 8 9 10 6 C 0.000000 7 H 4.924283 0.000000 8 H 2.183298 5.562126 0.000000 9 H 3.442431 3.718672 2.492591 0.000000 10 C 4.220738 1.080369 4.573951 2.639126 0.000000 11 C 3.673537 2.708263 5.302136 4.657314 2.942265 12 H 2.130542 4.928769 4.305220 5.012584 4.658595 13 H 1.088403 6.007283 2.457801 4.305813 5.306905 14 H 4.041233 3.732231 5.932753 5.612346 4.023160 15 O 4.972831 3.267561 6.035315 5.019016 3.441927 16 H 4.601991 2.095018 6.003746 4.927830 2.704316 17 H 4.882190 1.796197 4.768469 2.441809 1.080400 18 O 6.447453 3.127936 6.765731 4.908988 3.298266 19 S 5.285933 2.974598 5.842305 4.389996 2.969940 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571265 2.494415 0.000000 14 H 1.080949 2.432341 4.761381 0.000000 15 O 2.951593 4.526741 5.844536 3.443649 0.000000 16 H 1.080810 3.715143 5.561130 1.799523 2.803309 17 H 4.022519 5.615144 5.940595 5.103350 4.151956 18 O 4.679636 6.597514 7.439339 5.497556 2.609067 19 S 3.736428 5.356654 6.228201 4.488436 1.410732 16 17 18 19 16 H 0.000000 17 H 3.726836 0.000000 18 O 4.122979 3.323233 0.000000 19 S 3.448369 3.342223 1.410642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7058635 0.6042744 0.5424242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6029691384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119615267302E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050052 -0.000054599 -0.000101782 2 6 -0.000017374 0.000032682 0.000005134 3 6 0.000178415 0.000081036 0.000175125 4 6 0.000305551 0.000057083 0.000211400 5 6 0.000290237 -0.000053463 0.000121692 6 6 0.000104728 -0.000089724 -0.000016724 7 1 0.000030258 0.000017209 0.000033285 8 1 -0.000021227 -0.000002577 -0.000017123 9 1 -0.000011403 0.000008596 -0.000003285 10 6 0.000237548 0.000162608 0.000318190 11 6 0.000467490 0.000098018 0.000341042 12 1 0.000034712 -0.000010887 0.000015770 13 1 0.000005731 -0.000013680 -0.000005814 14 1 0.000048946 0.000002664 0.000034716 15 8 -0.000843053 0.000126165 -0.000352922 16 1 0.000043811 0.000013930 0.000035596 17 1 0.000013234 0.000016764 0.000028682 18 8 0.000113082 -0.000443803 -0.000138500 19 16 -0.000930635 0.000051979 -0.000684483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930635 RMS 0.000240913 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009423864 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.00205 # 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 2.740375 -1.173872 -0.514972 2 6 0 1.621920 -1.547981 0.136054 3 6 0 0.732705 -0.571815 0.788973 4 6 0 1.102358 0.863584 0.674253 5 6 0 2.343200 1.184588 -0.050747 6 6 0 3.113240 0.232129 -0.611083 7 1 0 -1.030666 -0.336264 1.986986 8 1 0 3.401423 -1.899017 -0.988004 9 1 0 1.334202 -2.595974 0.217851 10 6 0 -0.362954 -0.991217 1.446286 11 6 0 0.348237 1.851765 1.185257 12 1 0 2.605770 2.241170 -0.115763 13 1 0 4.028869 0.471904 -1.148462 14 1 0 0.598160 2.899101 1.090380 15 8 0 -1.777959 1.219130 -0.809657 16 1 0 -0.580772 1.690768 1.713613 17 1 0 -0.643010 -2.030912 1.534780 18 8 0 -3.230223 -0.861332 -0.197470 19 16 0 -2.169191 -0.135535 -0.777688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872034 2.524925 1.486666 0.000000 5 C 2.436305 2.832326 2.526614 1.472535 0.000000 6 C 1.457774 2.439475 2.876357 2.468698 1.346891 7 H 4.602405 3.454044 2.144807 2.777174 4.224727 8 H 1.089302 2.133861 3.470038 3.959894 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442626 1.344778 2.486657 3.781337 11 C 4.215161 3.779070 2.485679 1.343996 2.439817 12 H 3.440930 3.922886 3.498544 2.186805 1.090659 13 H 2.184057 3.394601 3.963294 3.469895 2.134098 14 H 4.873946 4.662120 3.486576 2.137922 2.699425 15 O 5.121390 4.484468 3.473692 3.259544 4.190596 16 H 4.919632 4.222564 2.774791 2.144162 3.452362 17 H 4.047628 2.705470 2.139575 3.487825 4.665917 18 O 5.987197 4.911825 4.094105 4.744102 5.938886 19 S 5.025037 4.147583 3.326525 3.716101 4.757399 6 7 8 9 10 6 C 0.000000 7 H 4.923920 0.000000 8 H 2.183324 5.562030 0.000000 9 H 3.442423 3.718700 2.492636 0.000000 10 C 4.220577 1.080351 4.573883 2.639060 0.000000 11 C 3.673595 2.707696 5.302205 4.657294 2.942189 12 H 2.130520 4.928325 4.305231 5.012598 4.658503 13 H 1.088414 6.006918 2.457784 4.305800 5.306746 14 H 4.041453 3.731563 5.932951 5.612389 4.023057 15 O 4.993739 3.286170 6.048194 5.029547 3.460802 16 H 4.601909 2.094277 6.003597 4.927534 2.704062 17 H 4.882161 1.796273 4.768571 2.441918 1.080383 18 O 6.450292 3.144138 6.758733 4.900557 3.307573 19 S 5.297831 2.996657 5.846866 4.395295 2.990107 11 12 13 14 15 11 C 0.000000 12 H 2.634529 0.000000 13 H 4.571358 2.494390 0.000000 14 H 1.080914 2.432725 4.761666 0.000000 15 O 2.983391 4.554463 5.864502 3.475397 0.000000 16 H 1.080805 3.715321 5.561106 1.799547 2.832418 17 H 4.022427 5.615118 5.940566 5.103236 4.165005 18 O 4.698746 6.609918 7.441527 5.518690 2.610013 19 S 3.760314 5.374674 6.238782 4.511865 1.410391 16 17 18 19 16 H 0.000000 17 H 3.726494 0.000000 18 O 4.145485 3.326001 0.000000 19 S 3.473477 3.356962 1.410399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6969611 0.6010862 0.5403183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2707153528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120764484721E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 -0.000046531 -0.000051355 -0.000091153 2 6 -0.000015700 0.000030190 0.000008125 3 6 0.000167054 0.000073651 0.000165178 4 6 0.000283923 0.000051810 0.000195584 5 6 0.000268179 -0.000051819 0.000109514 6 6 0.000095990 -0.000084420 -0.000015637 7 1 0.000028994 0.000015566 0.000031604 8 1 -0.000019877 -0.000002184 -0.000015265 9 1 -0.000010524 0.000008207 -0.000002607 10 6 0.000223994 0.000149963 0.000298789 11 6 0.000433711 0.000088748 0.000312227 12 1 0.000031971 -0.000010423 0.000014048 13 1 0.000005050 -0.000012827 -0.000005399 14 1 0.000045162 0.000002312 0.000031282 15 8 -0.000794935 0.000120049 -0.000315377 16 1 0.000041020 0.000012752 0.000032619 17 1 0.000012516 0.000015593 0.000026856 18 8 0.000124125 -0.000408869 -0.000134567 19 16 -0.000874119 0.000053056 -0.000645823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874119 RMS 0.000225445 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010259884 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.27138 # 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 2.739080 -1.175475 -0.517593 2 6 0 1.621546 -1.547311 0.136258 3 6 0 0.737387 -0.569631 0.793841 4 6 0 1.110524 0.864991 0.679808 5 6 0 2.350753 1.183372 -0.047525 6 6 0 3.116247 0.229549 -0.611722 7 1 0 -1.021671 -0.330434 1.997039 8 1 0 3.396238 -1.901699 -0.994334 9 1 0 1.330694 -2.594540 0.216847 10 6 0 -0.356481 -0.986982 1.455195 11 6 0 0.360588 1.854458 1.194304 12 1 0 2.616702 2.239195 -0.110920 13 1 0 4.031359 0.467425 -1.150845 14 1 0 0.613516 2.901187 1.101088 15 8 0 -1.795053 1.222088 -0.816379 16 1 0 -0.567578 1.695091 1.724623 17 1 0 -0.638869 -2.026013 1.543896 18 8 0 -3.228627 -0.871115 -0.199753 19 16 0 -2.178124 -0.134592 -0.785032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473096 0.000000 4 C 2.872188 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526632 1.472599 0.000000 6 C 1.457810 2.439434 2.876330 2.468757 1.346877 7 H 4.602251 3.453968 2.144571 2.776760 4.224346 8 H 1.089284 2.133860 3.470081 3.960027 3.392220 9 H 2.129953 1.089853 2.187508 3.497308 3.922121 10 C 3.675585 2.442572 1.344663 2.486591 3.781233 11 C 4.215248 3.779089 2.485671 1.343933 2.439929 12 H 3.440979 3.922889 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963274 3.469960 2.134088 14 H 4.874148 4.662205 3.486592 2.137894 2.699665 15 O 5.137699 4.500027 3.495185 3.287625 4.216675 16 H 4.919520 4.222362 2.774573 2.144000 3.452394 17 H 4.047677 2.705565 2.139559 3.487826 4.665899 18 O 5.983910 4.908597 4.099681 4.755620 5.947569 19 S 5.033275 4.157168 3.343995 3.736326 4.774063 6 7 8 9 10 6 C 0.000000 7 H 4.923575 0.000000 8 H 2.183348 5.561934 0.000000 9 H 3.442414 3.718720 2.492681 0.000000 10 C 4.220420 1.080336 4.573817 2.638998 0.000000 11 C 3.673652 2.707172 5.302266 4.657265 2.942115 12 H 2.130499 4.927905 4.305242 5.012609 4.658407 13 H 1.088424 6.006568 2.457768 4.305787 5.306589 14 H 4.041662 3.730944 5.933131 5.612418 4.022952 15 O 5.014768 3.305113 6.061289 5.040288 3.479875 16 H 4.601836 2.093601 6.003455 4.927247 2.703825 17 H 4.882126 1.796347 4.768664 2.442020 1.080368 18 O 6.452799 3.160520 6.751466 4.891948 3.316851 19 S 5.309709 3.019215 5.851494 4.400785 3.010577 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571448 2.494367 0.000000 14 H 1.080880 2.433095 4.761937 0.000000 15 O 3.014884 4.582114 5.884595 3.506745 0.000000 16 H 1.080800 3.715496 5.561088 1.799568 2.861314 17 H 4.022336 5.615083 5.940529 5.103121 4.178256 18 O 4.717479 6.621918 7.443363 5.539360 2.610912 19 S 3.784065 5.392555 6.249314 4.535047 1.410073 16 17 18 19 16 H 0.000000 17 H 3.726172 0.000000 18 O 4.167712 3.328805 0.000000 19 S 3.498567 3.372045 1.410169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881356 0.5979307 0.5382208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9420779075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 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) = -0.121837057615E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043386 -0.000048398 -0.000081783 2 6 -0.000013662 0.000027604 0.000011210 3 6 0.000156898 0.000066255 0.000156757 4 6 0.000263615 0.000046546 0.000180759 5 6 0.000247489 -0.000050274 0.000098427 6 6 0.000087537 -0.000079315 -0.000015004 7 1 0.000027917 0.000013983 0.000030155 8 1 -0.000018663 -0.000001807 -0.000013624 9 1 -0.000009642 0.000007779 -0.000001935 10 6 0.000212860 0.000137545 0.000282728 11 6 0.000401064 0.000080109 0.000284563 12 1 0.000029406 -0.000009968 0.000012503 13 1 0.000004374 -0.000012000 -0.000005061 14 1 0.000041523 0.000002028 0.000028036 15 8 -0.000749036 0.000114496 -0.000280120 16 1 0.000038229 0.000011640 0.000029704 17 1 0.000012040 0.000014410 0.000025424 18 8 0.000134484 -0.000375756 -0.000131750 19 16 -0.000823047 0.000055123 -0.000610990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823047 RMS 0.000211214 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011216494 at pt 95 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.54071 # 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 2.737795 -1.177095 -0.520121 2 6 0 1.621211 -1.546678 0.136576 3 6 0 0.742116 -0.567512 0.798794 4 6 0 1.118640 0.866328 0.685299 5 6 0 2.358205 1.182112 -0.044413 6 6 0 3.119196 0.226945 -0.612387 7 1 0 -1.012459 -0.324752 2.007420 8 1 0 3.391081 -1.904379 -1.000511 9 1 0 1.327266 -2.593138 0.216024 10 6 0 -0.349886 -0.982847 1.464272 11 6 0 0.372786 1.857075 1.203109 12 1 0 2.627471 2.237172 -0.106288 13 1 0 4.033764 0.462935 -1.153276 14 1 0 0.628607 2.903195 1.111347 15 8 0 -1.812275 1.225164 -0.822762 16 1 0 -0.554495 1.699334 1.735449 17 1 0 -0.634576 -2.021216 1.553186 18 8 0 -3.226726 -0.880881 -0.202101 19 16 0 -2.187089 -0.133537 -0.792519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473128 0.000000 4 C 2.872329 2.525128 1.486792 0.000000 5 C 2.436441 2.832351 2.526644 1.472658 0.000000 6 C 1.457843 2.439393 2.876300 2.468809 1.346865 7 H 4.602103 3.453893 2.144351 2.776375 4.223983 8 H 1.089266 2.133860 3.470119 3.960147 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442521 1.344557 2.486527 3.781129 11 C 4.215326 3.779099 2.485659 1.343877 2.440036 12 H 3.441024 3.922889 3.498570 2.186869 1.090634 13 H 2.184060 3.394506 3.963249 3.470019 2.134078 14 H 4.874333 4.662275 3.486601 2.137868 2.699892 15 O 5.154180 4.515779 3.516823 3.315611 4.242710 16 H 4.919411 4.222166 2.774367 2.143851 3.452427 17 H 4.047719 2.705651 2.139543 3.487823 4.665874 18 O 5.980333 4.905149 4.105082 4.766805 5.955860 19 S 5.041597 4.166934 3.361674 3.756531 4.790647 6 7 8 9 10 6 C 0.000000 7 H 4.923243 0.000000 8 H 2.183370 5.561838 0.000000 9 H 3.442404 3.718735 2.492725 0.000000 10 C 4.220265 1.080324 4.573753 2.638940 0.000000 11 C 3.673706 2.706693 5.302319 4.657227 2.942043 12 H 2.130479 4.927505 4.305251 5.012616 4.658309 13 H 1.088433 6.006231 2.457754 4.305775 5.306433 14 H 4.041857 3.730373 5.933295 5.612433 4.022850 15 O 5.035881 3.324435 6.074582 5.051259 3.499202 16 H 4.601768 2.092994 6.003316 4.926966 2.703607 17 H 4.882083 1.796417 4.768746 2.442115 1.080354 18 O 6.454947 3.177143 6.743914 4.883185 3.326169 19 S 5.321565 3.042363 5.856205 4.406528 3.031459 11 12 13 14 15 11 C 0.000000 12 H 2.634881 0.000000 13 H 4.571535 2.494346 0.000000 14 H 1.080848 2.433451 4.762193 0.000000 15 O 3.045974 4.609647 5.904778 3.537579 0.000000 16 H 1.080795 3.715666 5.561073 1.799587 2.889859 17 H 4.022248 5.615041 5.940483 5.103007 4.191788 18 O 4.735769 6.633481 7.444817 5.559494 2.611765 19 S 3.807628 5.410284 6.259788 4.557915 1.409776 16 17 18 19 16 H 0.000000 17 H 3.725872 0.000000 18 O 4.189562 3.331762 0.000000 19 S 3.523549 3.387619 1.409951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6793712 0.5948084 0.5361334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6170070313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122838777941E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-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 -0.000040552 -0.000045727 -0.000073497 2 6 -0.000011366 0.000024951 0.000014266 3 6 0.000147776 0.000058895 0.000149654 4 6 0.000244566 0.000041335 0.000166799 5 6 0.000228154 -0.000048826 0.000088341 6 6 0.000079500 -0.000074456 -0.000014637 7 1 0.000027023 0.000012464 0.000028913 8 1 -0.000017571 -0.000001448 -0.000012175 9 1 -0.000008779 0.000007324 -0.000001292 10 6 0.000203927 0.000125444 0.000269540 11 6 0.000369600 0.000072126 0.000258040 12 1 0.000027016 -0.000009526 0.000011121 13 1 0.000003724 -0.000011208 -0.000004769 14 1 0.000038028 0.000001813 0.000024959 15 8 -0.000705515 0.000109490 -0.000247093 16 1 0.000035463 0.000010602 0.000026883 17 1 0.000011772 0.000013226 0.000024332 18 8 0.000144227 -0.000344427 -0.000129991 19 16 -0.000776992 0.000057947 -0.000579394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776992 RMS 0.000198159 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012308383 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.81004 # 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 2.736520 -1.178731 -0.522563 2 6 0 1.620931 -1.546092 0.137020 3 6 0 0.746907 -0.565476 0.803854 4 6 0 1.126688 0.867585 0.690715 5 6 0 2.365544 1.180806 -0.041412 6 6 0 3.122075 0.224318 -0.613083 7 1 0 -1.002987 -0.319248 2.018187 8 1 0 3.385953 -1.907053 -1.006554 9 1 0 1.323945 -2.591782 0.215399 10 6 0 -0.343123 -0.978840 1.473580 11 6 0 0.384784 1.859604 1.211624 12 1 0 2.638057 2.235102 -0.101865 13 1 0 4.036073 0.458443 -1.155762 14 1 0 0.643365 2.905120 1.121095 15 8 0 -1.829602 1.228367 -0.828774 16 1 0 -0.541590 1.703479 1.746007 17 1 0 -0.630059 -2.016555 1.562744 18 8 0 -3.224506 -0.890621 -0.204533 19 16 0 -2.196096 -0.132349 -0.800162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872458 2.525211 1.486842 0.000000 5 C 2.436503 2.832359 2.526650 1.472712 0.000000 6 C 1.457873 2.439352 2.876266 2.468856 1.346854 7 H 4.601960 3.453821 2.144146 2.776017 4.223637 8 H 1.089249 2.133860 3.470154 3.960255 3.392287 9 H 2.129945 1.089868 2.187503 3.497436 3.922155 10 C 3.675424 2.442472 1.344458 2.486464 3.781024 11 C 4.215395 3.779100 2.485644 1.343827 2.440139 12 H 3.441066 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.874500 4.662330 3.486603 2.137844 2.700108 15 O 5.170818 4.531728 3.538608 3.343451 4.268659 16 H 4.919304 4.221972 2.774173 2.143714 3.452460 17 H 4.047753 2.705731 2.139528 3.487816 4.665841 18 O 5.976452 4.901485 4.110314 4.777620 5.963730 19 S 5.050017 4.176921 3.379605 3.776702 4.807144 6 7 8 9 10 6 C 0.000000 7 H 4.922924 0.000000 8 H 2.183390 5.561742 0.000000 9 H 3.442394 3.718746 2.492769 0.000000 10 C 4.220112 1.080314 4.573691 2.638886 0.000000 11 C 3.673756 2.706261 5.302361 4.657181 2.941978 12 H 2.130461 4.927122 4.305259 5.012619 4.658205 13 H 1.088442 6.005904 2.457740 4.305762 5.306277 14 H 4.042039 3.729853 5.933438 5.612434 4.022754 15 O 5.057049 3.344187 6.088061 5.062479 3.518837 16 H 4.601702 2.092462 6.003176 4.926688 2.703413 17 H 4.882033 1.796484 4.768819 2.442204 1.080341 18 O 6.456709 3.194071 6.736063 4.874290 3.335598 19 S 5.333399 3.066191 5.861010 4.412580 3.052861 11 12 13 14 15 11 C 0.000000 12 H 2.635051 0.000000 13 H 4.571617 2.494326 0.000000 14 H 1.080816 2.433794 4.762434 0.000000 15 O 3.076555 4.637014 5.925019 3.567780 0.000000 16 H 1.080790 3.715832 5.561059 1.799603 2.917911 17 H 4.022164 5.614989 5.940427 5.102897 4.205685 18 O 4.753548 6.644572 7.445859 5.579011 2.612574 19 S 3.830941 5.427843 6.270200 4.580391 1.409498 16 17 18 19 16 H 0.000000 17 H 3.725597 0.000000 18 O 4.210939 3.334989 0.000000 19 S 3.548329 3.403826 1.409744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6706550 0.5917201 0.5340579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2954847902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 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) = -0.123775273036E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 -0.000037969 -0.000043333 -0.000066138 2 6 -0.000008963 0.000022284 0.000017191 3 6 0.000139573 0.000051619 0.000143677 4 6 0.000226762 0.000036190 0.000153674 5 6 0.000210146 -0.000047469 0.000079178 6 6 0.000071982 -0.000069889 -0.000014405 7 1 0.000026302 0.000011011 0.000027854 8 1 -0.000016582 -0.000001111 -0.000010892 9 1 -0.000007942 0.000006854 -0.000000681 10 6 0.000196943 0.000113764 0.000258779 11 6 0.000339388 0.000064818 0.000232678 12 1 0.000024793 -0.000009093 0.000009880 13 1 0.000003112 -0.000010454 -0.000004517 14 1 0.000034689 0.000001663 0.000022053 15 8 -0.000664562 0.000104991 -0.000216308 16 1 0.000032743 0.000009641 0.000024181 17 1 0.000011686 0.000012045 0.000023525 18 8 0.000153383 -0.000314873 -0.000129240 19 16 -0.000735485 0.000061341 -0.000550490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735485 RMS 0.000186225 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013533957 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.07936 # 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 2.735256 -1.180387 -0.524923 2 6 0 1.620717 -1.545564 0.137600 3 6 0 0.751772 -0.563540 0.809040 4 6 0 1.134649 0.868754 0.696045 5 6 0 2.372752 1.179452 -0.038525 6 6 0 3.124876 0.221673 -0.613816 7 1 0 -0.993215 -0.313954 2.029397 8 1 0 3.380853 -1.909717 -1.012475 9 1 0 1.320754 -2.590486 0.214985 10 6 0 -0.336146 -0.974989 1.483178 11 6 0 0.396529 1.862037 1.219797 12 1 0 2.648439 2.232985 -0.097650 13 1 0 4.038274 0.453958 -1.158308 14 1 0 0.657720 2.906958 1.130265 15 8 0 -1.847016 1.231708 -0.834387 16 1 0 -0.528929 1.707513 1.756218 17 1 0 -0.625248 -2.012065 1.572657 18 8 0 -3.221954 -0.900323 -0.207067 19 16 0 -2.205150 -0.131008 -0.807973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872575 2.525283 1.486886 0.000000 5 C 2.436562 2.832365 2.526652 1.472762 0.000000 6 C 1.457902 2.439313 2.876230 2.468897 1.346845 7 H 4.601821 3.453751 2.143954 2.775685 4.223304 8 H 1.089231 2.133860 3.470184 3.960351 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922168 10 C 3.675347 2.442427 1.344365 2.486404 3.780917 11 C 4.215452 3.779092 2.485628 1.343781 2.440237 12 H 3.441106 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963188 3.470118 2.134062 14 H 4.874648 4.662371 3.486601 2.137822 2.700311 15 O 5.187600 4.547876 3.560543 3.371095 4.294482 16 H 4.919195 4.221778 2.773990 2.143589 3.452492 17 H 4.047779 2.705803 2.139513 3.487807 4.665800 18 O 5.972255 4.897611 4.115385 4.788030 5.971149 19 S 5.058550 4.187164 3.397823 3.796821 4.823541 6 7 8 9 10 6 C 0.000000 7 H 4.922615 0.000000 8 H 2.183409 5.561647 0.000000 9 H 3.442383 3.718755 2.492813 0.000000 10 C 4.219959 1.080306 4.573629 2.638837 0.000000 11 C 3.673800 2.705878 5.302392 4.657124 2.941921 12 H 2.130445 4.926750 4.305266 5.012620 4.658097 13 H 1.088450 6.005583 2.457728 4.305750 5.306118 14 H 4.042206 3.729383 5.933561 5.612419 4.022665 15 O 5.078241 3.364418 6.101711 5.073965 3.538834 16 H 4.601637 2.092013 6.003033 4.926411 2.703246 17 H 4.881974 1.796549 4.768881 2.442287 1.080329 18 O 6.458063 3.211367 6.727899 4.865283 3.345204 19 S 5.345209 3.090781 5.865924 4.418991 3.074875 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571693 2.494308 0.000000 14 H 1.080785 2.434128 4.762659 0.000000 15 O 3.106523 4.664167 5.945288 3.597225 0.000000 16 H 1.080785 3.715994 5.561043 1.799616 2.945332 17 H 4.022089 5.614926 5.940359 5.102793 4.220028 18 O 4.770744 6.655157 7.446465 5.597832 2.613339 19 S 3.853935 5.445213 6.280546 4.602394 1.409238 16 17 18 19 16 H 0.000000 17 H 3.725350 0.000000 18 O 4.231747 3.338603 0.000000 19 S 3.572807 3.420799 1.409548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6619769 0.5886670 0.5319963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9775347341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000480 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124652040016E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 -0.000035612 -0.000041216 -0.000059595 2 6 -0.000006496 0.000019621 0.000019952 3 6 0.000132106 0.000044506 0.000138668 4 6 0.000210155 0.000031186 0.000141307 5 6 0.000193460 -0.000046194 0.000070918 6 6 0.000065019 -0.000065645 -0.000014255 7 1 0.000025745 0.000009629 0.000026942 8 1 -0.000015690 -0.000000802 -0.000009753 9 1 -0.000007147 0.000006373 -0.000000123 10 6 0.000191685 0.000102603 0.000250017 11 6 0.000310548 0.000058162 0.000208569 12 1 0.000022741 -0.000008672 0.000008777 13 1 0.000002556 -0.000009747 -0.000004281 14 1 0.000031513 0.000001572 0.000019312 15 8 -0.000626292 0.000100923 -0.000187813 16 1 0.000030088 0.000008759 0.000021617 17 1 0.000011747 0.000010886 0.000022942 18 8 0.000161997 -0.000287057 -0.000129375 19 16 -0.000698124 0.000065114 -0.000523827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698124 RMS 0.000175366 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014901779 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.34868 # 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 2.734006 -1.182064 -0.527204 2 6 0 1.620582 -1.545106 0.138322 3 6 0 0.756720 -0.561721 0.814368 4 6 0 1.142500 0.869825 0.701274 5 6 0 2.379817 1.178049 -0.035753 6 6 0 3.127592 0.219010 -0.614584 7 1 0 -0.983102 -0.308901 2.041101 8 1 0 3.375784 -1.912369 -1.018286 9 1 0 1.317712 -2.589264 0.214792 10 6 0 -0.328918 -0.971324 1.493118 11 6 0 0.407970 1.864364 1.227577 12 1 0 2.658596 2.230823 -0.093640 13 1 0 4.040361 0.449487 -1.160910 14 1 0 0.671603 2.908704 1.138794 15 8 0 -1.864494 1.235196 -0.839578 16 1 0 -0.516579 1.711421 1.766003 17 1 0 -0.620078 -2.007776 1.583003 18 8 0 -3.219059 -0.909975 -0.209723 19 16 0 -2.214256 -0.129492 -0.815955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468664 1.473208 0.000000 4 C 2.872681 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457928 2.439273 2.876191 2.468933 1.346836 7 H 4.601684 3.453685 2.143775 2.775377 4.222981 8 H 1.089213 2.133861 3.470211 3.960435 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675271 2.442385 1.344279 2.486346 3.780806 11 C 4.215498 3.779072 2.485610 1.343740 2.440330 12 H 3.441142 3.922871 3.498559 2.186950 1.090597 13 H 2.184057 3.394369 3.963151 3.470160 2.134054 14 H 4.874776 4.662395 3.486595 2.137802 2.700504 15 O 5.204510 4.564222 3.582626 3.398490 4.320136 16 H 4.919081 4.221584 2.773819 2.143473 3.452523 17 H 4.047796 2.705868 2.139497 3.487795 4.665750 18 O 5.967731 4.893531 4.120298 4.798000 5.978087 19 S 5.067207 4.197689 3.416354 3.816862 4.839823 6 7 8 9 10 6 C 0.000000 7 H 4.922312 0.000000 8 H 2.183426 5.561551 0.000000 9 H 3.442373 3.718764 2.492856 0.000000 10 C 4.219806 1.080300 4.573569 2.638794 0.000000 11 C 3.673838 2.705547 5.302408 4.657056 2.941877 12 H 2.130430 4.926386 4.305272 5.012618 4.657981 13 H 1.088458 6.005265 2.457716 4.305739 5.305956 14 H 4.042359 3.728966 5.933661 5.612387 4.022587 15 O 5.099429 3.385173 6.115522 5.085728 3.559241 16 H 4.601572 2.091656 6.002883 4.926131 2.703110 17 H 4.881905 1.796613 4.768933 2.442367 1.080318 18 O 6.458985 3.229087 6.719413 4.856183 3.355048 19 S 5.356990 3.116199 5.870957 4.425802 3.097580 11 12 13 14 15 11 C 0.000000 12 H 2.635379 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080755 2.434452 4.762869 0.000000 15 O 3.135774 4.691060 5.965560 3.625793 0.000000 16 H 1.080780 3.716152 5.561025 1.799626 2.971988 17 H 4.022024 5.614851 5.940278 5.102699 4.234895 18 O 4.787288 6.665202 7.446615 5.615875 2.614062 19 S 3.876539 5.462373 6.290823 4.623836 1.408994 16 17 18 19 16 H 0.000000 17 H 3.725135 0.000000 18 O 4.251895 3.342713 0.000000 19 S 3.596884 3.438656 1.409361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533313 0.5856511 0.5299509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6632420095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125474423128E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 -0.000033452 -0.000039358 -0.000053750 2 6 -0.000004069 0.000017005 0.000022494 3 6 0.000125269 0.000037606 0.000134482 4 6 0.000194725 0.000026345 0.000129741 5 6 0.000178041 -0.000044990 0.000063452 6 6 0.000058670 -0.000061749 -0.000014092 7 1 0.000025330 0.000008325 0.000026148 8 1 -0.000014883 -0.000000520 -0.000008742 9 1 -0.000006403 0.000005894 0.000000383 10 6 0.000187880 0.000092059 0.000242792 11 6 0.000283179 0.000052147 0.000185758 12 1 0.000020848 -0.000008261 0.000007795 13 1 0.000002059 -0.000009090 -0.000004061 14 1 0.000028511 0.000001520 0.000016746 15 8 -0.000590830 0.000097229 -0.000161664 16 1 0.000027525 0.000007956 0.000019216 17 1 0.000011924 0.000009764 0.000022535 18 8 0.000170045 -0.000260982 -0.000130314 19 16 -0.000664369 0.000069097 -0.000498917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664369 RMS 0.000165517 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016408223 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.61800 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732772 -1.183764 -0.529407 2 6 0 1.620533 -1.544727 0.139192 3 6 0 0.761759 -0.560034 0.819847 4 6 0 1.150223 0.870790 0.706386 5 6 0 2.386723 1.176595 -0.033099 6 6 0 3.130217 0.216332 -0.615388 7 1 0 -0.972617 -0.304115 2.053338 8 1 0 3.370749 -1.915006 -1.023995 9 1 0 1.314835 -2.588129 0.214825 10 6 0 -0.321403 -0.967868 1.503440 11 6 0 0.419058 1.866577 1.234915 12 1 0 2.668509 2.228617 -0.089834 13 1 0 4.042332 0.445039 -1.163560 14 1 0 0.684946 2.910356 1.146620 15 8 0 -1.882019 1.238839 -0.844327 16 1 0 -0.504603 1.715191 1.775291 17 1 0 -0.614494 -2.003720 1.593845 18 8 0 -3.215810 -0.919564 -0.212519 19 16 0 -2.223412 -0.127787 -0.824103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468688 1.473230 0.000000 4 C 2.872776 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526639 1.472850 0.000000 6 C 1.457952 2.439234 2.876149 2.468963 1.346829 7 H 4.601550 3.453621 2.143608 2.775091 4.222663 8 H 1.089195 2.133862 3.470235 3.960507 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442346 1.344198 2.486291 3.780690 11 C 4.215530 3.779041 2.485592 1.343703 2.440419 12 H 3.441177 3.922860 3.498541 2.186973 1.090584 13 H 2.184055 3.394325 3.963109 3.470196 2.134047 14 H 4.874882 4.662403 3.486587 2.137783 2.700687 15 O 5.221539 4.580766 3.604855 3.425589 4.345586 16 H 4.918960 4.221385 2.773660 2.143366 3.452553 17 H 4.047804 2.705926 2.139480 3.487781 4.665688 18 O 5.962872 4.889247 4.125057 4.807494 5.984517 19 S 5.075992 4.208512 3.435209 3.836791 4.855970 6 7 8 9 10 6 C 0.000000 7 H 4.922012 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442363 3.718775 2.492900 0.000000 10 C 4.219649 1.080294 4.573509 2.638759 0.000000 11 C 3.673869 2.705269 5.302408 4.656974 2.941848 12 H 2.130416 4.926024 4.305277 5.012613 4.657855 13 H 1.088464 6.004946 2.457705 4.305728 5.305787 14 H 4.042498 3.728603 5.933736 5.612338 4.022522 15 O 5.120590 3.406491 6.129485 5.097779 3.580096 16 H 4.601504 2.091397 6.002723 4.925847 2.703011 17 H 4.881823 1.796675 4.768975 2.442446 1.080307 18 O 6.459459 3.247276 6.710600 4.847006 3.365181 19 S 5.368736 3.142490 5.876117 4.433040 3.121031 11 12 13 14 15 11 C 0.000000 12 H 2.635539 0.000000 13 H 4.571824 2.494279 0.000000 14 H 1.080725 2.434771 4.763062 0.000000 15 O 3.164215 4.717650 5.985814 3.653375 0.000000 16 H 1.080774 3.716307 5.561003 1.799632 2.997763 17 H 4.021972 5.614762 5.940179 5.102616 4.250351 18 O 4.803115 6.674676 7.446291 5.633067 2.614743 19 S 3.898678 5.479295 6.301025 4.644632 1.408767 16 17 18 19 16 H 0.000000 17 H 3.724955 0.000000 18 O 4.271296 3.347415 0.000000 19 S 3.620459 3.457487 1.409184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447166 0.5826748 0.5279239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3527446564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126247540508E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031478 -0.000037747 -0.000048516 2 6 -0.000001746 0.000014470 0.000024801 3 6 0.000118917 0.000030992 0.000130970 4 6 0.000180398 0.000021732 0.000118938 5 6 0.000163871 -0.000043848 0.000056762 6 6 0.000052927 -0.000058214 -0.000013910 7 1 0.000025036 0.000007099 0.000025407 8 1 -0.000014148 -0.000000271 -0.000007842 9 1 -0.000005710 0.000005423 0.000000837 10 6 0.000185223 0.000082235 0.000236679 11 6 0.000257390 0.000046729 0.000164340 12 1 0.000019115 -0.000007860 0.000006924 13 1 0.000001625 -0.000008485 -0.000003848 14 1 0.000025691 0.000001498 0.000014353 15 8 -0.000558234 0.000093730 -0.000137886 16 1 0.000025078 0.000007224 0.000016981 17 1 0.000012194 0.000008697 0.000022249 18 8 0.000177555 -0.000236586 -0.000131953 19 16 -0.000633704 0.000073181 -0.000475290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633704 RMS 0.000156601 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018057112 at pt 191 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.88731 # 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 2.731557 -1.185489 -0.531533 2 6 0 1.620578 -1.544436 0.140210 3 6 0 0.766893 -0.558491 0.825483 4 6 0 1.157797 0.871644 0.711369 5 6 0 2.393458 1.175089 -0.030564 6 6 0 3.132748 0.213640 -0.616223 7 1 0 -0.961737 -0.299619 2.066130 8 1 0 3.365752 -1.917628 -1.029604 9 1 0 1.312135 -2.587091 0.215084 10 6 0 -0.313577 -0.964642 1.514170 11 6 0 0.429746 1.868671 1.241771 12 1 0 2.678160 2.226369 -0.086231 13 1 0 4.044187 0.440617 -1.166248 14 1 0 0.697690 2.911913 1.153692 15 8 0 -1.899574 1.242643 -0.848625 16 1 0 -0.493056 1.718812 1.784023 17 1 0 -0.608452 -1.999919 1.605229 18 8 0 -3.212199 -0.929079 -0.215475 19 16 0 -2.232611 -0.125878 -0.832403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872859 2.525437 1.486982 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439196 2.876103 2.468988 1.346822 7 H 4.601417 3.453562 2.143451 2.774826 4.222348 8 H 1.089177 2.133863 3.470255 3.960567 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344122 2.486238 3.780568 11 C 4.215546 3.778997 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394281 3.963062 3.470227 2.134041 14 H 4.874967 4.662394 3.486576 2.137766 2.700861 15 O 5.238678 4.597508 3.627226 3.452353 4.370803 16 H 4.918830 4.221180 2.773514 2.143267 3.452582 17 H 4.047802 2.705979 2.139461 3.487764 4.665615 18 O 5.957674 4.884764 4.129662 4.816483 5.990419 19 S 5.084906 4.219639 3.454384 3.856572 4.871959 6 7 8 9 10 6 C 0.000000 7 H 4.921713 0.000000 8 H 2.183455 5.561357 0.000000 9 H 3.442354 3.718790 2.492945 0.000000 10 C 4.219488 1.080290 4.573449 2.638732 0.000000 11 C 3.673893 2.705046 5.302390 4.656878 2.941835 12 H 2.130404 4.925660 4.305281 5.012606 4.657717 13 H 1.088470 6.004622 2.457695 4.305718 5.305610 14 H 4.042621 3.728294 5.933785 5.612270 4.022472 15 O 5.141704 3.428396 6.143592 5.110128 3.601428 16 H 4.601432 2.091245 6.002549 4.925554 2.702953 17 H 4.881728 1.796737 4.769006 2.442525 1.080297 18 O 6.459471 3.265964 6.701454 4.837767 3.375640 19 S 5.380436 3.169668 5.881406 4.440723 3.145253 11 12 13 14 15 11 C 0.000000 12 H 2.635698 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080697 2.435086 4.763241 0.000000 15 O 3.191770 4.743903 6.006032 3.679880 0.000000 16 H 1.080768 3.716460 5.560976 1.799634 3.022559 17 H 4.021933 5.614657 5.940063 5.102547 4.266451 18 O 4.818167 6.683554 7.445480 5.649342 2.615384 19 S 3.920276 5.495955 6.311146 4.664698 1.408554 16 17 18 19 16 H 0.000000 17 H 3.724814 0.000000 18 O 4.289878 3.352784 0.000000 19 S 3.643434 3.477351 1.409015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6361360 0.5797410 0.5259179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0462394125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 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) = -0.126976173846E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-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 -0.000029675 -0.000036361 -0.000043794 2 6 0.000000428 0.000012042 0.000026857 3 6 0.000112918 0.000024745 0.000127965 4 6 0.000167113 0.000017401 0.000108907 5 6 0.000150891 -0.000042757 0.000050774 6 6 0.000047777 -0.000055048 -0.000013674 7 1 0.000024831 0.000005960 0.000024692 8 1 -0.000013475 -0.000000055 -0.000007034 9 1 -0.000005076 0.000004965 0.000001239 10 6 0.000183391 0.000073209 0.000231220 11 6 0.000233270 0.000041857 0.000144357 12 1 0.000017532 -0.000007472 0.000006153 13 1 0.000001253 -0.000007933 -0.000003646 14 1 0.000023061 0.000001484 0.000012140 15 8 -0.000528480 0.000090345 -0.000116456 16 1 0.000022761 0.000006561 0.000014919 17 1 0.000012517 0.000007705 0.000022028 18 8 0.000184470 -0.000213840 -0.000134157 19 16 -0.000605505 0.000077193 -0.000452493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605505 RMS 0.000148516 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019830835 at pt 191 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.15662 # 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 2.730362 -1.187241 -0.533579 2 6 0 1.620721 -1.544239 0.141377 3 6 0 0.772121 -0.557101 0.831272 4 6 0 1.165205 0.872383 0.716207 5 6 0 2.400014 1.173532 -0.028147 6 6 0 3.135184 0.210935 -0.617084 7 1 0 -0.950454 -0.295425 2.079479 8 1 0 3.360799 -1.920234 -1.035114 9 1 0 1.309618 -2.586160 0.215568 10 6 0 -0.305430 -0.961657 1.525314 11 6 0 0.439999 1.870642 1.248110 12 1 0 2.687539 2.224082 -0.082825 13 1 0 4.045926 0.436226 -1.168962 14 1 0 0.709787 2.913374 1.159975 15 8 0 -1.917152 1.246611 -0.852469 16 1 0 -0.481984 1.722277 1.792150 17 1 0 -0.601925 -1.996391 1.617175 18 8 0 -3.208223 -0.938507 -0.218607 19 16 0 -2.241842 -0.123758 -0.840832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346965 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872932 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439159 2.876053 2.469007 1.346816 7 H 4.601284 3.453508 2.143305 2.774580 4.222032 8 H 1.089159 2.133864 3.470272 3.960615 3.392415 9 H 2.129955 1.089903 2.187482 3.497573 3.922199 10 C 3.675046 2.442282 1.344052 2.486187 3.780437 11 C 4.215546 3.778938 2.485556 1.343638 2.440584 12 H 3.441241 3.922832 3.498482 2.187017 1.090557 13 H 2.184049 3.394238 3.963009 3.470253 2.134035 14 H 4.875027 4.662366 3.486563 2.137751 2.701027 15 O 5.255922 4.614447 3.649733 3.478752 4.395767 16 H 4.918687 4.220966 2.773379 2.143176 3.452610 17 H 4.047790 2.706026 2.139440 3.487744 4.665527 18 O 5.952132 4.880082 4.134109 4.824943 5.995774 19 S 5.093939 4.231063 3.473858 3.876162 4.887764 6 7 8 9 10 6 C 0.000000 7 H 4.921411 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442345 3.718811 2.492992 0.000000 10 C 4.219320 1.080287 4.573390 2.638716 0.000000 11 C 3.673907 2.704880 5.302351 4.656765 2.941840 12 H 2.130394 4.925288 4.305286 5.012597 4.657564 13 H 1.088475 6.004290 2.457686 4.305708 5.305422 14 H 4.042729 3.728039 5.933805 5.612181 4.022438 15 O 5.162764 3.450898 6.157844 5.122781 3.623251 16 H 4.601355 2.091206 6.002357 4.925249 2.702939 17 H 4.881617 1.796799 4.769027 2.442606 1.080288 18 O 6.459010 3.285160 6.691975 4.828474 3.386444 19 S 5.392076 3.197712 5.886821 4.448851 3.170238 11 12 13 14 15 11 C 0.000000 12 H 2.635857 0.000000 13 H 4.571925 2.494261 0.000000 14 H 1.080669 2.435401 4.763406 0.000000 15 O 3.218386 4.769799 6.026209 3.705245 0.000000 16 H 1.080761 3.716613 5.560943 1.799632 3.046305 17 H 4.021910 5.614532 5.939925 5.102491 4.283226 18 O 4.832401 6.691817 7.444176 5.664652 2.615986 19 S 3.941266 5.512324 6.321177 4.683963 1.408357 16 17 18 19 16 H 0.000000 17 H 3.724715 0.000000 18 O 4.307586 3.358870 0.000000 19 S 3.665724 3.498268 1.408855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275977 0.5768530 0.5239351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7439639597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 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) = -0.127664640751E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028028 -0.000035184 -0.000039494 2 6 0.000002398 0.000009746 0.000028659 3 6 0.000107150 0.000018937 0.000125289 4 6 0.000154789 0.000013405 0.000099624 5 6 0.000139026 -0.000041711 0.000045422 6 6 0.000043195 -0.000052225 -0.000013368 7 1 0.000024674 0.000004915 0.000023957 8 1 -0.000012855 0.000000124 -0.000006305 9 1 -0.000004500 0.000004528 0.000001589 10 6 0.000182023 0.000065046 0.000225977 11 6 0.000210884 0.000037475 0.000125833 12 1 0.000016091 -0.000007100 0.000005471 13 1 0.000000941 -0.000007435 -0.000003446 14 1 0.000020628 0.000001456 0.000010110 15 8 -0.000501476 0.000086962 -0.000097308 16 1 0.000020589 0.000005962 0.000013023 17 1 0.000012860 0.000006807 0.000021820 18 8 0.000190736 -0.000192698 -0.000136798 19 16 -0.000579125 0.000080990 -0.000430057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579125 RMS 0.000141141 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021714156 at pt 191 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.42593 # 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 2.729190 -1.189024 -0.535543 2 6 0 1.620961 -1.544141 0.142691 3 6 0 0.777437 -0.555867 0.837207 4 6 0 1.172434 0.873007 0.720890 5 6 0 2.406384 1.171924 -0.025850 6 6 0 3.137525 0.208216 -0.617965 7 1 0 -0.938772 -0.291535 2.093363 8 1 0 3.355894 -1.922828 -1.040518 9 1 0 1.307286 -2.585340 0.216275 10 6 0 -0.296962 -0.958919 1.536861 11 6 0 0.449791 1.872489 1.253911 12 1 0 2.696638 2.221755 -0.079614 13 1 0 4.047558 0.431864 -1.171687 14 1 0 0.721209 2.914742 1.165447 15 8 0 -1.934753 1.250745 -0.855866 16 1 0 -0.471420 1.725586 1.799638 17 1 0 -0.594906 -1.993143 1.629682 18 8 0 -3.203877 -0.947843 -0.221935 19 16 0 -2.251085 -0.121422 -0.849359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468739 1.473286 0.000000 4 C 2.872993 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 4.601149 3.453458 2.143168 2.774352 4.221711 8 H 1.089140 2.133866 3.470285 3.960651 3.392435 9 H 2.129962 1.089909 2.187477 3.497569 3.922203 10 C 3.674970 2.442258 1.343986 2.486139 3.780296 11 C 4.215527 3.778863 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498440 2.187037 1.090543 13 H 2.184045 3.394196 3.962949 3.470274 2.134030 14 H 4.875064 4.662320 3.486550 2.137736 2.701188 15 O 5.273277 4.631588 3.672373 3.504776 4.420477 16 H 4.918530 4.220741 2.773256 2.143092 3.452638 17 H 4.047767 2.706069 2.139416 3.487722 4.665423 18 O 5.946243 4.875201 4.138393 4.832858 6.000575 19 S 5.103077 4.242762 3.493594 3.895517 4.903359 6 7 8 9 10 6 C 0.000000 7 H 4.921102 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718840 2.493040 0.000000 10 C 4.219145 1.080285 4.573332 2.638713 0.000000 11 C 3.673913 2.704771 5.302289 4.656632 2.941865 12 H 2.130385 4.924903 4.305290 5.012586 4.657395 13 H 1.088479 6.003944 2.457678 4.305700 5.305221 14 H 4.042823 3.727839 5.933796 5.612069 4.022421 15 O 5.183770 3.473984 6.172246 5.135743 3.645561 16 H 4.601272 2.091285 6.002146 4.924929 2.702972 17 H 4.881489 1.796861 4.769039 2.442693 1.080280 18 O 6.458072 3.304853 6.682161 4.819131 3.397594 19 S 5.403640 3.226565 5.892353 4.457407 3.195942 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571964 2.494257 0.000000 14 H 1.080642 2.435719 4.763557 0.000000 15 O 3.244037 4.795332 6.046351 3.729441 0.000000 16 H 1.080754 3.716769 5.560905 1.799627 3.068961 17 H 4.021903 5.614385 5.939764 5.102451 4.300691 18 O 4.845791 6.699455 7.442374 5.678970 2.616550 19 S 3.961585 5.528377 6.331108 4.702369 1.408173 16 17 18 19 16 H 0.000000 17 H 3.724658 0.000000 18 O 4.324385 3.365690 0.000000 19 S 3.687253 3.520215 1.408704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191141 0.5740140 0.5219774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4461763823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128316674090E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 -0.000026511 -0.000034192 -0.000035527 2 6 0.000004124 0.000007605 0.000030191 3 6 0.000101510 0.000013643 0.000122749 4 6 0.000143330 0.000009796 0.000091049 5 6 0.000128204 -0.000040701 0.000040637 6 6 0.000039138 -0.000049733 -0.000012980 7 1 0.000024525 0.000003969 0.000023167 8 1 -0.000012276 0.000000268 -0.000005636 9 1 -0.000003983 0.000004116 0.000001894 10 6 0.000180734 0.000057787 0.000220535 11 6 0.000190261 0.000033530 0.000108763 12 1 0.000014784 -0.000006747 0.000004868 13 1 0.000000686 -0.000006990 -0.000003248 14 1 0.000018394 0.000001401 0.000008261 15 8 -0.000477086 0.000083445 -0.000080302 16 1 0.000018572 0.000005423 0.000011292 17 1 0.000013185 0.000006018 0.000021576 18 8 0.000196303 -0.000173067 -0.000139755 19 16 -0.000553895 0.000084430 -0.000407533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553895 RMS 0.000134339 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 = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023694662 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.69524 # 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 2.728043 -1.190841 -0.537421 2 6 0 1.621294 -1.544145 0.144148 3 6 0 0.782833 -0.554790 0.843274 4 6 0 1.179475 0.873517 0.725409 5 6 0 2.412569 1.170263 -0.023668 6 6 0 3.139775 0.205480 -0.618859 7 1 0 -0.926711 -0.287942 2.107740 8 1 0 3.351042 -1.925416 -1.045809 9 1 0 1.305134 -2.584636 0.217200 10 6 0 -0.288188 -0.956422 1.548781 11 6 0 0.459110 1.874215 1.259163 12 1 0 2.705461 2.219389 -0.076593 13 1 0 4.049091 0.427526 -1.174409 14 1 0 0.731945 2.916021 1.170104 15 8 0 -1.952389 1.255046 -0.858828 16 1 0 -0.461382 1.728741 1.806470 17 1 0 -0.587407 -1.990169 1.642723 18 8 0 -3.199160 -0.957086 -0.225477 19 16 0 -2.260319 -0.118872 -0.857947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436859 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875938 2.469029 1.346806 7 H 4.601013 3.453414 2.143040 2.774139 4.221381 8 H 1.089122 2.133868 3.470294 3.960674 3.392452 9 H 2.129972 1.089915 2.187474 3.497554 3.922206 10 C 3.674893 2.442240 1.343925 2.486092 3.780143 11 C 4.215488 3.778771 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498389 2.187056 1.090528 13 H 2.184041 3.394153 3.962881 3.470289 2.134025 14 H 4.875076 4.662253 3.486536 2.137723 2.701344 15 O 5.290756 4.648939 3.695144 3.530430 4.444945 16 H 4.918355 4.220502 2.773145 2.143015 3.452666 17 H 4.047735 2.706109 2.139390 3.487697 4.665303 18 O 5.940007 4.870117 4.142504 4.840221 6.004819 19 S 5.112300 4.254705 3.513538 3.914593 4.918717 6 7 8 9 10 6 C 0.000000 7 H 4.920784 0.000000 8 H 2.183492 5.561057 0.000000 9 H 3.442331 3.718881 2.493090 0.000000 10 C 4.218958 1.080283 4.573274 2.638724 0.000000 11 C 3.673909 2.704719 5.302203 4.656478 2.941911 12 H 2.130379 4.924500 4.305295 5.012573 4.657205 13 H 1.088483 6.003582 2.457671 4.305693 5.305004 14 H 4.042904 3.727691 5.933755 5.611933 4.022422 15 O 5.204739 3.497621 6.186815 5.149023 3.668342 16 H 4.601182 2.091484 6.001911 4.924589 2.703054 17 H 4.881343 1.796926 4.769043 2.442789 1.080273 18 O 6.456656 3.325009 6.672013 4.809735 3.409069 19 S 5.415108 3.256132 5.897988 4.466362 3.222287 11 12 13 14 15 11 C 0.000000 12 H 2.636187 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080616 2.436045 4.763696 0.000000 15 O 3.268727 4.820520 6.066476 3.752472 0.000000 16 H 1.080747 3.716929 5.560860 1.799618 3.090518 17 H 4.021912 5.614215 5.939579 5.102426 4.318836 18 O 4.858329 6.706468 7.440078 5.692292 2.617078 19 S 3.981186 5.544092 6.340927 4.719874 1.408003 16 17 18 19 16 H 0.000000 17 H 3.724646 0.000000 18 O 4.340266 3.373231 0.000000 19 S 3.707960 3.543125 1.408560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107014 0.5712274 0.5200464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1531342275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128935337612E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025105 -0.000033357 -0.000031808 2 6 0.000005585 0.000005633 0.000031442 3 6 0.000095905 0.000008929 0.000120152 4 6 0.000132642 0.000006613 0.000083113 5 6 0.000118330 -0.000039713 0.000036340 6 6 0.000035574 -0.000047555 -0.000012486 7 1 0.000024340 0.000003129 0.000022295 8 1 -0.000011726 0.000000373 -0.000005014 9 1 -0.000003523 0.000003732 0.000002154 10 6 0.000179145 0.000051449 0.000214530 11 6 0.000171399 0.000029977 0.000093127 12 1 0.000013597 -0.000006416 0.000004330 13 1 0.000000482 -0.000006598 -0.000003047 14 1 0.000016358 0.000001309 0.000006594 15 8 -0.000455104 0.000079688 -0.000065256 16 1 0.000016717 0.000004937 0.000009713 17 1 0.000013455 0.000005347 0.000021252 18 8 0.000201115 -0.000154853 -0.000142910 19 16 -0.000529186 0.000087374 -0.000384520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529186 RMS 0.000127969 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025762993 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.96455 # 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 2.726921 -1.192699 -0.539206 2 6 0 1.621714 -1.544250 0.145742 3 6 0 0.788296 -0.553863 0.849451 4 6 0 1.186326 0.873917 0.729754 5 6 0 2.418575 1.168549 -0.021602 6 6 0 3.141942 0.202720 -0.619756 7 1 0 -0.914306 -0.284625 2.122545 8 1 0 3.346246 -1.928008 -1.050971 9 1 0 1.303150 -2.584046 0.218335 10 6 0 -0.279135 -0.954152 1.561029 11 6 0 0.467957 1.875826 1.263865 12 1 0 2.714017 2.216984 -0.073756 13 1 0 4.050537 0.423202 -1.177112 14 1 0 0.742003 2.917215 1.173960 15 8 0 -1.970084 1.259512 -0.861369 16 1 0 -0.451871 1.731749 1.812642 17 1 0 -0.579460 -1.987455 1.656249 18 8 0 -3.194069 -0.966240 -0.229253 19 16 0 -2.269517 -0.116114 -0.866551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468754 1.473316 0.000000 4 C 2.873081 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 4.600874 3.453375 2.142921 2.773939 4.221039 8 H 1.089103 2.133870 3.470300 3.960684 3.392468 9 H 2.129985 1.089921 2.187470 3.497528 3.922208 10 C 3.674814 2.442228 1.343869 2.486047 3.779976 11 C 4.215427 3.778661 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394111 3.962805 3.470301 2.134021 14 H 4.875062 4.662167 3.486521 2.137711 2.701498 15 O 5.308388 4.666516 3.718050 3.555739 4.469207 16 H 4.918160 4.220247 2.773044 2.142944 3.452695 17 H 4.047692 2.706146 2.139361 3.487670 4.665164 18 O 5.933420 4.864822 4.146432 4.847034 6.008512 19 S 5.121580 4.266848 3.533626 3.933345 4.933812 6 7 8 9 10 6 C 0.000000 7 H 4.920454 0.000000 8 H 2.183503 5.560954 0.000000 9 H 3.442327 3.718933 2.493143 0.000000 10 C 4.218761 1.080282 4.573218 2.638751 0.000000 11 C 3.673896 2.704724 5.302090 4.656301 2.941977 12 H 2.130375 4.924074 4.305301 5.012559 4.656993 13 H 1.088486 6.003200 2.457667 4.305688 5.304769 14 H 4.042971 3.727594 5.933682 5.611772 4.022441 15 O 5.225706 3.521756 6.201580 5.162632 3.691562 16 H 4.601085 2.091806 6.001649 4.924226 2.703186 17 H 4.881178 1.796993 4.769040 2.442896 1.080267 18 O 6.454766 3.345576 6.661527 4.800273 3.420833 19 S 5.426459 3.286288 5.903708 4.475670 3.249165 11 12 13 14 15 11 C 0.000000 12 H 2.636362 0.000000 13 H 4.572020 2.494260 0.000000 14 H 1.080590 2.436382 4.763826 0.000000 15 O 3.292492 4.845399 6.086624 3.774382 0.000000 16 H 1.080739 3.717095 5.560809 1.799605 3.110999 17 H 4.021938 5.614019 5.939366 5.102417 4.337630 18 O 4.870029 6.712867 7.437292 5.704639 2.617572 19 S 4.000032 5.559449 6.350622 4.736457 1.407847 16 17 18 19 16 H 0.000000 17 H 3.724677 0.000000 18 O 4.355243 3.381447 0.000000 19 S 3.727803 3.566894 1.408425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6023787 0.5684961 0.5181427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8650774071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129522995502E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-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 -0.000023772 -0.000032655 -0.000028263 2 6 0.000006751 0.000003840 0.000032407 3 6 0.000090277 0.000004840 0.000117302 4 6 0.000122640 0.000003885 0.000075750 5 6 0.000109315 -0.000038742 0.000032460 6 6 0.000032458 -0.000045659 -0.000011875 7 1 0.000024076 0.000002398 0.000021319 8 1 -0.000011194 0.000000442 -0.000004425 9 1 -0.000003120 0.000003382 0.000002371 10 6 0.000176907 0.000046022 0.000207677 11 6 0.000154253 0.000026781 0.000078871 12 1 0.000012518 -0.000006107 0.000003844 13 1 0.000000323 -0.000006255 -0.000002842 14 1 0.000014520 0.000001177 0.000005104 15 8 -0.000435301 0.000075544 -0.000051943 16 1 0.000015026 0.000004503 0.000008279 17 1 0.000013634 0.000004797 0.000020817 18 8 0.000205147 -0.000137913 -0.000146170 19 16 -0.000504458 0.000089721 -0.000360681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504458 RMS 0.000121898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027926553 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.23386 # 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 2.725825 -1.194604 -0.540891 2 6 0 1.622212 -1.544457 0.147469 3 6 0 0.793810 -0.553076 0.855714 4 6 0 1.192988 0.874215 0.733920 5 6 0 2.424410 1.166781 -0.019648 6 6 0 3.144035 0.199928 -0.620648 7 1 0 -0.901604 -0.281552 2.137696 8 1 0 3.341511 -1.930616 -1.055987 9 1 0 1.301319 -2.583569 0.219675 10 6 0 -0.269842 -0.952085 1.573543 11 6 0 0.476345 1.877332 1.268025 12 1 0 2.722321 2.214535 -0.071101 13 1 0 4.051913 0.418877 -1.179779 14 1 0 0.751411 2.918333 1.177038 15 8 0 -1.987880 1.264143 -0.863505 16 1 0 -0.442876 1.734626 1.818161 17 1 0 -0.571112 -1.984975 1.670195 18 8 0 -3.188603 -0.975318 -0.233285 19 16 0 -2.278648 -0.113154 -0.875125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873108 2.525496 1.487056 0.000000 5 C 2.436942 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439021 2.875798 2.469029 1.346799 7 H 4.600732 3.453343 2.142809 2.773752 4.220683 8 H 1.089085 2.133873 3.470302 3.960681 3.392483 9 H 2.130001 1.089927 2.187468 3.497493 3.922210 10 C 3.674734 2.442224 1.343816 2.486003 3.779794 11 C 4.215345 3.778531 2.485491 1.343536 2.440890 12 H 3.441358 3.922758 3.498259 2.187094 1.090499 13 H 2.184035 3.394070 3.962721 3.470307 2.134017 14 H 4.875023 4.662060 3.486506 2.137700 2.701651 15 O 5.326212 4.684343 3.741096 3.580744 4.493314 16 H 4.917945 4.219974 2.772954 2.142880 3.452726 17 H 4.047640 2.706183 2.139329 3.487640 4.665007 18 O 5.926480 4.859304 4.150159 4.853308 6.011667 19 S 5.130887 4.279140 3.553778 3.951732 4.948619 6 7 8 9 10 6 C 0.000000 7 H 4.920109 0.000000 8 H 2.183514 5.560849 0.000000 9 H 3.442324 3.718999 2.493200 0.000000 10 C 4.218550 1.080281 4.573163 2.638796 0.000000 11 C 3.673873 2.704783 5.301950 4.656099 2.942063 12 H 2.130373 4.923624 4.305308 5.012545 4.656756 13 H 1.088489 6.002797 2.457664 4.305685 5.304515 14 H 4.043025 3.727545 5.933576 5.611584 4.022476 15 O 5.246721 3.546319 6.216586 5.176582 3.715175 16 H 4.600980 2.092250 6.001358 4.923838 2.703367 17 H 4.880992 1.797062 4.769030 2.443015 1.080263 18 O 6.452407 3.366486 6.650701 4.790725 3.432831 19 S 5.437672 3.316882 5.909490 4.485277 3.276444 11 12 13 14 15 11 C 0.000000 12 H 2.636546 0.000000 13 H 4.572037 2.494267 0.000000 14 H 1.080566 2.436733 4.763946 0.000000 15 O 3.315392 4.870025 6.106849 3.795244 0.000000 16 H 1.080731 3.717270 5.560752 1.799589 3.130451 17 H 4.021980 5.613796 5.939126 5.102422 4.357022 18 O 4.880920 6.718668 7.434023 5.716051 2.618034 19 S 4.018099 5.574432 6.360179 4.752110 1.407704 16 17 18 19 16 H 0.000000 17 H 3.724751 0.000000 18 O 4.369353 3.390265 0.000000 19 S 3.746751 3.591386 1.408298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5941674 0.5658227 0.5162663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5822220374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130081349600E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 -0.000022487 -0.000032061 -0.000024837 2 6 0.000007614 0.000002232 0.000033080 3 6 0.000084584 0.000001409 0.000114040 4 6 0.000113243 0.000001618 0.000068875 5 6 0.000101066 -0.000037773 0.000028922 6 6 0.000029751 -0.000044019 -0.000011139 7 1 0.000023699 0.000001779 0.000020232 8 1 -0.000010666 0.000000473 -0.000003856 9 1 -0.000002768 0.000003065 0.000002552 10 6 0.000173727 0.000041471 0.000199785 11 6 0.000138753 0.000023920 0.000065930 12 1 0.000011537 -0.000005822 0.000003403 13 1 0.000000208 -0.000005957 -0.000002626 14 1 0.000012872 0.000001008 0.000003784 15 8 -0.000417420 0.000070875 -0.000040112 16 1 0.000013496 0.000004116 0.000006978 17 1 0.000013696 0.000004365 0.000020247 18 8 0.000208374 -0.000122105 -0.000149443 19 16 -0.000479278 0.000091407 -0.000335815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479278 RMS 0.000116017 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030199738 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.50317 # 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 2.724758 -1.196565 -0.542466 2 6 0 1.622775 -1.544761 0.149322 3 6 0 0.799356 -0.552414 0.862036 4 6 0 1.199466 0.874420 0.737902 5 6 0 2.430088 1.164956 -0.017805 6 6 0 3.146065 0.197093 -0.621525 7 1 0 -0.888662 -0.278684 2.153101 8 1 0 3.336842 -1.933257 -1.060833 9 1 0 1.299620 -2.583200 0.221214 10 6 0 -0.260357 -0.950192 1.586254 11 6 0 0.484298 1.878745 1.271659 12 1 0 2.730397 2.212040 -0.068624 13 1 0 4.053238 0.414531 -1.182393 14 1 0 0.760212 2.919384 1.179375 15 8 0 -2.005826 1.268939 -0.865248 16 1 0 -0.434375 1.737389 1.823042 17 1 0 -0.562428 -1.982696 1.684482 18 8 0 -3.182755 -0.984336 -0.237595 19 16 0 -2.287680 -0.110003 -0.883620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436982 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 4.600586 3.453317 2.142704 2.773575 4.220311 8 H 1.089067 2.133876 3.470301 3.960666 3.392496 9 H 2.130019 1.089933 2.187466 3.497447 3.922213 10 C 3.674651 2.442227 1.343767 2.485960 3.779596 11 C 4.215239 3.778381 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394029 3.962628 3.470309 2.134014 14 H 4.874958 4.661932 3.486491 2.137690 2.701804 15 O 5.344279 4.702447 3.764291 3.605501 4.517334 16 H 4.917706 4.219682 2.772873 2.142821 3.452759 17 H 4.047579 2.706219 2.139294 3.487607 4.664831 18 O 5.919181 4.853546 4.153668 4.859057 6.014297 19 S 5.140188 4.291522 3.573910 3.969712 4.963113 6 7 8 9 10 6 C 0.000000 7 H 4.919749 0.000000 8 H 2.183525 5.560743 0.000000 9 H 3.442324 3.719080 2.493259 0.000000 10 C 4.218325 1.080279 4.573109 2.638859 0.000000 11 C 3.673840 2.704895 5.301781 4.655871 2.942169 12 H 2.130374 4.923145 4.305316 5.012530 4.656495 13 H 1.088492 6.002369 2.457663 4.305684 5.304241 14 H 4.043068 3.727541 5.933437 5.611368 4.022527 15 O 5.267849 3.571221 6.231887 5.190891 3.739126 16 H 4.600866 2.092814 6.001038 4.923422 2.703598 17 H 4.880786 1.797133 4.769015 2.443150 1.080260 18 O 6.449585 3.387659 6.639527 4.781063 3.444997 19 S 5.448724 3.347742 5.915311 4.495118 3.303973 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572049 2.494280 0.000000 14 H 1.080544 2.437102 4.764059 0.000000 15 O 3.337507 4.894472 6.127222 3.815156 0.000000 16 H 1.080723 3.717455 5.560689 1.799570 3.148938 17 H 4.022037 5.613546 5.938859 5.102440 4.376946 18 O 4.891049 6.723894 7.430280 5.726589 2.618465 19 S 4.035369 5.589025 6.369587 4.766841 1.407573 16 17 18 19 16 H 0.000000 17 H 3.724867 0.000000 18 O 4.382649 3.399591 0.000000 19 S 3.764787 3.616438 1.408178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5860904 0.5632100 0.5144165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3047672739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130611538493E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021216 -0.000031557 -0.000021481 2 6 0.000008168 0.000000810 0.000033456 3 6 0.000078814 -0.000001357 0.000110247 4 6 0.000104390 -0.000000189 0.000062409 5 6 0.000093500 -0.000036798 0.000025670 6 6 0.000027416 -0.000042602 -0.000010273 7 1 0.000023182 0.000001273 0.000019036 8 1 -0.000010134 0.000000467 -0.000003302 9 1 -0.000002467 0.000002783 0.000002693 10 6 0.000169398 0.000037743 0.000190767 11 6 0.000124808 0.000021378 0.000054233 12 1 0.000010639 -0.000005560 0.000002996 13 1 0.000000130 -0.000005702 -0.000002400 14 1 0.000011407 0.000000810 0.000002630 15 8 -0.000401197 0.000065515 -0.000029506 16 1 0.000012119 0.000003776 0.000005798 17 1 0.000013619 0.000004042 0.000019533 18 8 0.000210805 -0.000107266 -0.000152657 19 16 -0.000453381 0.000092431 -0.000309848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453381 RMS 0.000110246 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032616398 at pt 286 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.77249 # 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 2.723720 -1.198593 -0.543919 2 6 0 1.623390 -1.545159 0.151294 3 6 0 0.804912 -0.551862 0.868384 4 6 0 1.205769 0.874543 0.741693 5 6 0 2.435626 1.163069 -0.016072 6 6 0 3.148047 0.194203 -0.622376 7 1 0 -0.875547 -0.275974 2.168654 8 1 0 3.332243 -1.935952 -1.065482 9 1 0 1.298029 -2.582932 0.222946 10 6 0 -0.250737 -0.948436 1.599085 11 6 0 0.491846 1.880079 1.274782 12 1 0 2.738269 2.209493 -0.066325 13 1 0 4.054532 0.410140 -1.184938 14 1 0 0.768458 2.920377 1.181009 15 8 0 -2.023984 1.273898 -0.866604 16 1 0 -0.426337 1.740063 1.827305 17 1 0 -0.553482 -1.980578 1.699019 18 8 0 -3.176521 -0.993318 -0.242211 19 16 0 -2.296576 -0.106673 -0.891987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468742 1.473351 0.000000 4 C 2.873128 2.525458 1.487067 0.000000 5 C 2.437021 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469006 1.346793 7 H 4.600435 3.453296 2.142605 2.773407 4.219922 8 H 1.089049 2.133880 3.470295 3.960638 3.392509 9 H 2.130040 1.089939 2.187464 3.497391 3.922217 10 C 3.674566 2.442238 1.343722 2.485917 3.779382 11 C 4.215111 3.778210 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498090 2.187131 1.090468 13 H 2.184030 3.393989 3.962526 3.470306 2.134012 14 H 4.874868 4.661784 3.486475 2.137680 2.701959 15 O 5.362651 4.720861 3.787642 3.630070 4.541344 16 H 4.917445 4.219369 2.772801 2.142767 3.452795 17 H 4.047509 2.706255 2.139257 3.487572 4.664636 18 O 5.911515 4.847527 4.156935 4.864302 6.016422 19 S 5.149448 4.303929 3.593929 3.987244 4.977269 6 7 8 9 10 6 C 0.000000 7 H 4.919372 0.000000 8 H 2.183536 5.560635 0.000000 9 H 3.442327 3.719176 2.493323 0.000000 10 C 4.218085 1.080278 4.573057 2.638941 0.000000 11 C 3.673798 2.705057 5.301584 4.655616 2.942294 12 H 2.130377 4.922636 4.305326 5.012515 4.656207 13 H 1.088494 6.001917 2.457665 4.305685 5.303946 14 H 4.043101 3.727581 5.933266 5.611126 4.022593 15 O 5.289167 3.596359 6.247548 5.205576 3.763349 16 H 4.600743 2.093494 6.000686 4.922976 2.703876 17 H 4.880560 1.797208 4.768996 2.443300 1.080259 18 O 6.446308 3.409008 6.627997 4.771251 3.457253 19 S 5.459591 3.378685 5.921146 4.505121 3.331586 11 12 13 14 15 11 C 0.000000 12 H 2.636949 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080522 2.437489 4.764166 0.000000 15 O 3.358927 4.918825 6.147826 3.834232 0.000000 16 H 1.080715 3.717651 5.560619 1.799548 3.166532 17 H 4.022109 5.613267 5.938563 5.102472 4.397319 18 O 4.900469 6.728572 7.426073 5.736324 2.618869 19 S 4.051835 5.603215 6.378831 4.780667 1.407454 16 17 18 19 16 H 0.000000 17 H 3.725023 0.000000 18 O 4.395199 3.409309 0.000000 19 S 3.781901 3.641869 1.408067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5781720 0.5606604 0.5125926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0329136029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131114282624E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-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 -0.000019937 -0.000031111 -0.000018179 2 6 0.000008411 -0.000000430 0.000033540 3 6 0.000072980 -0.000003465 0.000105859 4 6 0.000096030 -0.000001556 0.000056277 5 6 0.000086538 -0.000035805 0.000022657 6 6 0.000025423 -0.000041384 -0.000009278 7 1 0.000022510 0.000000874 0.000017741 8 1 -0.000009590 0.000000425 -0.000002762 9 1 -0.000002212 0.000002538 0.000002798 10 6 0.000163808 0.000034767 0.000180642 11 6 0.000112310 0.000019152 0.000043698 12 1 0.000009818 -0.000005320 0.000002618 13 1 0.000000087 -0.000005486 -0.000002163 14 1 0.000010115 0.000000596 0.000001627 15 8 -0.000386372 0.000059293 -0.000019867 16 1 0.000010889 0.000003479 0.000004731 17 1 0.000013392 0.000003818 0.000018679 18 8 0.000212460 -0.000093236 -0.000155750 19 16 -0.000426657 0.000092853 -0.000282868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426657 RMS 0.000104544 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035219118 at pt 286 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.04180 # 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 2.722714 -1.200699 -0.545236 2 6 0 1.624039 -1.545647 0.153379 3 6 0 0.810453 -0.551399 0.874725 4 6 0 1.211905 0.874595 0.745285 5 6 0 2.441041 1.161119 -0.014449 6 6 0 3.149996 0.191241 -0.623189 7 1 0 -0.862332 -0.273371 2.184248 8 1 0 3.327723 -1.938722 -1.069902 9 1 0 1.296518 -2.582758 0.224863 10 6 0 -0.241042 -0.946778 1.611954 11 6 0 0.499024 1.881352 1.277413 12 1 0 2.745967 2.206887 -0.064206 13 1 0 4.055820 0.405676 -1.187392 14 1 0 0.776210 2.921325 1.181980 15 8 0 -2.042419 1.279018 -0.867568 16 1 0 -0.418729 1.742674 1.830970 17 1 0 -0.544357 -1.978576 1.713712 18 8 0 -3.169890 -1.002289 -0.247160 19 16 0 -2.305298 -0.103175 -0.900178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873123 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 4.600280 3.453282 2.142513 2.773247 4.219515 8 H 1.089031 2.133884 3.470286 3.960599 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922221 10 C 3.674479 2.442256 1.343679 2.485875 3.779152 11 C 4.214960 3.778020 2.485443 1.343473 2.441122 12 H 3.441450 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134010 14 H 4.874754 4.661617 3.486458 2.137670 2.702116 15 O 5.381393 4.739618 3.811154 3.654515 4.565428 16 H 4.917160 4.219036 2.772736 2.142718 3.452834 17 H 4.047431 2.706291 2.139216 3.487535 4.664422 18 O 5.903474 4.841222 4.159935 4.869063 6.018059 19 S 5.158629 4.316295 3.613737 4.004286 4.991061 6 7 8 9 10 6 C 0.000000 7 H 4.918978 0.000000 8 H 2.183548 5.560525 0.000000 9 H 3.442332 3.719287 2.493389 0.000000 10 C 4.217831 1.080277 4.573006 2.639042 0.000000 11 C 3.673747 2.705267 5.301357 4.655335 2.942437 12 H 2.130383 4.922098 4.305339 5.012501 4.655894 13 H 1.088497 6.001440 2.457668 4.305689 5.303631 14 H 4.043124 3.727659 5.933063 5.610858 4.022673 15 O 5.310759 3.621615 6.263642 5.220654 3.787764 16 H 4.600613 2.094284 6.000303 4.922501 2.704199 17 H 4.880314 1.797286 4.768973 2.443467 1.080260 18 O 6.442583 3.430435 6.616100 4.761249 3.469515 19 S 5.470251 3.409516 5.926969 4.515211 3.359111 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080501 2.437897 4.764268 0.000000 15 O 3.379746 4.943175 6.168755 3.852595 0.000000 16 H 1.080707 3.717861 5.560545 1.799524 3.183308 17 H 4.022194 5.612961 5.938241 5.102516 4.418044 18 O 4.909240 6.732730 7.421408 5.745336 2.619247 19 S 4.067489 5.616985 6.387899 4.793607 1.407347 16 17 18 19 16 H 0.000000 17 H 3.725216 0.000000 18 O 4.407077 3.419295 0.000000 19 S 3.798087 3.667487 1.407962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704379 0.5581769 0.5107935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7668900282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131590052704E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 -0.000018636 -0.000030705 -0.000014931 2 6 0.000008359 -0.000001494 0.000033334 3 6 0.000067110 -0.000004942 0.000100860 4 6 0.000088133 -0.000002510 0.000050445 5 6 0.000080120 -0.000034790 0.000019849 6 6 0.000023736 -0.000040338 -0.000008172 7 1 0.000021679 0.000000581 0.000016371 8 1 -0.000009031 0.000000348 -0.000002234 9 1 -0.000002001 0.000002326 0.000002869 10 6 0.000156946 0.000032460 0.000169534 11 6 0.000101137 0.000017234 0.000034230 12 1 0.000009064 -0.000005101 0.000002265 13 1 0.000000075 -0.000005305 -0.000001914 14 1 0.000008985 0.000000376 0.000000767 15 8 -0.000372693 0.000051997 -0.000010969 16 1 0.000009795 0.000003226 0.000003767 17 1 0.000013011 0.000003675 0.000017692 18 8 0.000213389 -0.000079858 -0.000158673 19 16 -0.000399178 0.000092819 -0.000255088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399178 RMS 0.000098911 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038072281 at pt 286 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.31111 # 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 2.721743 -1.202895 -0.546402 2 6 0 1.624707 -1.546220 0.155569 3 6 0 0.815954 -0.551006 0.881023 4 6 0 1.217884 0.874589 0.748670 5 6 0 2.446353 1.159099 -0.012937 6 6 0 3.151929 0.188192 -0.623952 7 1 0 -0.849097 -0.270820 2.199768 8 1 0 3.323288 -1.941591 -1.074058 9 1 0 1.295059 -2.582671 0.226960 10 6 0 -0.231342 -0.945177 1.624775 11 6 0 0.505868 1.882583 1.279566 12 1 0 2.753519 2.204216 -0.062270 13 1 0 4.057128 0.401113 -1.189736 14 1 0 0.783532 2.922240 1.182326 15 8 0 -2.061199 1.284294 -0.868125 16 1 0 -0.411515 1.745251 1.834054 17 1 0 -0.535145 -1.976642 1.728462 18 8 0 -3.162852 -1.011276 -0.252472 19 16 0 -2.313807 -0.099521 -0.908146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873107 2.525389 1.487073 0.000000 5 C 2.437098 2.832358 2.526227 1.473135 0.000000 6 C 1.458150 2.438903 2.875438 2.468960 1.346788 7 H 4.600120 3.453274 2.142426 2.773095 4.219090 8 H 1.089013 2.133888 3.470273 3.960548 3.392533 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442281 1.343640 2.485833 3.778906 11 C 4.214787 3.777811 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393909 3.962294 3.470289 2.134009 14 H 4.874619 4.661432 3.486441 2.137661 2.702276 15 O 5.400569 4.758746 3.834821 3.678895 4.589667 16 H 4.916853 4.218684 2.772678 2.142674 3.452877 17 H 4.047345 2.706329 2.139173 3.487495 4.664191 18 O 5.895046 4.834603 4.162639 4.873358 6.019227 19 S 5.167693 4.328547 3.633231 4.020792 5.004463 6 7 8 9 10 6 C 0.000000 7 H 4.918567 0.000000 8 H 2.183561 5.560415 0.000000 9 H 3.442339 3.719412 2.493460 0.000000 10 C 4.217562 1.080275 4.572957 2.639161 0.000000 11 C 3.673687 2.705522 5.301104 4.655028 2.942596 12 H 2.130391 4.921531 4.305353 5.012488 4.655555 13 H 1.088499 6.000939 2.457674 4.305695 5.303295 14 H 4.043138 3.727774 5.932832 5.610564 4.022766 15 O 5.332707 3.646854 6.280242 5.236133 3.812279 16 H 4.600474 2.095178 5.999890 4.921997 2.704564 17 H 4.880049 1.797366 4.768947 2.443650 1.080263 18 O 6.438415 3.451844 6.603825 4.751011 3.481692 19 S 5.480677 3.440036 5.932756 4.525308 3.386367 11 12 13 14 15 11 C 0.000000 12 H 2.637405 0.000000 13 H 4.572051 2.494344 0.000000 14 H 1.080482 2.438326 4.764367 0.000000 15 O 3.400052 4.967612 6.190102 3.870363 0.000000 16 H 1.080698 3.718082 5.560466 1.799497 3.199329 17 H 4.022292 5.612629 5.937892 5.102570 4.439010 18 O 4.917425 6.736395 7.416294 5.753707 2.619601 19 S 4.082326 5.630320 6.396775 4.805686 1.407251 16 17 18 19 16 H 0.000000 17 H 3.725443 0.000000 18 O 4.418358 3.429413 0.000000 19 S 3.813339 3.693091 1.407865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629152 0.5557629 0.5090183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5069832934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132039236455E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-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 -0.000017309 -0.000030317 -0.000011758 2 6 0.000008031 -0.000002393 0.000032853 3 6 0.000061252 -0.000005825 0.000095298 4 6 0.000080676 -0.000003080 0.000044863 5 6 0.000074201 -0.000033749 0.000017230 6 6 0.000022326 -0.000039437 -0.000006966 7 1 0.000020695 0.000000386 0.000014947 8 1 -0.000008455 0.000000239 -0.000001722 9 1 -0.000001830 0.000002148 0.000002902 10 6 0.000148885 0.000030734 0.000157641 11 6 0.000091180 0.000015619 0.000025747 12 1 0.000008368 -0.000004903 0.000001933 13 1 0.000000091 -0.000005154 -0.000001655 14 1 0.000008005 0.000000162 0.000000036 15 8 -0.000359914 0.000043450 -0.000002611 16 1 0.000008826 0.000003013 0.000002892 17 1 0.000012489 0.000003601 0.000016600 18 8 0.000213653 -0.000066992 -0.000161396 19 16 -0.000371168 0.000092498 -0.000226837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371168 RMS 0.000093377 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041245057 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.58042 # 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 2.720807 -1.205195 -0.547402 2 6 0 1.625373 -1.546873 0.157857 3 6 0 0.821385 -0.550659 0.887241 4 6 0 1.223712 0.874538 0.751836 5 6 0 2.451579 1.157006 -0.011537 6 6 0 3.153863 0.185039 -0.624653 7 1 0 -0.835924 -0.268266 2.215103 8 1 0 3.318948 -1.944585 -1.077914 9 1 0 1.293620 -2.582659 0.229229 10 6 0 -0.221706 -0.943589 1.637464 11 6 0 0.512415 1.883791 1.281252 12 1 0 2.760956 2.201470 -0.060524 13 1 0 4.058481 0.396417 -1.191946 14 1 0 0.790487 2.923138 1.182083 15 8 0 -2.080384 1.289718 -0.868248 16 1 0 -0.404661 1.747829 1.836569 17 1 0 -0.525941 -1.974727 1.743168 18 8 0 -3.155395 -1.020306 -0.258179 19 16 0 -2.322061 -0.095722 -0.915846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468688 1.473377 0.000000 4 C 2.873082 2.525346 1.487074 0.000000 5 C 2.437136 2.832361 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 4.599957 3.453271 2.142344 2.772950 4.218650 8 H 1.088996 2.133893 3.470257 3.960486 3.392544 9 H 2.130123 1.089958 2.187467 3.497173 3.922236 10 C 3.674297 2.442313 1.343603 2.485791 3.778645 11 C 4.214594 3.777584 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497771 2.187188 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.874463 4.661230 3.486424 2.137652 2.702439 15 O 5.420236 4.778260 3.858625 3.703254 4.614136 16 H 4.916525 4.218314 2.772627 2.142634 3.452923 17 H 4.047253 2.706367 2.139128 3.487454 4.663944 18 O 5.886220 4.827640 4.165013 4.877207 6.019941 19 S 5.176601 4.340612 3.652306 4.036715 5.017443 6 7 8 9 10 6 C 0.000000 7 H 4.918140 0.000000 8 H 2.183574 5.560302 0.000000 9 H 3.442350 3.719552 2.493534 0.000000 10 C 4.217279 1.080273 4.572909 2.639297 0.000000 11 C 3.673620 2.705817 5.300826 4.654697 2.942770 12 H 2.130402 4.920936 4.305370 5.012477 4.655194 13 H 1.088501 6.000416 2.457683 4.305705 5.302941 14 H 4.043146 3.727922 5.932573 5.610247 4.022870 15 O 5.355091 3.671926 6.297417 5.252014 3.836787 16 H 4.600329 2.096166 5.999450 4.921466 2.704967 17 H 4.879767 1.797449 4.768918 2.443848 1.080268 18 O 6.433810 3.473130 6.591159 4.740490 3.493692 19 S 5.490844 3.470045 5.938479 4.535328 3.413175 11 12 13 14 15 11 C 0.000000 12 H 2.637653 0.000000 13 H 4.572043 2.494375 0.000000 14 H 1.080463 2.438774 4.764464 0.000000 15 O 3.419923 4.992221 6.211958 3.887649 0.000000 16 H 1.080690 3.718317 5.560383 1.799468 3.214645 17 H 4.022401 5.612274 5.937520 5.102635 4.460088 18 O 4.925085 6.739593 7.410738 5.761519 2.619933 19 S 4.096335 5.643201 6.405446 4.816926 1.407166 16 17 18 19 16 H 0.000000 17 H 3.725702 0.000000 18 O 4.429117 3.439526 0.000000 19 S 3.827648 3.718476 1.407775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556329 0.5534226 0.5072668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2535645439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132462282988E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-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 -0.000015973 -0.000029928 -0.000008685 2 6 0.000007447 -0.000003132 0.000032115 3 6 0.000055472 -0.000006165 0.000089230 4 6 0.000073656 -0.000003306 0.000039534 5 6 0.000068740 -0.000032678 0.000014795 6 6 0.000021168 -0.000038655 -0.000005677 7 1 0.000019579 0.000000277 0.000013506 8 1 -0.000007866 0.000000101 -0.000001236 9 1 -0.000001696 0.000002001 0.000002906 10 6 0.000139775 0.000029504 0.000145219 11 6 0.000082324 0.000014294 0.000018153 12 1 0.000007728 -0.000004724 0.000001623 13 1 0.000000128 -0.000005032 -0.000001388 14 1 0.000007157 -0.000000039 -0.000000582 15 8 -0.000347797 0.000033467 0.000005367 16 1 0.000007972 0.000002841 0.000002101 17 1 0.000011839 0.000003578 0.000015431 18 8 0.000213293 -0.000054567 -0.000163861 19 16 -0.000342944 0.000092162 -0.000198549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347797 RMS 0.000088002 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044810208 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.84973 # 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 2.719909 -1.207611 -0.548219 2 6 0 1.626017 -1.547597 0.160233 3 6 0 0.826714 -0.550336 0.893339 4 6 0 1.229395 0.874457 0.754769 5 6 0 2.456737 1.154835 -0.010253 6 6 0 3.155815 0.181765 -0.625277 7 1 0 -0.822902 -0.265652 2.230137 8 1 0 3.314711 -1.947727 -1.081432 9 1 0 1.292166 -2.582713 0.231658 10 6 0 -0.212209 -0.941970 1.649935 11 6 0 0.518696 1.884999 1.282477 12 1 0 2.768304 2.198643 -0.058970 13 1 0 4.059909 0.391561 -1.193997 14 1 0 0.797137 2.924034 1.181277 15 8 0 -2.100024 1.295274 -0.867894 16 1 0 -0.398139 1.750441 1.838520 17 1 0 -0.516845 -1.972781 1.757730 18 8 0 -3.147507 -1.029405 -0.264310 19 16 0 -2.330019 -0.091790 -0.923238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.599789 3.453273 2.142267 2.772812 4.218194 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130157 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778371 11 C 4.214383 3.777342 2.485390 1.343415 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393832 3.962031 3.470256 2.134009 14 H 4.874289 4.661015 3.486407 2.137644 2.702606 15 O 5.440439 4.798160 3.882527 3.727620 4.638894 16 H 4.916179 4.217928 2.772582 2.142599 3.452973 17 H 4.047154 2.706406 2.139081 3.487413 4.663682 18 O 5.876984 4.820301 4.167025 4.880624 6.020216 19 S 5.185313 4.352414 3.670856 4.052009 5.029975 6 7 8 9 10 6 C 0.000000 7 H 4.917699 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442363 3.719704 2.493612 0.000000 10 C 4.216984 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706149 5.300524 4.654345 2.942957 12 H 2.130415 4.920318 4.305389 5.012466 4.654811 13 H 1.088504 5.999872 2.457694 4.305717 5.302569 14 H 4.043147 3.728100 5.932291 5.609910 4.022984 15 O 5.377974 3.696664 6.315220 5.268277 3.861161 16 H 4.600177 2.097241 5.998985 4.920910 2.705404 17 H 4.879469 1.797534 4.768887 2.444060 1.080275 18 O 6.428772 3.494192 6.578090 4.729635 3.505418 19 S 5.500727 3.499344 5.944115 4.545185 3.439352 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439242 4.764559 0.000000 15 O 3.439413 5.017076 6.234405 3.904549 0.000000 16 H 1.080683 3.718563 5.560297 1.799437 3.229283 17 H 4.022521 5.611896 5.937126 5.102709 4.481131 18 O 4.932276 6.742350 7.404749 5.768849 2.620242 19 S 4.109508 5.655612 6.413900 4.827348 1.407092 16 17 18 19 16 H 0.000000 17 H 3.725989 0.000000 18 O 4.439422 3.449491 0.000000 19 S 3.841001 3.743437 1.407691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486213 0.5511609 0.5055395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0071173096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\xylene exo IRC pm6.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132859808292E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.48D-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 -0.000014644 -0.000029515 -0.000005762 2 6 0.000006630 -0.000003716 0.000031152 3 6 0.000049835 -0.000006035 0.000082795 4 6 0.000067064 -0.000003231 0.000034451 5 6 0.000063718 -0.000031586 0.000012552 6 6 0.000020219 -0.000037975 -0.000004342 7 1 0.000018349 0.000000243 0.000012070 8 1 -0.000007266 -0.000000058 -0.000000781 9 1 -0.000001595 0.000001890 0.000002878 10 6 0.000129842 0.000028694 0.000132556 11 6 0.000074462 0.000013249 0.000011351 12 1 0.000007143 -0.000004564 0.000001339 13 1 0.000000185 -0.000004933 -0.000001114 14 1 0.000006433 -0.000000217 -0.000001104 15 8 -0.000336124 0.000021909 0.000013088 16 1 0.000007220 0.000002703 0.000001384 17 1 0.000011078 0.000003600 0.000014209 18 8 0.000212429 -0.000042443 -0.000166088 19 16 -0.000314980 0.000091985 -0.000170634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336124 RMS 0.000082868 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048887841 at pt 381 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.11904 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11904 2 -0.00952 -11.84973 3 -0.00948 -11.58042 4 -0.00943 -11.31111 5 -0.00938 -11.04180 6 -0.00933 -10.77249 7 -0.00928 -10.50317 8 -0.00922 -10.23386 9 -0.00917 -9.96455 10 -0.00910 -9.69524 11 -0.00904 -9.42593 12 -0.00897 -9.15662 13 -0.00890 -8.88731 14 -0.00882 -8.61800 15 -0.00874 -8.34868 16 -0.00865 -8.07936 17 -0.00856 -7.81004 18 -0.00846 -7.54071 19 -0.00835 -7.27138 20 -0.00823 -7.00205 21 -0.00811 -6.73272 22 -0.00798 -6.46339 23 -0.00784 -6.19406 24 -0.00768 -5.92472 25 -0.00752 -5.65539 26 -0.00735 -5.38606 27 -0.00716 -5.11673 28 -0.00695 -4.84741 29 -0.00673 -4.57808 30 -0.00649 -4.30875 31 -0.00623 -4.03943 32 -0.00595 -3.77011 33 -0.00564 -3.50079 34 -0.00531 -3.23147 35 -0.00494 -2.96216 36 -0.00455 -2.69285 37 -0.00411 -2.42354 38 -0.00365 -2.15424 39 -0.00315 -1.88494 40 -0.00262 -1.61564 41 -0.00207 -1.34635 42 -0.00151 -1.07705 43 -0.00098 -0.80777 44 -0.00050 -0.53850 45 -0.00015 -0.26926 46 0.00000 0.00000 47 -0.00020 0.26925 48 -0.00092 0.53845 49 -0.00238 0.80770 50 -0.00480 1.07697 51 -0.00831 1.34627 52 -0.01289 1.61557 53 -0.01837 1.88488 54 -0.02449 2.15420 55 -0.03094 2.42350 56 -0.03738 2.69280 57 -0.04350 2.96207 58 -0.04901 3.23126 59 -0.05369 3.50023 60 -0.05743 3.76876 61 -0.06032 4.03689 62 -0.06254 4.30512 63 -0.06427 4.57340 64 -0.06564 4.84171 65 -0.06675 5.11033 66 -0.06768 5.37921 67 -0.06846 5.64818 68 -0.06912 5.91715 69 -0.06967 6.18607 70 -0.07015 6.45494 71 -0.07056 6.72384 72 -0.07093 6.99281 73 -0.07126 7.26188 74 -0.07156 7.53103 75 -0.07184 7.80022 76 -0.07210 8.06945 77 -0.07234 8.33870 78 -0.07257 8.60796 79 -0.07278 8.87723 80 -0.07299 9.14651 81 -0.07318 9.41580 82 -0.07336 9.68510 83 -0.07353 9.95440 84 -0.07370 10.22371 85 -0.07385 10.49303 86 -0.07400 10.76236 87 -0.07414 11.03168 88 -0.07427 11.30101 89 -0.07439 11.57034 90 -0.07450 11.83967 91 -0.07460 12.10900 92 -0.07470 12.37834 93 -0.07479 12.64767 94 -0.07487 12.91700 95 -0.07494 13.18633 96 -0.07500 13.45566 97 -0.07506 13.72500 98 -0.07510 13.99433 99 -0.07514 14.26366 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719909 -1.207611 -0.548219 2 6 0 1.626017 -1.547597 0.160233 3 6 0 0.826714 -0.550336 0.893339 4 6 0 1.229395 0.874457 0.754769 5 6 0 2.456737 1.154835 -0.010253 6 6 0 3.155815 0.181765 -0.625277 7 1 0 -0.822902 -0.265652 2.230137 8 1 0 3.314711 -1.947727 -1.081432 9 1 0 1.292166 -2.582713 0.231658 10 6 0 -0.212209 -0.941970 1.649935 11 6 0 0.518696 1.884999 1.282477 12 1 0 2.768304 2.198643 -0.058970 13 1 0 4.059909 0.391561 -1.193997 14 1 0 0.797137 2.924034 1.181277 15 8 0 -2.100024 1.295274 -0.867894 16 1 0 -0.398139 1.750441 1.838520 17 1 0 -0.516845 -1.972781 1.757730 18 8 0 -3.147507 -1.029405 -0.264310 19 16 0 -2.330019 -0.091790 -0.923238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.599789 3.453273 2.142267 2.772812 4.218194 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130157 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778371 11 C 4.214383 3.777342 2.485390 1.343415 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393832 3.962031 3.470256 2.134009 14 H 4.874289 4.661015 3.486407 2.137644 2.702606 15 O 5.440439 4.798160 3.882527 3.727620 4.638894 16 H 4.916179 4.217928 2.772582 2.142599 3.452973 17 H 4.047154 2.706406 2.139081 3.487413 4.663682 18 O 5.876984 4.820301 4.167025 4.880624 6.020216 19 S 5.185313 4.352414 3.670856 4.052009 5.029975 6 7 8 9 10 6 C 0.000000 7 H 4.917699 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442363 3.719704 2.493612 0.000000 10 C 4.216984 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706149 5.300524 4.654345 2.942957 12 H 2.130415 4.920318 4.305389 5.012466 4.654811 13 H 1.088504 5.999872 2.457694 4.305717 5.302569 14 H 4.043147 3.728100 5.932291 5.609910 4.022984 15 O 5.377974 3.696664 6.315220 5.268277 3.861161 16 H 4.600177 2.097241 5.998985 4.920910 2.705404 17 H 4.879469 1.797534 4.768887 2.444060 1.080275 18 O 6.428772 3.494192 6.578090 4.729635 3.505418 19 S 5.500727 3.499344 5.944115 4.545185 3.439352 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439242 4.764559 0.000000 15 O 3.439413 5.017076 6.234405 3.904549 0.000000 16 H 1.080683 3.718563 5.560297 1.799437 3.229283 17 H 4.022521 5.611896 5.937126 5.102709 4.481131 18 O 4.932276 6.742350 7.404749 5.768849 2.620242 19 S 4.109508 5.655612 6.413900 4.827348 1.407092 16 17 18 19 16 H 0.000000 17 H 3.725989 0.000000 18 O 4.439422 3.449491 0.000000 19 S 3.841001 3.743437 1.407691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486213 0.5511609 0.5055395 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54388 -0.52774 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09441 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21171 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 1 1 C 1S 0.00047 -0.00167 0.33618 0.37055 -0.17394 2 1PX -0.00041 0.00043 -0.07567 -0.00356 0.09961 3 1PY 0.00016 -0.00057 0.07560 0.06485 0.09167 4 1PZ 0.00024 -0.00034 0.06443 0.01260 -0.05578 5 2 C 1S 0.00183 -0.00153 0.35225 0.13571 -0.37736 6 1PX -0.00111 -0.00026 0.03269 0.15540 0.02772 7 1PY 0.00075 -0.00099 0.11395 0.00315 -0.01096 8 1PZ 0.00048 0.00010 -0.00441 -0.10904 -0.02395 9 3 C 1S 0.00643 -0.00296 0.39372 -0.30492 -0.30154 10 1PX -0.00367 -0.00047 0.05092 0.13524 0.05269 11 1PY 0.00053 -0.00185 0.02766 -0.06454 0.19654 12 1PZ -0.00009 0.00063 -0.03498 -0.10612 -0.01630 13 4 C 1S 0.00386 -0.00533 0.38986 -0.29952 0.30710 14 1PX -0.00204 0.00121 0.02753 0.14920 0.05660 15 1PY -0.00083 -0.00012 -0.05775 -0.03278 0.19506 16 1PZ 0.00025 0.00030 -0.02543 -0.10124 -0.02118 17 5 C 1S 0.00078 -0.00284 0.34854 0.13741 0.38019 18 1PX -0.00061 0.00091 -0.03777 0.12330 -0.03275 19 1PY -0.00027 0.00062 -0.11144 -0.10146 0.00985 20 1PZ 0.00023 -0.00031 0.00760 -0.09676 0.01987 21 6 C 1S 0.00035 -0.00193 0.33320 0.36821 0.17402 22 1PX -0.00031 0.00079 -0.10425 -0.04048 -0.03151 23 1PY -0.00003 -0.00007 -0.01362 -0.05045 0.13789 24 1PZ 0.00016 -0.00048 0.06762 0.01929 0.04070 25 7 H 1S 0.00616 0.00045 0.06764 -0.14910 -0.08898 26 8 H 1S 0.00006 -0.00043 0.09944 0.14388 -0.07032 27 9 H 1S 0.00088 -0.00017 0.11036 0.03127 -0.17436 28 10 C 1S 0.00876 0.00085 0.18957 -0.33641 -0.30290 29 1PX -0.00222 -0.00186 0.08298 -0.07287 -0.08441 30 1PY 0.00210 -0.00147 0.03577 -0.06504 0.02143 31 1PZ -0.00341 -0.00006 -0.06028 0.05114 0.06867 32 11 C 1S 0.00335 -0.00439 0.18746 -0.33189 0.30928 33 1PX -0.00078 0.00031 0.05328 -0.03030 0.08662 34 1PY -0.00167 0.00154 -0.08339 0.10053 -0.03995 35 1PZ -0.00039 0.00107 -0.04058 0.02539 -0.05794 36 12 H 1S 0.00022 -0.00097 0.10883 0.03206 0.17538 37 13 H 1S 0.00003 -0.00051 0.09808 0.14232 0.06974 38 14 H 1S 0.00086 -0.00149 0.06205 -0.11235 0.13978 39 15 O 1S 0.45222 -0.58341 -0.00963 0.00777 0.00064 40 1PX -0.06270 0.01654 0.00245 -0.00409 -0.00030 41 1PY -0.25287 0.17719 0.00330 -0.00235 0.00049 42 1PZ 0.01167 0.02095 0.00143 -0.00326 0.00007 43 16 H 1S 0.00314 -0.00276 0.06710 -0.14767 0.09166 44 17 H 1S 0.00397 0.00184 0.06263 -0.11389 -0.13684 45 18 O 1S 0.44705 0.58727 -0.00012 0.00484 0.00609 46 1PX 0.13797 0.11210 0.00086 -0.00146 -0.00103 47 1PY 0.19343 0.10666 -0.00113 0.00189 0.00156 48 1PZ -0.10363 -0.09519 0.00112 -0.00297 -0.00198 49 19 S 1S 0.63384 0.00292 -0.00392 0.00334 0.00033 50 1PX -0.11932 -0.19760 0.00407 -0.00784 -0.00539 51 1PY 0.09406 -0.43738 -0.00510 0.00318 0.00044 52 1PZ 0.14576 0.11425 0.00275 -0.00513 -0.00190 53 1D 0 -0.04960 0.02132 0.00079 -0.00100 -0.00031 54 1D+1 -0.03139 -0.03208 0.00024 -0.00068 -0.00054 55 1D-1 -0.03579 -0.04022 0.00008 -0.00047 -0.00024 56 1D+2 -0.06675 0.04805 0.00120 -0.00121 -0.00012 57 1D-2 0.07007 0.02652 -0.00049 0.00080 0.00074 6 7 8 9 10 O O O O O Eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 1 1 C 1S 0.28836 0.28464 0.09016 -0.00628 -0.23698 2 1PX -0.11136 0.18566 0.14214 0.00124 -0.02109 3 1PY -0.16156 0.06650 0.16578 0.00492 0.16212 4 1PZ 0.05049 -0.11754 -0.07277 0.00076 0.04193 5 2 C 1S 0.28040 -0.21485 -0.27443 0.00255 0.14270 6 1PX 0.15091 0.11824 0.03151 -0.00598 -0.22485 7 1PY -0.03954 -0.05404 0.21100 0.00174 0.05958 8 1PZ -0.11524 -0.08930 0.00902 0.00655 0.16592 9 3 C 1S -0.14598 -0.16361 0.22600 0.00805 0.19340 10 1PX 0.14662 -0.20561 0.05959 0.00333 0.08694 11 1PY 0.04846 0.00088 0.30588 -0.00618 -0.15199 12 1PZ -0.11021 0.15565 -0.00919 0.00351 -0.09648 13 4 C 1S 0.14579 -0.16403 0.22542 -0.00638 -0.19734 14 1PX -0.10975 -0.17579 -0.11089 -0.00392 -0.16642 15 1PY 0.14003 0.13366 -0.28778 -0.00180 -0.05797 16 1PZ 0.07761 0.12629 0.04592 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-0.08719 -0.24922 -0.00212 -0.07901 37 13 H 1S -0.14163 0.19322 0.04187 0.00627 0.19812 38 14 H 1S 0.15592 0.14044 -0.18569 0.00514 0.16645 39 15 O 1S 0.00196 -0.00454 -0.00077 0.51984 -0.01430 40 1PX 0.00009 0.00428 -0.00079 0.03972 -0.00050 41 1PY 0.00111 0.00033 -0.00079 0.29834 -0.00769 42 1PZ 0.00019 0.00558 -0.00184 0.02136 -0.00054 43 16 H 1S 0.13994 0.19670 -0.07776 0.00687 0.21225 44 17 H 1S -0.15279 0.14368 -0.18731 -0.00110 -0.16445 45 18 O 1S 0.00605 -0.00575 0.00328 0.52049 -0.01185 46 1PX -0.00216 0.00379 -0.00296 -0.18054 0.00146 47 1PY 0.00098 -0.00036 0.00049 -0.19139 0.00639 48 1PZ -0.00232 0.00423 -0.00244 0.14842 -0.00942 49 19 S 1S -0.00097 0.00051 -0.00028 -0.52009 0.01529 50 1PX -0.00508 0.00671 -0.00212 -0.03908 -0.00246 51 1PY 0.00086 -0.00149 0.00105 0.03032 -0.00049 52 1PZ -0.00295 0.00736 -0.00279 0.04832 -0.00623 53 1D 0 -0.00043 0.00105 -0.00043 -0.00811 -0.00044 54 1D+1 -0.00052 0.00062 -0.00022 -0.00642 -0.00011 55 1D-1 -0.00011 0.00056 -0.00008 -0.00521 0.00037 56 1D+2 -0.00009 0.00071 0.00011 -0.01104 0.00061 57 1D-2 0.00076 -0.00063 0.00049 0.01113 0.00046 11 12 13 14 15 O O O O O Eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 1 1 C 1S 0.03099 -0.03283 0.18411 0.00449 -0.00160 2 1PX 0.23320 -0.18187 0.08145 0.01597 0.01092 3 1PY -0.23305 -0.25887 -0.11829 0.00365 0.00152 4 1PZ -0.19725 0.08167 -0.07215 -0.02710 -0.00092 5 2 C 1S 0.00631 0.07330 -0.17279 -0.00487 0.00293 6 1PX -0.13374 0.18570 0.09271 -0.03089 -0.00584 7 1PY -0.25331 -0.17300 0.20367 0.01251 0.00196 8 1PZ 0.05491 -0.16544 -0.02332 -0.00152 0.01312 9 3 C 1S 0.10148 -0.02681 0.20999 0.00751 0.00399 10 1PX -0.13020 -0.05844 -0.12620 -0.01396 0.01498 11 1PY -0.04139 0.29785 -0.03680 -0.00873 -0.00500 12 1PZ 0.08641 0.07381 0.10690 -0.04612 0.00249 13 4 C 1S 0.09917 -0.02356 -0.21537 -0.00289 0.00158 14 1PX -0.08056 -0.20572 0.10081 -0.00011 0.01300 15 1PY 0.11533 -0.20326 -0.12020 0.00091 -0.00227 16 1PZ 0.06944 0.12027 -0.05918 -0.03622 0.00172 17 5 C 1S 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37 13 H 1S 0.26065 0.01313 -0.21052 0.00326 0.00849 38 14 H 1S -0.10413 -0.19702 0.19102 0.00569 0.00323 39 15 O 1S 0.00025 -0.00314 -0.00095 -0.00004 -0.08471 40 1PX -0.00688 0.01504 -0.00737 0.39494 -0.39136 41 1PY -0.00106 -0.00304 0.00157 -0.08122 0.01536 42 1PZ -0.01371 0.02379 -0.00676 0.37841 0.41230 43 16 H 1S -0.18130 0.17611 0.11616 0.00154 0.00053 44 17 H 1S -0.10728 -0.19557 -0.19306 -0.00263 -0.00316 45 18 O 1S 0.00284 0.00118 0.00038 0.00003 -0.09225 46 1PX -0.00897 0.00863 -0.01203 0.39691 -0.19395 47 1PY -0.00136 0.00151 0.00330 -0.07981 0.44615 48 1PZ -0.01144 0.01806 -0.01297 0.37893 0.29601 49 19 S 1S 0.00140 -0.00320 0.00120 -0.00125 -0.12353 50 1PX -0.00812 0.01563 -0.01100 0.43679 -0.31870 51 1PY 0.00115 0.00094 0.00225 -0.08816 0.23826 52 1PZ -0.01502 0.02386 -0.01130 0.41784 0.38301 53 1D 0 -0.00174 0.00227 -0.00131 0.03805 0.04762 54 1D+1 -0.00020 0.00035 -0.00013 0.00413 -0.02136 55 1D-1 -0.00084 0.00203 0.00033 0.00935 0.05704 56 1D+2 -0.00038 0.00108 0.00092 -0.01662 0.05452 57 1D-2 0.00050 0.00025 0.00030 0.01842 -0.07577 16 17 18 19 20 O O O O O Eigenvalues -- -0.54388 -0.52774 -0.52335 -0.50564 -0.49248 1 1 C 1S -0.00039 0.02925 0.05045 -0.06242 0.00285 2 1PX 0.00384 -0.22224 -0.19704 -0.07444 0.20986 3 1PY -0.00391 0.10198 0.15058 0.05707 -0.03763 4 1PZ -0.00303 0.18204 0.15868 0.11337 0.28433 5 2 C 1S -0.00070 0.06586 -0.02417 0.07100 -0.00601 6 1PX -0.00225 0.16314 0.17831 0.07198 0.20261 7 1PY -0.00253 0.42369 -0.00292 -0.13718 -0.05244 8 1PZ 0.00129 -0.03788 -0.12266 -0.01684 0.30047 9 3 C 1S 0.00096 0.04484 -0.05643 0.00782 -0.01151 10 1PX 0.00276 0.14358 -0.30277 -0.06459 0.24622 11 1PY 0.00290 -0.02879 -0.14241 0.07056 -0.05255 12 1PZ -0.00147 -0.10069 0.20677 0.14029 0.32063 13 4 C 1S 0.00237 -0.04264 -0.05355 -0.01028 0.00884 14 1PX 0.00174 -0.12672 -0.18768 0.17138 0.21049 15 1PY -0.00481 0.06440 0.31724 -0.00185 -0.02469 16 1PZ -0.00079 0.09964 0.14331 -0.03417 0.34220 17 5 C 1S 0.00106 -0.06511 -0.02683 -0.06850 0.00932 18 1PX -0.00118 0.11269 0.13709 -0.09494 0.19285 19 1PY -0.00039 0.44212 -0.10262 -0.07140 -0.04166 20 1PZ 0.00133 0.00200 -0.11821 0.10515 0.29585 21 6 C 1S -0.00081 -0.03006 0.05169 0.06378 -0.00101 22 1PX 0.00210 0.25981 -0.23749 0.13467 0.18099 23 1PY 0.00126 -0.05832 0.00390 -0.03866 -0.05429 24 1PZ -0.00080 -0.17050 0.15339 -0.04501 0.29657 25 7 H 1S -0.00090 0.09641 -0.18721 0.24195 -0.04291 26 8 H 1S 0.00432 -0.18837 -0.18887 -0.13871 0.00253 27 9 H 1S 0.00204 -0.29525 -0.06090 0.10747 0.00450 28 10 C 1S -0.00173 0.02283 0.02217 0.03608 -0.01158 29 1PX -0.00240 -0.11383 0.27880 0.02467 0.17275 30 1PY -0.00198 0.00807 0.02485 0.48058 -0.09590 31 1PZ -0.00066 0.09984 -0.22353 0.09645 0.18651 32 11 C 1S -0.00126 -0.02376 0.02021 -0.03821 0.00962 33 1PX -0.00561 0.11276 0.23763 0.27490 0.08057 34 1PY -0.00164 -0.06882 -0.21177 0.37829 -0.08246 35 1PZ 0.00218 -0.06702 -0.16615 -0.09613 0.24277 36 12 H 1S -0.00008 0.29652 -0.05804 -0.10084 0.00460 37 13 H 1S 0.00133 0.19685 -0.17871 0.13347 -0.01210 38 14 H 1S -0.00256 -0.02607 -0.08666 0.29987 -0.05543 39 15 O 1S 0.33460 0.00274 0.00203 0.00354 -0.00036 40 1PX 0.02535 0.00139 0.00411 0.01193 0.02769 41 1PY 0.55527 0.00304 0.00244 0.00116 -0.01499 42 1PZ 0.09182 -0.00625 0.02429 -0.00263 0.01737 43 16 H 1S 0.00443 -0.09612 -0.18780 -0.23656 0.05034 44 17 H 1S 0.00104 0.02813 -0.08338 -0.30753 0.03980 45 18 O 1S -0.33201 -0.00128 -0.00518 -0.00070 -0.00057 46 1PX 0.36447 0.00552 0.01254 0.01636 0.04603 47 1PY 0.28939 -0.00224 0.01396 -0.00364 -0.01626 48 1PZ -0.32116 -0.00218 0.01692 0.00545 0.02281 49 19 S 1S 0.00078 0.00046 -0.00374 -0.00012 0.00098 50 1PX -0.14418 0.00130 0.00491 0.01187 0.02741 51 1PY -0.33144 -0.00358 -0.00035 -0.00622 -0.00811 52 1PZ 0.08095 -0.00260 0.02481 0.00573 0.01901 53 1D 0 0.01500 -0.00009 0.00237 0.00063 0.00077 54 1D+1 -0.02318 -0.00010 -0.00103 -0.00033 -0.00033 55 1D-1 -0.02996 -0.00137 0.00122 -0.00220 -0.00217 56 1D+2 0.03464 -0.00069 0.00112 -0.00144 -0.00712 57 1D-2 0.02037 0.00041 -0.00060 0.00164 0.00367 21 22 23 24 25 O O O O O Eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 1 1 C 1S -0.01827 0.02548 0.00178 -0.00074 0.02078 2 1PX -0.12278 0.23377 0.03477 -0.00196 0.03102 3 1PY -0.37257 -0.07756 -0.02552 -0.00044 0.28155 4 1PZ 0.04007 -0.14778 -0.00582 0.00992 0.00872 5 2 C 1S -0.06918 0.02291 0.00353 -0.00091 -0.03005 6 1PX 0.20990 -0.23074 -0.01680 0.01064 -0.01478 7 1PY 0.09878 0.13885 0.02751 -0.00371 -0.29986 8 1PZ -0.11524 0.20938 0.04030 0.00046 -0.07154 9 3 C 1S 0.06395 0.06304 0.00686 -0.00214 0.02490 10 1PX 0.03986 0.21736 0.03664 -0.00313 -0.00402 11 1PY 0.16672 -0.09459 -0.02314 0.00088 0.38868 12 1PZ 0.01048 -0.16020 -0.01331 0.00702 0.01560 13 4 C 1S 0.06563 -0.06384 -0.00708 0.00165 0.02143 14 1PX -0.04995 -0.22728 -0.02936 0.00518 -0.18736 15 1PY -0.15902 0.07193 0.01897 -0.00144 -0.32247 16 1PZ 0.02613 0.16703 0.00738 -0.00829 0.12272 17 5 C 1S -0.07138 -0.02335 -0.00433 0.00106 -0.03018 18 1PX 0.10379 0.28790 0.03141 -0.00771 0.19778 19 1PY -0.21948 -0.05254 -0.01736 0.00015 0.23989 20 1PZ -0.08956 -0.17739 -0.02106 0.00683 -0.05563 21 6 C 1S -0.01298 -0.02517 -0.00360 0.00039 0.01884 22 1PX 0.11775 -0.21212 -0.01578 0.00896 -0.12212 23 1PY 0.37777 0.08924 0.02339 -0.00190 -0.24918 24 1PZ -0.00564 0.18056 0.02557 -0.00118 0.06703 25 7 H 1S -0.18255 0.20887 0.02945 -0.00667 -0.11442 26 8 H 1S 0.11884 0.23031 0.03467 -0.00529 -0.14534 27 9 H 1S -0.16230 -0.02749 -0.01357 -0.00025 0.23667 28 10 C 1S 0.02996 -0.03665 -0.00008 0.00168 -0.02423 29 1PX 0.03246 -0.19185 -0.01627 0.00784 -0.05532 30 1PY -0.31395 0.15069 0.01719 -0.00770 -0.20100 31 1PZ -0.05300 0.19054 0.03769 -0.00204 -0.01371 32 11 C 1S 0.02845 0.03691 0.00180 -0.00096 -0.02388 33 1PX 0.19587 0.27193 0.03228 -0.01217 0.09100 34 1PY 0.24857 -0.01817 -0.00084 -0.00039 0.19057 35 1PZ -0.10013 -0.15432 -0.04073 0.00069 -0.01886 36 12 H 1S -0.17154 0.02077 -0.00800 -0.00140 0.24060 37 13 H 1S 0.12667 -0.22879 -0.02093 0.00680 -0.15043 38 14 H 1S 0.23719 0.07545 0.01043 -0.00319 0.17207 39 15 O 1S -0.00016 0.00137 0.00029 0.00342 0.00048 40 1PX -0.00743 -0.04250 0.45005 0.52257 0.01437 41 1PY -0.00167 0.01568 -0.10661 0.06980 -0.00314 42 1PZ 0.00183 -0.08023 0.50579 -0.44564 0.01664 43 16 H 1S -0.18742 -0.21233 -0.03164 0.00708 -0.12113 44 17 H 1S 0.22658 -0.07786 -0.00939 0.00393 0.16804 45 18 O 1S -0.00145 -0.00075 0.00008 -0.00259 -0.00054 46 1PX 0.01587 0.05823 -0.47236 -0.22274 -0.01648 47 1PY 0.00205 0.00968 0.05050 0.59186 0.00569 48 1PZ 0.01894 0.07111 -0.49130 0.27326 -0.01279 49 19 S 1S -0.00140 -0.00133 -0.00041 -0.00002 -0.00043 50 1PX 0.00294 0.00166 -0.00074 0.03073 -0.00048 51 1PY 0.00081 0.00143 -0.00575 0.06459 0.00021 52 1PZ 0.01029 0.00040 0.00274 -0.01755 0.00179 53 1D 0 0.00176 0.00923 -0.06116 0.05164 -0.00165 54 1D+1 -0.00090 -0.00621 0.02916 -0.08189 0.00054 55 1D-1 -0.00195 -0.02156 0.14107 -0.09422 0.00452 56 1D+2 -0.00212 -0.00668 0.07543 0.13371 0.00315 57 1D-2 -0.00241 -0.01200 0.11457 0.07899 0.00351 26 27 28 29 30 O O O O V Eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 -0.02806 1 1 C 1S 0.00130 0.00022 -0.00001 -0.00001 0.00055 2 1PX 0.18511 0.22271 -0.00018 0.17367 0.19407 3 1PY -0.05078 -0.03482 -0.00003 -0.04240 -0.04613 4 1PZ 0.27519 0.32045 -0.00041 0.25314 0.28116 5 2 C 1S -0.00169 -0.00491 -0.00017 0.00099 -0.00218 6 1PX 0.04669 0.27798 0.00750 0.20968 -0.20468 7 1PY -0.00345 -0.08710 -0.00134 -0.04421 0.04427 8 1PZ 0.05878 0.38293 0.01083 0.29904 -0.29737 9 3 C 1S -0.00304 0.00280 -0.00064 0.00160 0.00360 10 1PX -0.27999 0.11869 0.01393 -0.12993 -0.15844 11 1PY 0.03338 0.00694 -0.00164 0.02489 0.02760 12 1PZ -0.35950 0.16165 0.01676 -0.18065 -0.20144 13 4 C 1S -0.00138 0.00239 0.00005 0.00113 -0.00271 14 1PX -0.10643 -0.25771 0.00797 0.13468 -0.12114 15 1PY 0.02513 0.00901 -0.00090 -0.02110 0.01754 16 1PZ -0.18984 -0.37963 0.01410 0.20647 -0.19229 17 5 C 1S 0.00461 -0.00154 -0.00052 0.00082 0.00335 18 1PX 0.18020 -0.17189 -0.00965 -0.20090 -0.20509 19 1PY 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33 34 35 V V V V V Eigenvalues -- -0.01692 0.01392 0.03814 0.03923 0.09441 1 1 C 1S -0.00004 -0.00012 0.00230 -0.00061 0.00618 2 1PX 0.01681 0.00398 0.02878 0.29757 -0.19429 3 1PY -0.00397 -0.00084 -0.01072 -0.06880 0.04280 4 1PZ 0.02424 0.00534 0.05000 0.42671 -0.26574 5 2 C 1S -0.00086 0.00039 -0.00422 0.00826 -0.00142 6 1PX -0.02254 -0.00905 0.12115 -0.25859 0.18433 7 1PY 0.00524 0.00183 -0.03123 0.06514 -0.04202 8 1PZ -0.03335 -0.01266 0.16400 -0.35842 0.27836 9 3 C 1S -0.00277 0.00064 0.00318 -0.00120 0.00873 10 1PX 0.00183 0.00566 -0.31735 -0.03793 -0.27008 11 1PY 0.00066 -0.00078 0.04153 0.01105 0.04509 12 1PZ -0.00129 0.00766 -0.40813 -0.04100 -0.33553 13 4 C 1S -0.00109 -0.00004 -0.00112 -0.00030 0.00004 14 1PX -0.01486 -0.00104 -0.04686 0.26946 0.23286 15 1PY 0.00253 0.00019 0.00357 -0.02811 -0.02401 16 1PZ -0.02428 -0.00181 -0.06485 0.42187 0.38286 17 5 C 1S 0.00025 -0.00012 0.00581 -0.00014 0.00325 18 1PX -0.02398 -0.01050 0.26047 -0.02183 -0.20444 19 1PY 0.00534 0.00241 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0.00012 -0.00012 40 1PX -0.04970 0.00009 0.00014 0.00005 0.00003 41 1PY 0.33493 -0.00025 -0.00014 -0.00025 0.00035 42 1PZ 0.12425 -0.00017 -0.00018 -0.00026 0.00038 43 16 H 1S 0.00182 0.08239 0.13846 0.01752 -0.10730 44 17 H 1S 0.00019 0.15414 -0.04211 -0.10998 -0.03744 45 18 O 1S 0.19537 -0.00018 0.00003 -0.00009 0.00018 46 1PX 0.24825 -0.00018 0.00003 -0.00009 0.00026 47 1PY 0.10787 0.00007 -0.00001 -0.00022 0.00005 48 1PZ -0.23883 0.00022 0.00003 0.00032 -0.00033 49 19 S 1S -0.00008 -0.00005 0.00004 0.00003 -0.00002 50 1PX 0.30472 -0.00049 0.00033 -0.00016 0.00017 51 1PY 0.67293 -0.00035 -0.00014 -0.00053 0.00074 52 1PZ -0.17565 0.00003 -0.00037 0.00040 -0.00036 53 1D 0 0.08243 -0.00017 0.00010 -0.00003 0.00018 54 1D+1 -0.12014 0.00011 -0.00018 0.00015 -0.00014 55 1D-1 -0.15256 0.00003 -0.00009 0.00005 -0.00003 56 1D+2 0.17985 -0.00008 -0.00027 -0.00024 0.00029 57 1D-2 0.09482 0.00004 0.00015 -0.00024 0.00012 41 42 43 44 45 V V V V V Eigenvalues -- 0.18932 0.19696 0.19876 0.21171 0.21517 1 1 C 1S -0.20045 0.35678 0.02450 0.33678 -0.04221 2 1PX 0.31566 -0.02132 -0.20534 -0.00625 0.05448 3 1PY 0.00570 -0.05110 0.12449 -0.13941 -0.02811 4 1PZ -0.22570 0.00903 0.16368 -0.01705 -0.04062 5 2 C 1S 0.29024 -0.09731 -0.25795 -0.11856 -0.15666 6 1PX 0.22473 -0.16513 -0.07467 -0.19908 0.15136 7 1PY 0.23406 -0.06937 0.08759 -0.05033 0.30296 8 1PZ -0.11005 0.09926 0.06734 0.13211 -0.06215 9 3 C 1S -0.20615 0.27250 -0.07719 -0.22721 0.10833 10 1PX 0.05027 -0.24694 0.08496 0.23317 -0.12042 11 1PY 0.11491 -0.02918 0.05904 0.08020 -0.06373 12 1PZ -0.03950 0.19449 -0.06863 -0.16754 0.08719 13 4 C 1S -0.17607 -0.13050 -0.27768 0.16301 0.16791 14 1PX -0.03135 0.09543 0.18405 -0.14298 -0.10645 15 1PY -0.11444 -0.05130 -0.21812 0.15606 0.17594 16 1PZ 0.02213 -0.06990 -0.12527 0.10816 0.08285 17 5 C 1S 0.26739 0.27630 -0.05910 0.13457 -0.10244 18 1PX 0.02608 0.14969 -0.00257 0.10175 0.00396 19 1PY -0.29992 -0.12644 -0.15899 -0.07713 -0.32980 20 1PZ -0.06921 -0.11800 -0.02709 -0.07847 -0.04993 21 6 C 1S -0.15526 -0.26016 -0.26398 -0.26783 -0.10018 22 1PX 0.23530 0.20414 -0.12944 -0.06420 0.03336 23 1PY -0.20254 -0.07501 -0.03824 -0.07085 -0.06218 24 1PZ -0.18296 -0.14901 0.07994 0.03070 -0.03337 25 7 H 1S -0.10611 -0.08701 0.04372 0.11290 0.15326 26 8 H 1S -0.12250 -0.30269 0.23704 -0.33525 -0.03614 27 9 H 1S 0.06818 -0.03506 0.25663 -0.01872 0.41610 28 10 C 1S 0.13644 -0.19580 0.03515 0.11358 -0.08448 29 1PX 0.12420 -0.30395 0.11626 0.27594 -0.09109 30 1PY 0.14356 -0.07830 0.04398 0.09648 -0.24761 31 1PZ -0.06926 0.22186 -0.08014 -0.20317 0.03580 32 11 C 1S 0.11386 0.11330 0.18696 -0.09480 -0.11475 33 1PX 0.00418 0.08265 0.21418 -0.16081 -0.01263 34 1PY -0.16657 -0.10659 -0.28936 0.18548 0.29728 35 1PZ -0.02093 -0.05818 -0.16100 0.11274 0.03042 36 12 H 1S 0.06654 -0.15245 0.18837 -0.06324 0.35541 37 13 H 1S -0.13509 -0.01164 0.35904 0.27837 0.03814 38 14 H 1S 0.08275 -0.00883 0.04735 -0.03545 -0.19114 39 15 O 1S 0.00007 -0.00006 0.00004 -0.00002 -0.00004 40 1PX 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1.00464 7 1PY 1.06357 8 1PZ 1.00607 9 3 C 1S 1.08984 10 1PX 0.94425 11 1PY 0.94697 12 1PZ 0.94983 13 4 C 1S 1.08916 14 1PX 0.95875 15 1PY 0.95315 16 1PZ 0.96698 17 5 C 1S 1.11394 18 1PX 0.98712 19 1PY 1.06194 20 1PZ 0.98657 21 6 C 1S 1.10688 22 1PX 1.04729 23 1PY 0.97801 24 1PZ 1.02371 25 7 H 1S 0.83801 26 8 H 1S 0.85483 27 9 H 1S 0.84752 28 10 C 1S 1.12493 29 1PX 1.05301 30 1PY 1.15026 31 1PZ 1.06173 32 11 C 1S 1.12543 33 1PX 1.08357 34 1PY 1.08509 35 1PZ 1.03598 36 12 H 1S 0.84936 37 13 H 1S 0.85186 38 14 H 1S 0.84280 39 15 O 1S 1.86961 40 1PX 1.59740 41 1PY 1.47584 42 1PZ 1.62770 43 16 H 1S 0.84100 44 17 H 1S 0.83713 45 18 O 1S 1.86967 46 1PX 1.58048 47 1PY 1.50801 48 1PZ 1.61844 49 19 S 1S 1.90034 50 1PX 0.79956 51 1PY 0.79531 52 1PZ 0.82565 53 1D 0 0.07697 54 1D+1 0.02930 55 1D-1 0.10730 56 1D+2 0.15226 57 1D-2 0.16761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123523 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968033 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149579 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 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0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851859 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842796 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.570557 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840997 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837128 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576599 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.854294 Mulliken charges: 1 1 C -0.123523 2 C -0.188125 3 C 0.069101 4 C 0.031967 5 C -0.149579 6 C -0.155887 7 H 0.161986 8 H 0.145166 9 H 0.152480 10 C -0.389922 11 C -0.330074 12 H 0.150637 13 H 0.148141 14 H 0.157204 15 O -0.570557 16 H 0.159003 17 H 0.162872 18 O -0.576599 19 S 1.145706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021643 2 C -0.035645 3 C 0.069101 4 C 0.031967 5 C 0.001059 6 C -0.007746 10 C -0.065064 11 C -0.013867 15 O -0.570557 18 O -0.576599 19 S 1.145706 APT charges: 1 1 C -0.123523 2 C -0.188125 3 C 0.069101 4 C 0.031967 5 C -0.149579 6 C -0.155887 7 H 0.161986 8 H 0.145166 9 H 0.152480 10 C -0.389922 11 C -0.330074 12 H 0.150637 13 H 0.148141 14 H 0.157204 15 O -0.570557 16 H 0.159003 17 H 0.162872 18 O -0.576599 19 S 1.145706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021643 2 C -0.035645 3 C 0.069101 4 C 0.031967 5 C 0.001059 6 C -0.007746 10 C -0.065064 11 C -0.013867 15 O -0.570557 18 O -0.576599 19 S 1.145706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1785 Y= 0.1589 Z= -1.4938 Tot= 1.9093 N-N= 3.220071173096D+02 E-N=-5.727502871632D+02 KE=-3.406290859938D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191308 -0.896646 2 O -1.120923 -0.872169 3 O -1.089568 -1.101303 4 O -1.012284 -1.020378 5 O -0.989849 -1.003147 6 O -0.902550 -0.908383 7 O -0.835593 -0.851824 8 O -0.766889 -0.772544 9 O -0.739159 -0.583815 10 O -0.719347 -0.733089 11 O -0.628387 -0.623457 12 O -0.604662 -0.575765 13 O -0.592107 -0.610118 14 O -0.562760 -0.378576 15 O -0.547151 -0.369388 16 O -0.543875 -0.359165 17 O -0.527735 -0.524407 18 O -0.523354 -0.497284 19 O -0.505644 -0.527439 20 O -0.492483 -0.492126 21 O -0.486080 -0.487841 22 O -0.448118 -0.440119 23 O -0.443400 -0.269151 24 O -0.442643 -0.262546 25 O -0.426346 -0.439253 26 O -0.399805 -0.419021 27 O -0.397838 -0.415773 28 O -0.355254 -0.238356 29 O -0.318694 -0.358372 30 V -0.028059 -0.309535 31 V -0.016917 -0.114790 32 V 0.013920 -0.075601 33 V 0.038141 -0.271292 34 V 0.039235 -0.269356 35 V 0.094405 -0.236246 36 V 0.108411 -0.000178 37 V 0.140477 -0.217016 38 V 0.143307 -0.212608 39 V 0.154498 -0.227159 40 V 0.167846 -0.196064 41 V 0.189319 -0.199380 42 V 0.196960 -0.212803 43 V 0.198764 -0.222325 44 V 0.211706 -0.207874 45 V 0.215167 -0.222589 46 V 0.218268 -0.240288 47 V 0.219635 -0.233154 48 V 0.222883 -0.222090 49 V 0.224291 -0.201865 50 V 0.227988 -0.219443 51 V 0.229132 -0.251694 52 V 0.240627 -0.246336 53 V 0.300767 -0.040127 54 V 0.308846 -0.111756 55 V 0.312281 -0.083027 56 V 0.323352 -0.089593 57 V 0.350213 -0.034484 Total kinetic energy from orbitals=-3.406290859938D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.249 13.842 114.530 -39.660 -1.426 43.584 This type of calculation cannot be archived. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 4 minutes 43.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:58:13 2018.