Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9512. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71872 -1.13956 -0.45112 C -1.56561 -1.55529 0.12464 C -0.58463 -0.60644 0.64637 C -0.88535 0.81547 0.51375 C -2.13035 1.1974 -0.14348 C -3.01051 0.27163 -0.59297 H 0.88957 -2.09559 1.12568 H -3.45782 -1.8489 -0.82398 H -1.33701 -2.61444 0.23609 C 0.63155 -1.04439 1.10576 C 0.04287 1.76568 0.85115 H -2.32771 2.26491 -0.24819 H -3.94748 0.55302 -1.06829 H 0.86725 1.59263 1.53331 S 1.98392 -0.16854 -0.60379 O 1.45935 1.18653 -0.55393 O 3.25494 -0.65134 -0.16766 H -0.06663 2.80522 0.56491 H 1.2472 -0.46878 1.78915 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= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718719 -1.139558 -0.451119 2 6 0 -1.565608 -1.555292 0.124643 3 6 0 -0.584630 -0.606435 0.646370 4 6 0 -0.885347 0.815473 0.513749 5 6 0 -2.130347 1.197401 -0.143482 6 6 0 -3.010513 0.271633 -0.592968 7 1 0 0.889573 -2.095595 1.125683 8 1 0 -3.457819 -1.848896 -0.823978 9 1 0 -1.337012 -2.614443 0.236086 10 6 0 0.631546 -1.044391 1.105759 11 6 0 0.042873 1.765680 0.851150 12 1 0 -2.327707 2.264911 -0.248194 13 1 0 -3.947484 0.553018 -1.068293 14 1 0 0.867246 1.592628 1.533308 15 16 0 1.983924 -0.168539 -0.603785 16 8 0 1.459348 1.186527 -0.553931 17 8 0 3.254942 -0.651340 -0.167659 18 1 0 -0.066628 2.805220 0.564910 19 1 0 1.247204 -0.468781 1.789148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458259 1.461111 0.000000 4 C 2.848573 2.496935 1.459398 0.000000 5 C 2.429444 2.822789 2.503384 1.458714 0.000000 6 C 1.448007 2.437288 2.862144 2.457013 1.354170 7 H 4.052170 2.705905 2.149561 3.463975 4.644838 8 H 1.090162 2.136948 3.458446 3.937764 3.391929 9 H 2.134631 1.089255 2.183233 3.470651 3.911982 10 C 3.695565 2.459897 1.371834 2.471949 3.770184 11 C 4.214582 3.760835 2.462240 1.370520 2.456648 12 H 3.432853 3.913279 3.476088 2.182162 1.090639 13 H 2.180729 3.397264 3.948821 3.456649 2.138339 14 H 4.925641 4.220488 2.780374 2.171417 3.457368 15 S 4.804273 3.879803 2.890002 3.232627 4.359461 16 O 4.783041 4.138646 2.972084 2.602925 3.613101 17 O 6.000278 4.913275 3.925172 4.444980 5.693836 18 H 4.860779 4.631937 3.451717 2.152211 2.710321 19 H 4.604051 3.444270 2.163448 2.797092 4.233092 6 7 8 9 10 6 C 0.000000 7 H 4.875264 0.000000 8 H 2.179470 4.770939 0.000000 9 H 3.437640 2.453216 2.491510 0.000000 10 C 4.228733 1.082592 4.592823 2.663947 0.000000 11 C 3.693348 3.962539 5.303401 4.633343 2.882336 12 H 2.135006 5.590388 4.304891 5.002409 4.641320 13 H 1.087670 5.935133 2.463464 4.306829 5.314672 14 H 4.615527 3.710747 6.008916 4.923513 2.681832 15 S 5.013808 2.811087 5.699531 4.209091 2.349167 16 O 4.562698 3.730693 5.784916 4.784467 2.901176 17 O 6.347337 3.058362 6.850260 5.010272 2.942497 18 H 4.052925 5.024617 5.923680 5.576266 3.949616 19 H 4.934657 1.792933 5.556113 3.700546 1.085072 11 12 13 14 15 11 C 0.000000 12 H 2.660346 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083918 3.719333 5.570524 0.000000 15 S 3.102534 4.963697 5.993164 2.985941 0.000000 16 O 2.077516 3.949452 5.468065 2.207276 1.453915 17 O 4.146968 6.298966 7.357755 3.691852 1.427862 18 H 1.083775 2.462834 4.775019 1.811158 3.796558 19 H 2.706117 4.940023 6.016130 2.111689 2.521712 16 17 18 19 16 O 0.000000 17 O 2.598292 0.000000 18 H 2.490095 4.849463 0.000000 19 H 2.876642 2.809525 3.734166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112668 0.6908606 0.5919491 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137634342273 -2.153452532539 -0.852491363341 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 -2.958570351455 -2.939075936668 0.235541134381 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 -1.104790589069 -1.145996067397 1.221462280513 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 -1.673063362572 1.541020638763 0.970844911044 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 -4.025772398015 2.262759961243 -0.271141684999 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 -5.689045089492 0.513311978654 -1.120547125565 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 1.681049345209 -3.960100635444 2.127232582445 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 -6.534330927089 -3.493907088188 -1.557092759523 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 -2.526586516382 -4.940581260040 0.446137883808 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 1.193448980319 -1.973612965651 2.089581678973 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 0.081018228495 3.336651638314 1.608440398006 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 -4.398728747601 4.280061505360 -0.469018687825 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 -7.459663673948 1.045052566556 -2.018781199679 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 1.638857429841 3.009630751565 2.897532197363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.749073028459 -0.318492552710 -1.140988293144 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.757768052574 2.242211079274 -1.046777886515 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 6.150948958427 -1.230854219394 -0.316829593713 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.125908672782 5.301097542493 1.067525189728 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.356873991840 -0.885867706300 3.380999731200 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3154938810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777815704E-02 A.U. after 21 cycles NFock= 20 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=1.20D-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=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-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 -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14012 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29036 -0.16797 0.37551 -0.14890 2 1PX 0.00531 0.08266 -0.03735 0.01595 -0.09562 3 1PY 0.00230 0.06403 -0.03372 0.06206 0.10134 4 1PZ 0.00229 0.04142 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02043 0.31349 -0.15239 0.15302 -0.36895 6 1PX 0.01010 -0.00934 0.02579 -0.16206 -0.04616 7 1PY 0.00877 0.11232 -0.04614 0.01501 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02225 9 3 C 1S 0.06748 0.38691 -0.10614 -0.27091 -0.31982 10 1PX 0.02935 -0.04237 0.05035 -0.15111 -0.04395 11 1PY 0.00787 0.04435 0.00586 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01766 -0.06426 -0.00617 13 4 C 1S 0.04702 0.38662 -0.09392 -0.29620 0.27744 14 1PX 0.02075 -0.01401 0.05370 -0.17129 -0.05058 15 1PY -0.01160 -0.05882 0.02786 -0.02851 0.20612 16 1PZ 0.00198 -0.02345 0.01598 -0.07354 -0.03551 17 5 C 1S 0.01234 0.31328 -0.14645 0.12576 0.39193 18 1PX 0.00714 0.03504 0.00817 -0.14048 0.02507 19 1PY -0.00487 -0.10195 0.05337 -0.09071 0.00508 20 1PZ 0.00258 0.01689 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28444 -0.16346 0.35599 0.19453 22 1PX 0.00475 0.10051 -0.04690 0.03778 0.05233 23 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 24 1PZ 0.00206 0.05061 -0.02435 0.01931 0.02718 25 7 H 1S 0.03372 0.05443 -0.01884 -0.10068 -0.13833 26 8 H 1S 0.00148 0.08375 -0.05256 0.14490 -0.06085 27 9 H 1S 0.00777 0.09559 -0.04693 0.04019 -0.16973 28 10 C 1S 0.09246 0.17711 -0.02943 -0.29953 -0.30795 29 1PX 0.01508 -0.09344 0.01917 0.07318 0.10422 30 1PY 0.02790 0.04498 0.00927 -0.06395 0.01429 31 1PZ -0.02721 -0.03525 0.00460 0.01836 0.03989 32 11 C 1S 0.03903 0.20251 0.00414 -0.35197 0.29782 33 1PX 0.00704 -0.05691 0.03671 0.04905 -0.08985 34 1PY -0.02376 -0.08028 0.00045 0.08843 -0.01651 35 1PZ -0.00396 -0.02788 -0.00589 0.00473 -0.03659 36 12 H 1S 0.00348 0.09743 -0.04404 0.02715 0.18068 37 13 H 1S 0.00115 0.08085 -0.05039 0.13529 0.07827 38 14 H 1S 0.03051 0.07832 0.01715 -0.15476 0.09022 39 15 S 1S 0.62414 -0.03481 0.04119 0.03669 -0.00784 40 1PX 0.15323 -0.15566 -0.28710 0.00748 0.03909 41 1PY 0.12469 0.09549 0.32012 0.08973 0.01914 42 1PZ 0.11729 -0.01004 -0.05768 -0.04702 -0.01498 43 1D 0 -0.05506 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 0.02965 -0.01633 -0.02715 0.00320 0.00484 45 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 46 1D+2 0.00544 -0.02481 -0.07262 -0.01774 0.00298 47 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 48 16 O 1S 0.40304 0.17245 0.59201 0.15130 0.03337 49 1PX 0.10522 -0.01915 0.04834 0.06494 -0.01665 50 1PY -0.21448 -0.04582 -0.17576 -0.05215 0.01445 51 1PZ 0.01633 0.01603 -0.00724 -0.04665 0.01550 52 17 O 1S 0.47651 -0.24418 -0.49695 -0.03437 0.04953 53 1PX -0.23621 0.07417 0.13656 0.01028 -0.00386 54 1PY 0.11711 -0.02571 -0.02516 0.01212 0.00986 55 1PZ -0.06829 0.03244 0.05102 -0.00947 -0.00913 56 18 H 1S 0.00919 0.06775 0.00089 -0.12345 0.14049 57 19 H 1S 0.05519 0.06382 -0.00563 -0.13607 -0.09489 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 1 1 C 1S 0.30816 0.26575 0.10560 0.14539 -0.19176 2 1PX 0.08557 -0.18384 -0.14760 -0.00134 0.05210 3 1PY -0.16065 0.08742 0.17028 -0.11661 0.12763 4 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20910 -0.29715 -0.04864 0.12729 6 1PX -0.17806 -0.11897 -0.02563 -0.16421 0.19339 7 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03841 8 1PZ -0.08746 -0.06514 -0.00814 -0.09060 0.09389 9 3 C 1S -0.15307 -0.16657 0.20027 -0.16260 0.13016 10 1PX -0.14890 0.23832 -0.02314 0.05170 -0.10685 11 1PY 0.04240 -0.03092 0.31806 0.09735 -0.10793 12 1PZ -0.06095 0.10573 0.00150 0.00068 -0.07645 13 4 C 1S 0.10519 -0.20155 0.22712 0.13985 -0.15584 14 1PX 0.14442 0.18320 0.10337 -0.08940 0.12488 15 1PY 0.13546 0.11250 -0.28260 0.08295 -0.06003 16 1PZ 0.06296 0.08344 0.06119 -0.03756 0.06836 17 5 C 1S -0.29640 -0.17198 -0.28255 0.08110 -0.10916 18 1PX 0.14322 -0.15735 0.06828 0.15533 -0.19430 19 1PY 0.05003 -0.02312 -0.18796 0.05887 -0.06537 20 1PZ 0.07048 -0.08486 0.03767 0.08279 -0.10094 21 6 C 1S -0.25339 0.30968 0.09791 -0.16776 0.18874 22 1PX -0.03509 -0.12680 -0.06213 0.05787 -0.07495 23 1PY -0.20857 -0.13697 -0.22855 -0.06902 0.10495 24 1PZ -0.01926 -0.06664 -0.03095 0.02954 -0.03904 25 7 H 1S -0.14469 0.15787 -0.17707 0.06745 -0.15043 26 8 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 28 10 C 1S -0.32729 0.32717 -0.16772 0.10094 -0.24095 29 1PX 0.03949 0.09166 -0.07833 0.16432 -0.11445 30 1PY 0.00041 0.01058 0.15468 0.00905 0.03072 31 1PZ 0.01143 0.05289 -0.03181 0.01548 -0.11700 32 11 C 1S 0.37823 0.26299 -0.15398 -0.11639 0.20961 33 1PX -0.01655 0.09878 -0.03094 -0.14311 0.11432 34 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09307 35 1PZ -0.00078 0.05378 0.00327 -0.01972 0.09788 36 12 H 1S -0.12272 -0.06709 -0.24895 0.04956 -0.06184 37 13 H 1S -0.12189 0.19839 0.04967 -0.12426 0.15278 38 14 H 1S 0.16103 0.18874 -0.07485 -0.11662 0.17108 39 15 S 1S -0.03710 0.01418 0.00795 0.41394 0.31695 40 1PX 0.04396 -0.04525 0.00497 -0.07478 -0.00701 41 1PY 0.01865 -0.04691 0.01636 -0.03753 -0.00532 42 1PZ -0.01788 0.06677 -0.02189 0.00017 -0.04347 43 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 44 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 47 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 48 16 O 1S 0.05048 -0.04617 -0.03670 -0.41147 -0.30343 49 1PX -0.03124 -0.04678 0.00922 0.08624 0.05598 50 1PY 0.03599 0.02006 -0.03589 -0.24659 -0.16208 51 1PZ 0.03222 0.06666 -0.02040 -0.03960 0.01663 52 17 O 1S 0.06760 -0.04543 0.00980 -0.41215 -0.29640 53 1PX 0.00663 -0.01564 0.00520 -0.19169 -0.15646 54 1PY 0.00846 -0.01254 0.00731 0.05162 0.06852 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07748 56 18 H 1S 0.17366 0.12867 -0.17568 -0.08340 0.13067 57 19 H 1S -0.12881 0.21035 -0.07593 0.10791 -0.17717 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00428 -0.02843 2 1PX 0.27514 0.12695 0.10997 0.00960 -0.16902 3 1PY 0.18979 -0.27660 0.12775 -0.00349 -0.10030 4 1PZ 0.14156 0.06504 0.05645 0.09732 -0.02892 5 2 C 1S -0.00751 0.07971 0.17719 0.00425 0.00148 6 1PX -0.12527 -0.20474 0.06597 -0.09702 0.06559 7 1PY 0.25009 -0.18301 -0.20864 -0.02379 -0.07550 8 1PZ -0.05739 -0.09877 0.03372 0.08254 0.11034 9 3 C 1S -0.10299 -0.02736 -0.21073 -0.00371 0.03514 10 1PX -0.15025 0.07588 -0.14926 -0.06065 -0.17242 11 1PY 0.07304 0.27014 0.03599 0.01863 0.08693 12 1PZ -0.06407 0.05652 -0.06075 0.23563 0.05455 13 4 C 1S -0.09592 -0.01551 0.21243 0.01720 0.06749 14 1PX -0.11849 0.18832 0.11581 -0.07684 -0.14029 15 1PY -0.14141 -0.20249 0.13188 0.00394 -0.14855 16 1PZ -0.05575 0.10832 0.04903 0.23941 0.02313 17 5 C 1S -0.00205 0.07563 -0.17457 -0.00559 0.01402 18 1PX -0.00480 -0.25130 0.03361 -0.08453 0.05735 19 1PY -0.27969 0.06211 -0.22374 -0.04685 0.00832 20 1PZ -0.00070 -0.12405 0.01629 0.08626 0.08608 21 6 C 1S -0.04183 -0.02305 0.19246 0.01159 -0.01725 22 1PX 0.32492 0.00225 -0.13981 0.00300 -0.14039 23 1PY -0.04232 0.31659 0.03662 0.02915 0.02782 24 1PZ 0.16629 0.00447 -0.07113 0.09382 -0.02216 25 7 H 1S 0.07757 -0.20235 0.17717 0.01970 0.04167 26 8 H 1S -0.25362 0.03097 -0.21561 -0.02954 0.12420 27 9 H 1S -0.17875 0.11333 0.24417 0.01023 0.07230 28 10 C 1S 0.07088 -0.06155 0.02578 0.06328 -0.01149 29 1PX 0.25879 0.06941 0.28163 -0.06731 0.09021 30 1PY -0.00763 0.30594 -0.17540 0.00302 -0.04045 31 1PZ 0.12401 0.06827 0.11834 0.26247 0.15582 32 11 C 1S 0.05903 -0.05716 -0.02329 0.05251 -0.03550 33 1PX 0.23428 0.18033 -0.20857 -0.08217 0.12999 34 1PY 0.11899 -0.26780 -0.27718 0.01637 0.03429 35 1PZ 0.09856 0.13150 -0.08006 0.24771 0.06103 36 12 H 1S -0.17838 0.10808 -0.25044 -0.03103 0.00010 37 13 H 1S -0.25656 0.03841 0.20746 -0.01928 0.09040 38 14 H 1S 0.18785 0.15697 -0.12323 0.08728 0.08496 39 15 S 1S -0.00362 -0.03347 -0.02012 -0.07739 -0.01230 40 1PX -0.01562 -0.05020 -0.02916 0.20609 0.31408 41 1PY -0.03576 0.00320 -0.01831 0.30810 -0.12392 42 1PZ 0.10652 0.12521 0.02459 -0.27360 0.02470 43 1D 0 0.01297 0.00985 0.00221 -0.01955 0.00900 44 1D+1 -0.00109 -0.00386 0.00299 -0.01030 0.02040 45 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00241 46 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04817 47 1D-2 0.00734 -0.00049 -0.00743 0.03787 0.02841 48 16 O 1S 0.01704 -0.02838 0.01984 -0.12512 0.22136 49 1PX -0.02626 -0.04999 -0.03855 0.42060 0.07962 50 1PY 0.04986 -0.03386 -0.02351 -0.08978 0.47035 51 1PZ 0.11509 0.14723 -0.01701 -0.27911 0.06448 52 17 O 1S -0.03599 0.03204 0.02085 0.06368 -0.31549 53 1PX -0.04658 0.01050 0.00251 0.27862 -0.38458 54 1PY -0.00606 -0.00709 -0.03694 0.20122 0.17814 55 1PZ 0.05934 0.09077 0.04089 -0.17368 -0.19016 56 18 H 1S 0.06890 -0.22919 -0.17240 -0.00516 -0.01023 57 19 H 1S 0.18727 0.13681 0.10474 0.11334 0.08599 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51311 -0.49681 1 1 C 1S -0.02332 0.02696 0.03764 -0.05881 0.00802 2 1PX -0.20300 0.22862 0.12255 0.10163 -0.11274 3 1PY 0.01516 0.07472 0.17679 -0.02851 0.30333 4 1PZ -0.07567 0.13371 0.05225 0.03700 0.10510 5 2 C 1S 0.02207 0.06661 0.00116 0.05273 0.06195 6 1PX 0.19070 -0.11510 -0.05735 -0.08161 0.08319 7 1PY -0.00746 0.43539 -0.00568 -0.11333 -0.10032 8 1PZ 0.12515 -0.02580 -0.03866 -0.04609 0.21009 9 3 C 1S 0.02191 0.05036 -0.03271 0.02935 -0.03621 10 1PX -0.19948 -0.19947 0.21621 0.09598 -0.00945 11 1PY -0.03158 -0.01131 -0.16550 0.11221 -0.15913 12 1PZ -0.06472 -0.05142 0.09519 0.05436 0.16816 13 4 C 1S 0.02509 -0.03890 -0.03186 -0.00671 -0.05853 14 1PX -0.20675 0.13896 0.14176 -0.08177 -0.13449 15 1PY -0.06152 0.03759 0.26099 -0.05175 0.17109 16 1PZ -0.04434 0.09128 0.04456 -0.11527 0.11270 17 5 C 1S 0.02202 -0.06570 -0.00338 -0.07176 0.04172 18 1PX 0.15983 -0.05982 -0.04459 0.07654 0.06094 19 1PY 0.09066 0.44765 -0.00647 -0.10641 0.13168 20 1PZ 0.11883 -0.02132 -0.03988 -0.00664 0.19123 21 6 C 1S -0.02296 -0.03169 0.03747 0.05232 0.02149 22 1PX -0.17135 -0.28856 0.16330 -0.09459 -0.01680 23 1PY -0.10715 -0.03476 -0.10608 0.05674 -0.30626 24 1PZ -0.05839 -0.13634 0.06928 -0.07941 0.14965 25 7 H 1S -0.00234 0.02404 -0.09940 -0.26709 -0.26888 26 8 H 1S 0.10240 -0.16875 -0.14375 -0.08180 -0.11740 27 9 H 1S 0.05580 -0.28769 -0.01044 0.08339 0.13059 28 10 C 1S -0.04930 0.01752 0.00554 0.03641 -0.03574 29 1PX 0.14352 0.15049 -0.23130 0.02178 -0.04188 30 1PY 0.00275 0.00555 0.08237 0.42870 0.35495 31 1PZ 0.06615 0.12163 -0.08429 0.12036 0.14599 32 11 C 1S -0.02898 -0.02076 -0.01274 -0.02967 -0.03302 33 1PX 0.12098 -0.11883 -0.16010 -0.17494 0.02600 34 1PY 0.07116 -0.04015 -0.19328 0.42929 -0.11926 35 1PZ 0.10512 -0.05701 -0.09983 -0.26514 0.13863 36 12 H 1S 0.04868 0.29749 -0.00166 -0.11611 0.09894 37 13 H 1S 0.09390 0.19809 -0.12682 0.12681 -0.08609 38 14 H 1S 0.11011 -0.09508 -0.11408 -0.27053 0.09138 39 15 S 1S -0.08461 -0.01278 -0.09967 -0.00940 0.04061 40 1PX -0.06154 0.02729 0.21434 0.00940 -0.10206 41 1PY 0.22073 -0.00730 0.14115 0.03327 -0.15828 42 1PZ 0.34475 0.01219 0.26329 0.04899 -0.03995 43 1D 0 0.02519 0.00338 0.01995 0.01325 -0.00744 44 1D+1 0.00741 0.00589 0.02287 0.00838 -0.00145 45 1D-1 0.03561 -0.00642 0.02980 -0.00830 -0.01526 46 1D+2 -0.04119 0.00034 0.02528 0.00631 -0.00607 47 1D-2 0.03921 0.00125 0.06339 0.01590 -0.05731 48 16 O 1S -0.16458 0.02511 0.01460 -0.00377 0.05781 49 1PX 0.19839 0.01107 0.20883 0.02430 -0.17631 50 1PY -0.20185 0.03691 0.17308 0.03488 -0.02624 51 1PZ 0.33166 -0.03085 0.28034 -0.05413 -0.05886 52 17 O 1S 0.08891 -0.02425 -0.14028 -0.00535 0.01098 53 1PX 0.13378 -0.03733 -0.13279 -0.00418 -0.10336 54 1PY 0.13590 0.01142 0.36540 0.06507 -0.26197 55 1PZ 0.40529 0.00890 0.15478 0.07318 -0.04534 56 18 H 1S 0.00427 -0.01017 -0.11656 0.35517 -0.13457 57 19 H 1S 0.08133 0.12166 -0.09436 0.22142 0.17230 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10789 -0.27342 0.08998 -0.02542 0.01672 3 1PY -0.15893 -0.04003 0.02193 0.30213 -0.04347 4 1PZ 0.29494 -0.12312 -0.25725 0.06170 0.02580 5 2 C 1S -0.04254 0.00915 0.00405 -0.02364 0.00199 6 1PX -0.21456 0.27125 0.14791 -0.06152 -0.02133 7 1PY 0.06246 0.09367 -0.01152 -0.31829 0.04196 8 1PZ 0.22205 0.18786 -0.20587 0.01909 -0.00895 9 3 C 1S 0.03790 0.05386 0.01220 0.00549 -0.01500 10 1PX -0.07130 -0.27058 0.02495 0.03324 0.02916 11 1PY 0.00983 -0.07300 0.01614 0.36164 -0.06490 12 1PZ 0.21220 -0.05706 -0.09283 0.02033 -0.01196 13 4 C 1S 0.01851 -0.06403 0.00564 0.01659 -0.00821 14 1PX -0.05927 0.29423 0.00141 0.14398 -0.08595 15 1PY 0.00132 0.02057 0.00599 -0.33078 0.04520 16 1PZ 0.28381 0.05596 0.14449 0.07575 -0.03828 17 5 C 1S -0.03159 -0.00258 -0.00446 -0.01520 0.01768 18 1PX -0.24011 -0.26187 -0.01340 -0.13259 0.06617 19 1PY -0.11453 -0.01798 0.01561 0.26986 -0.04050 20 1PZ 0.21769 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852406 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801877 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638777 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633158 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852239 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821425 Mulliken charges: 1 1 C -0.055117 2 C -0.259779 3 C 0.204475 4 C -0.142503 5 C -0.069793 6 C -0.221129 7 H 0.176690 8 H 0.141273 9 H 0.160584 10 C -0.543413 11 C -0.089216 12 H 0.143325 13 H 0.154485 14 H 0.147594 15 S 1.198123 16 O -0.638777 17 O -0.633158 18 H 0.147761 19 H 0.178575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086157 2 C -0.099195 3 C 0.204475 4 C -0.142503 5 C 0.073532 6 C -0.066645 10 C -0.188148 11 C 0.206139 15 S 1.198123 16 O -0.638777 17 O -0.633158 APT charges: 1 1 C -0.055117 2 C -0.259779 3 C 0.204475 4 C -0.142503 5 C -0.069793 6 C -0.221129 7 H 0.176690 8 H 0.141273 9 H 0.160584 10 C -0.543413 11 C -0.089216 12 H 0.143325 13 H 0.154485 14 H 0.147594 15 S 1.198123 16 O -0.638777 17 O -0.633158 18 H 0.147761 19 H 0.178575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086157 2 C -0.099195 3 C 0.204475 4 C -0.142503 5 C 0.073532 6 C -0.066645 10 C -0.188148 11 C 0.206139 15 S 1.198123 16 O -0.638777 17 O -0.633158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8200 Y= 0.5584 Z= -0.3802 Tot= 2.8997 N-N= 3.373154938810D+02 E-N=-6.031477108003D+02 KE=-3.430475043765D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168746 -0.903633 2 O -1.101675 -1.079800 3 O -1.080577 -0.893116 4 O -1.018451 -1.014058 5 O -0.992432 -1.003333 6 O -0.905683 -0.908853 7 O -0.848904 -0.859793 8 O -0.775892 -0.777237 9 O -0.747672 -0.660436 10 O -0.716779 -0.679383 11 O -0.636857 -0.621375 12 O -0.613533 -0.578997 13 O -0.593758 -0.609629 14 O -0.561409 -0.453674 15 O -0.544894 -0.420780 16 O -0.540175 -0.425702 17 O -0.531518 -0.525535 18 O -0.518630 -0.427128 19 O -0.513111 -0.530800 20 O -0.496811 -0.469526 21 O -0.481661 -0.445769 22 O -0.457802 -0.442638 23 O -0.443671 -0.332510 24 O -0.436210 -0.436609 25 O -0.427619 -0.277569 26 O -0.401414 -0.384044 27 O -0.380393 -0.366193 28 O -0.343875 -0.288695 29 O -0.312838 -0.335558 30 V -0.038819 -0.289058 31 V -0.013120 -0.177971 32 V 0.022820 -0.163531 33 V 0.030638 -0.238985 34 V 0.040733 -0.195700 35 V 0.088666 -0.205882 36 V 0.100923 -0.068863 37 V 0.138643 -0.214494 38 V 0.140115 -0.210255 39 V 0.156064 -0.225797 40 V 0.165491 -0.197085 41 V 0.179589 -0.216205 42 V 0.185509 -0.207827 43 V 0.189866 -0.214372 44 V 0.203152 -0.217391 45 V 0.205692 -0.239000 46 V 0.209846 -0.244551 47 V 0.210882 -0.255905 48 V 0.212362 -0.238429 49 V 0.219697 -0.221974 50 V 0.221230 -0.212581 51 V 0.222687 -0.224489 52 V 0.234455 -0.256049 53 V 0.279228 -0.063806 54 V 0.288630 -0.119638 55 V 0.294523 -0.095714 56 V 0.299869 -0.102748 57 V 0.331074 -0.035813 Total kinetic energy from orbitals=-3.430475043765D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.252 -14.941 106.597 18.817 -1.834 37.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000811 0.000001603 -0.000001906 2 6 0.000001862 -0.000000101 -0.000000113 3 6 -0.000002880 0.000002534 -0.000007069 4 6 -0.000010559 -0.000009113 0.000008622 5 6 0.000002011 0.000000566 0.000000317 6 6 -0.000000755 -0.000002318 -0.000000659 7 1 -0.000000222 0.000000048 -0.000002432 8 1 0.000000028 0.000000164 0.000000315 9 1 -0.000000719 0.000000197 0.000001804 10 6 0.000003510 -0.000000295 0.000003987 11 6 0.000004744 0.000008984 0.000005734 12 1 -0.000000238 -0.000000015 0.000000986 13 1 0.000000204 -0.000000159 -0.000000113 14 1 -0.000000404 -0.000001937 0.000000279 15 16 0.000003645 -0.000008561 -0.000005751 16 8 0.000001549 0.000008259 -0.000000802 17 8 0.000001075 -0.000000872 0.000001944 18 1 -0.000000621 0.000000995 -0.000006127 19 1 -0.000001421 0.000000023 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010559 RMS 0.000003682 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 0.2693 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 -2.765926 -1.139699 -0.433589 2 6 0 -1.614096 -1.555140 0.141619 3 6 0 -0.632013 -0.606630 0.667680 4 6 0 -0.934180 0.819739 0.535289 5 6 0 -2.180708 1.198911 -0.125911 6 6 0 -3.058427 0.273248 -0.575739 7 1 0 0.834439 -2.097615 1.157601 8 1 0 -3.505551 -1.848048 -0.807133 9 1 0 -1.384812 -2.614264 0.252798 10 6 0 0.573408 -1.047333 1.138219 11 6 0 -0.021055 1.772288 0.884925 12 1 0 -2.377947 2.266473 -0.230986 13 1 0 -3.995291 0.552787 -1.052535 14 1 0 0.820926 1.595793 1.544192 15 16 0 1.942493 -0.165560 -0.591618 16 8 0 1.424218 1.184678 -0.548276 17 8 0 3.208418 -0.653068 -0.150466 18 1 0 -0.134807 2.813595 0.608262 19 1 0 1.201690 -0.464682 1.803837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352838 0.000000 3 C 2.459785 1.463180 0.000000 4 C 2.851915 2.501462 1.464022 0.000000 5 C 2.430277 2.824433 2.507633 1.461092 0.000000 6 C 1.449891 2.437970 2.864918 2.458751 1.352622 7 H 4.051187 2.705886 2.147915 3.467887 4.648183 8 H 1.090109 2.136242 3.460261 3.940956 3.391642 9 H 2.133763 1.089346 2.183901 3.474945 3.913716 10 C 3.691919 2.456878 1.366992 2.474329 3.772107 11 C 4.213367 3.763251 2.465708 1.365061 2.452478 12 H 3.434179 3.914975 3.480030 2.182814 1.090702 13 H 2.181500 3.396977 3.951585 3.458735 2.137480 14 H 4.925449 4.221957 2.780284 2.168074 3.457827 15 S 4.810731 3.888174 2.899734 3.242836 4.368004 16 O 4.793036 4.148965 2.985870 2.620942 3.629613 17 O 6.000813 4.914844 3.926886 4.449780 5.698519 18 H 4.861767 4.635935 3.456687 2.149368 2.707753 19 H 4.604748 3.446841 2.161821 2.796586 4.234629 6 7 8 9 10 6 C 0.000000 7 H 4.876460 0.000000 8 H 2.180221 4.770532 0.000000 9 H 3.438777 2.451666 2.491601 0.000000 10 C 4.227506 1.082408 4.589493 2.659674 0.000000 11 C 3.688669 3.972703 5.302037 4.636944 2.892715 12 H 2.134210 5.594002 4.304964 5.004194 4.643977 13 H 1.087746 5.935960 2.462535 4.306822 5.313455 14 H 4.614392 3.713610 6.008925 4.925196 2.685553 15 S 5.020160 2.832029 5.705997 4.216651 2.375764 16 O 4.574447 3.745838 5.793709 4.792111 2.924041 17 O 6.349194 3.071406 6.851027 5.010656 2.959634 18 H 4.050034 5.035990 5.924202 5.581265 3.960957 19 H 4.935131 1.794148 5.557786 3.703568 1.085020 11 12 13 14 15 11 C 0.000000 12 H 2.654132 0.000000 13 H 4.586446 2.495489 0.000000 14 H 1.083843 3.719390 5.570171 0.000000 15 S 3.129050 4.971020 5.998812 2.986965 0.000000 16 O 2.118529 3.965780 5.479475 2.216167 1.446938 17 O 4.169398 6.303783 7.359432 3.691796 1.426480 18 H 1.083422 2.456697 4.772089 1.808986 3.824951 19 H 2.709896 4.941003 6.016869 2.111386 2.525167 16 17 18 19 16 O 0.000000 17 O 2.592090 0.000000 18 H 2.534069 4.875507 0.000000 19 H 2.881378 2.807445 3.736672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973183 0.6882026 0.5905294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9622684834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.090156 0.002153 0.034684 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387189747028E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-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= 17 RMS=2.71D-08 Max=2.26D-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 -0.000078665 0.000010612 -0.000125747 2 6 0.000057481 -0.000053745 -0.000016207 3 6 -0.000390114 0.000075317 0.000128532 4 6 -0.000495046 -0.000080839 0.000217880 5 6 -0.000122821 0.000082104 0.000060050 6 6 -0.000090882 -0.000132012 -0.000126160 7 1 -0.000088333 -0.000033324 0.000154131 8 1 0.000001622 -0.000001109 -0.000015310 9 1 -0.000001296 -0.000007059 -0.000014712 10 6 -0.000564649 -0.000327554 0.001385064 11 6 -0.000916181 0.000634593 0.001411936 12 1 -0.000022814 0.000002318 -0.000010767 13 1 0.000001424 -0.000012256 -0.000024970 14 1 -0.000164709 0.000087790 -0.000071810 15 16 0.001742206 0.000011139 -0.001572769 16 8 0.001261222 0.000175015 -0.001507561 17 8 0.000161588 -0.000419953 -0.000113070 18 1 -0.000207735 0.000050835 0.000260057 19 1 -0.000082297 -0.000061872 -0.000018567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742206 RMS 0.000529257 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 = 0.000003298 at pt 18 Maximum DWI gradient std dev = 0.070840982 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.26918 # 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 -2.765774 -1.140801 -0.434688 2 6 0 -1.614948 -1.555856 0.140556 3 6 0 -0.632799 -0.607427 0.670758 4 6 0 -0.936459 0.822315 0.538826 5 6 0 -2.183795 1.199188 -0.125957 6 6 0 -3.059046 0.273299 -0.576988 7 1 0 0.825274 -2.100377 1.174060 8 1 0 -3.505328 -1.848563 -0.809335 9 1 0 -1.384834 -2.614942 0.251053 10 6 0 0.563149 -1.050582 1.152989 11 6 0 -0.036292 1.777429 0.900149 12 1 0 -2.381187 2.266709 -0.231608 13 1 0 -3.995403 0.551324 -1.055819 14 1 0 0.819765 1.598936 1.539613 15 16 0 1.949332 -0.163999 -0.598225 16 8 0 1.436134 1.183175 -0.560873 17 8 0 3.209856 -0.656802 -0.151489 18 1 0 -0.157323 2.820851 0.635756 19 1 0 1.201325 -0.462291 1.803342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351880 0.000000 3 C 2.460911 1.464666 0.000000 4 C 2.854461 2.504928 1.467576 0.000000 5 C 2.430959 2.825754 2.510817 1.462811 0.000000 6 C 1.451185 2.438463 2.866919 2.460048 1.351578 7 H 4.050245 2.705424 2.146669 3.471218 4.650986 8 H 1.090058 2.135768 3.461577 3.943376 3.391495 9 H 2.133150 1.089414 2.184450 3.478303 3.915106 10 C 3.689253 2.454471 1.363534 2.476644 3.773972 11 C 4.212829 3.765624 2.469004 1.361285 2.449290 12 H 3.435153 3.916329 3.483072 2.183364 1.090747 13 H 2.181989 3.396776 3.953591 3.460269 2.136889 14 H 4.925456 4.223494 2.780807 2.165419 3.457643 15 S 4.817999 3.897070 2.911074 3.254765 4.377677 16 O 4.803418 4.159735 3.000610 2.639841 3.645997 17 O 6.001884 4.916535 3.929952 4.456036 5.704105 18 H 4.862567 4.639554 3.461271 2.147229 2.704919 19 H 4.605109 3.448497 2.160514 2.796308 4.235770 6 7 8 9 10 6 C 0.000000 7 H 4.877341 0.000000 8 H 2.180700 4.769841 0.000000 9 H 3.439560 2.449755 2.491636 0.000000 10 C 4.226793 1.082230 4.586937 2.656190 0.000000 11 C 3.685292 3.981797 5.301355 4.640346 2.901880 12 H 2.133650 5.597208 4.304989 5.005617 4.646574 13 H 1.087815 5.936565 2.461785 4.306765 5.312752 14 H 4.613295 3.717334 6.009096 4.927211 2.689846 15 S 5.027478 2.855531 5.712761 4.224341 2.402974 16 O 4.586369 3.763623 5.802691 4.800289 2.947728 17 O 6.351793 3.086619 6.851769 5.010741 2.976875 18 H 4.047316 5.047153 5.924597 5.585931 3.971726 19 H 4.935365 1.794640 5.558814 3.705634 1.084580 11 12 13 14 15 11 C 0.000000 12 H 2.649301 0.000000 13 H 4.582979 2.495509 0.000000 14 H 1.083333 3.718769 5.569524 0.000000 15 S 3.155467 4.979573 6.005078 2.992359 0.000000 16 O 2.157722 3.981759 5.490519 2.228186 1.442098 17 O 4.191528 6.309762 7.361599 3.696041 1.425253 18 H 1.083181 2.450503 4.768966 1.806858 3.856168 19 H 2.713633 4.941949 6.017325 2.112770 2.532986 16 17 18 19 16 O 0.000000 17 O 2.588282 0.000000 18 H 2.579343 4.904255 0.000000 19 H 2.890019 2.809519 3.740081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828563 0.6852983 0.5889735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5791530585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000382 0.000091 0.000334 Rot= 1.000000 -0.000049 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422915707168E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=6.35D-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=2.31D-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 -0.000042931 -0.000073875 -0.000188121 2 6 -0.000023024 -0.000080156 -0.000084176 3 6 -0.000354167 0.000026000 0.000339081 4 6 -0.000535469 0.000119926 0.000423263 5 6 -0.000334152 0.000066952 0.000063857 6 6 -0.000119329 -0.000100002 -0.000189228 7 1 -0.000125279 -0.000038369 0.000224568 8 1 0.000004343 -0.000005127 -0.000028302 9 1 0.000000524 -0.000007804 -0.000022918 10 6 -0.001163443 -0.000417214 0.002059331 11 6 -0.001748930 0.000803168 0.002082844 12 1 -0.000038810 0.000001834 -0.000009081 13 1 0.000001147 -0.000018493 -0.000039079 14 1 -0.000130004 0.000087258 -0.000062520 15 16 0.002647597 0.000336642 -0.002446400 16 8 0.002053582 -0.000006312 -0.002299955 17 8 0.000259095 -0.000715218 -0.000190973 18 1 -0.000285450 0.000048812 0.000368769 19 1 -0.000065299 -0.000028022 -0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647597 RMS 0.000819980 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038920980 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53834 # 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 -2.765656 -1.141859 -0.435993 2 6 0 -1.615757 -1.556439 0.139586 3 6 0 -0.633991 -0.607950 0.673905 4 6 0 -0.939153 0.824641 0.542451 5 6 0 -2.187037 1.199382 -0.125724 6 6 0 -3.059789 0.273158 -0.578329 7 1 0 0.815407 -2.102833 1.191756 8 1 0 -3.504838 -1.849215 -0.812000 9 1 0 -1.384677 -2.615466 0.249192 10 6 0 0.553035 -1.053327 1.167852 11 6 0 -0.051006 1.782260 0.915148 12 1 0 -2.384713 2.266829 -0.231962 13 1 0 -3.995496 0.549788 -1.059373 14 1 0 0.817505 1.602435 1.536510 15 16 0 1.956483 -0.162505 -0.605008 16 8 0 1.447813 1.182166 -0.573430 17 8 0 3.211421 -0.660983 -0.152546 18 1 0 -0.180322 2.827743 0.664038 19 1 0 1.199945 -0.460024 1.804203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461895 1.465944 0.000000 4 C 2.856675 2.507914 1.470619 0.000000 5 C 2.431558 2.826888 2.513524 1.464276 0.000000 6 C 1.452256 2.438863 2.868612 2.461174 1.350717 7 H 4.049328 2.704841 2.145600 3.474217 4.653498 8 H 1.090010 2.135384 3.462718 3.945476 3.391388 9 H 2.132627 1.089472 2.184956 3.481211 3.916300 10 C 3.686986 2.452368 1.360652 2.478813 3.775715 11 C 4.212527 3.767871 2.472079 1.358213 2.446587 12 H 3.435972 3.917489 3.485681 2.183865 1.090782 13 H 2.182379 3.396594 3.955290 3.461591 2.136397 14 H 4.925542 4.225002 2.781498 2.163091 3.457275 15 S 4.825588 3.906196 2.923114 3.267388 4.387847 16 O 4.813866 4.170588 3.015670 2.659064 3.662359 17 O 6.003086 4.918214 3.933577 4.462888 5.710081 18 H 4.863308 4.642906 3.465530 2.145467 2.702257 19 H 4.605364 3.449819 2.159347 2.796091 4.236732 6 7 8 9 10 6 C 0.000000 7 H 4.878081 0.000000 8 H 2.181086 4.769055 0.000000 9 H 3.440194 2.447773 2.491657 0.000000 10 C 4.226251 1.082069 4.584712 2.653100 0.000000 11 C 3.682477 3.990129 5.300906 4.643508 2.910202 12 H 2.133172 5.600150 4.304990 5.006834 4.649008 13 H 1.087876 5.937067 2.461128 4.306686 5.312216 14 H 4.612259 3.721273 6.009329 4.929248 2.694239 15 S 5.035225 2.880154 5.719603 4.232023 2.430280 16 O 4.598347 3.782464 5.811621 4.808504 2.971551 17 O 6.354682 3.102734 6.852366 5.010540 2.994061 18 H 4.044838 5.057721 5.924950 5.590268 3.981751 19 H 4.935519 1.794932 5.559618 3.707325 1.084179 11 12 13 14 15 11 C 0.000000 12 H 2.645157 0.000000 13 H 4.580034 2.495488 0.000000 14 H 1.082931 3.717944 5.568810 0.000000 15 S 3.181666 4.988668 6.011643 2.999730 0.000000 16 O 2.196005 3.997668 5.501423 2.241821 1.438013 17 O 4.213412 6.316257 7.363963 3.702270 1.424104 18 H 1.082965 2.444745 4.766002 1.805061 3.888187 19 H 2.717193 4.942820 6.017673 2.114630 2.542669 16 17 18 19 16 O 0.000000 17 O 2.585470 0.000000 18 H 2.624895 4.933755 0.000000 19 H 2.900235 2.813412 3.743598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684356 0.6822967 0.5873744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1891812039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470594209554E-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=6.62D-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 -0.000030603 -0.000112642 -0.000254839 2 6 -0.000058974 -0.000075184 -0.000106299 3 6 -0.000397190 0.000034232 0.000456824 4 6 -0.000627984 0.000191566 0.000556971 5 6 -0.000472387 0.000047985 0.000110646 6 6 -0.000154272 -0.000113681 -0.000239103 7 1 -0.000152048 -0.000034709 0.000272744 8 1 0.000009176 -0.000008901 -0.000040777 9 1 0.000003023 -0.000006183 -0.000027068 10 6 -0.001455907 -0.000391101 0.002442368 11 6 -0.002116535 0.000856676 0.002420102 12 1 -0.000051494 0.000000175 -0.000003675 13 1 0.000001335 -0.000022831 -0.000050593 14 1 -0.000128713 0.000088803 -0.000041898 15 16 0.003260452 0.000466949 -0.002991035 16 8 0.002433877 0.000010698 -0.002717886 17 8 0.000339846 -0.000963809 -0.000236487 18 1 -0.000329382 0.000044349 0.000427385 19 1 -0.000072219 -0.000012394 0.000022620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260452 RMS 0.000986630 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021729911 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80754 # 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 -2.765546 -1.142899 -0.437569 2 6 0 -1.616537 -1.556876 0.138717 3 6 0 -0.635616 -0.608186 0.677180 4 6 0 -0.942330 0.826742 0.546258 5 6 0 -2.190528 1.199474 -0.125136 6 6 0 -3.060676 0.272813 -0.579789 7 1 0 0.805028 -2.104787 1.210483 8 1 0 -3.504017 -1.850037 -0.815243 9 1 0 -1.384351 -2.615816 0.247300 10 6 0 0.543062 -1.055428 1.182777 11 6 0 -0.065176 1.786706 0.929861 12 1 0 -2.388674 2.266816 -0.231847 13 1 0 -3.995582 0.548151 -1.063247 14 1 0 0.814119 1.606093 1.534996 15 16 0 1.963985 -0.161048 -0.611985 16 8 0 1.459290 1.181634 -0.585898 17 8 0 3.213106 -0.665705 -0.153651 18 1 0 -0.203338 2.834079 0.692500 19 1 0 1.197498 -0.457651 1.806436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462760 1.467024 0.000000 4 C 2.858587 2.510434 1.473172 0.000000 5 C 2.432072 2.827817 2.515770 1.465502 0.000000 6 C 1.453123 2.439169 2.870026 2.462155 1.350026 7 H 4.048494 2.704231 2.144687 3.476826 4.655682 8 H 1.089964 2.135080 3.463704 3.947287 3.391316 9 H 2.132189 1.089520 2.185401 3.483671 3.917278 10 C 3.685113 2.450588 1.358284 2.480748 3.777265 11 C 4.212415 3.769903 2.474825 1.355758 2.444377 12 H 3.436642 3.918435 3.487862 2.184300 1.090810 13 H 2.182685 3.396426 3.956713 3.462726 2.136000 14 H 4.925644 4.226353 2.782196 2.161042 3.456773 15 S 4.833520 3.915613 2.935950 3.280842 4.398638 16 O 4.824386 4.181533 3.031082 2.678714 3.678830 17 O 6.004382 4.919870 3.937798 4.470450 5.716552 18 H 4.863981 4.645889 3.469335 2.144037 2.699886 19 H 4.605523 3.450851 2.158283 2.795814 4.237423 6 7 8 9 10 6 C 0.000000 7 H 4.878701 0.000000 8 H 2.181394 4.768264 0.000000 9 H 3.440685 2.445864 2.491666 0.000000 10 C 4.225848 1.081919 4.582831 2.650443 0.000000 11 C 3.680208 3.997464 5.300652 4.646322 2.917472 12 H 2.132768 5.602763 4.304976 5.007827 4.651187 13 H 1.087931 5.937490 2.460579 4.306594 5.311815 14 H 4.611289 3.725053 6.009556 4.931120 2.698375 15 S 5.043460 2.905631 5.726521 4.239765 2.457663 16 O 4.610433 3.802053 5.820486 4.816756 2.995352 17 O 6.357889 3.119400 6.852744 5.010020 3.011156 18 H 4.042670 5.067297 5.925261 5.594134 3.990707 19 H 4.935554 1.795062 5.560233 3.708709 1.083778 11 12 13 14 15 11 C 0.000000 12 H 2.641725 0.000000 13 H 4.577618 2.495434 0.000000 14 H 1.082575 3.717010 5.568064 0.000000 15 S 3.207573 4.998466 6.018558 3.009070 0.000000 16 O 2.233302 4.013701 5.512241 2.257123 1.434640 17 O 4.235027 6.323427 7.366546 3.710490 1.423044 18 H 1.082783 2.439651 4.763321 1.803598 3.920427 19 H 2.720269 4.943475 6.017873 2.116530 2.554258 16 17 18 19 16 O 0.000000 17 O 2.583674 0.000000 18 H 2.670058 4.963521 0.000000 19 H 2.911882 2.819203 3.746822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541250 0.6791881 0.5857293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7935644905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000442 0.000092 0.000421 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524189133159E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=6.76D-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=3.55D-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 -0.000016516 -0.000134899 -0.000314461 2 6 -0.000078102 -0.000057180 -0.000107802 3 6 -0.000442122 0.000057223 0.000535654 4 6 -0.000704007 0.000221235 0.000642931 5 6 -0.000571822 0.000025183 0.000167459 6 6 -0.000182603 -0.000132396 -0.000271451 7 1 -0.000165611 -0.000025728 0.000297686 8 1 0.000015009 -0.000012144 -0.000051989 9 1 0.000005813 -0.000003599 -0.000028464 10 6 -0.001585151 -0.000300383 0.002594208 11 6 -0.002242869 0.000824187 0.002521834 12 1 -0.000061596 -0.000001779 0.000004304 13 1 0.000001277 -0.000025646 -0.000057879 14 1 -0.000127640 0.000085477 -0.000015202 15 16 0.003612957 0.000539393 -0.003266799 16 8 0.002579802 0.000055338 -0.002874839 17 8 0.000383963 -0.001149502 -0.000266175 18 1 -0.000341425 0.000033720 0.000445194 19 1 -0.000079358 0.000001501 0.000045792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612957 RMS 0.001063098 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015053552 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07675 # 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 -2.765401 -1.143939 -0.439434 2 6 0 -1.617295 -1.557178 0.137950 3 6 0 -0.637648 -0.608158 0.680638 4 6 0 -0.945980 0.828670 0.550275 5 6 0 -2.194305 1.199473 -0.124192 6 6 0 -3.061705 0.272284 -0.581357 7 1 0 0.794352 -2.106149 1.229911 8 1 0 -3.502821 -1.851031 -0.819116 9 1 0 -1.383858 -2.615997 0.245425 10 6 0 0.533222 -1.056856 1.197680 11 6 0 -0.078862 1.790752 0.944263 12 1 0 -2.393131 2.266681 -0.231177 13 1 0 -3.995693 0.546397 -1.067386 14 1 0 0.809723 1.609747 1.534986 15 16 0 1.971814 -0.159592 -0.619119 16 8 0 1.470629 1.181474 -0.598250 17 8 0 3.214866 -0.670956 -0.154820 18 1 0 -0.225987 2.839762 0.720649 19 1 0 1.194119 -0.455018 1.809841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463526 1.467943 0.000000 4 C 2.860246 2.512558 1.475310 0.000000 5 C 2.432510 2.828565 2.517630 1.466532 0.000000 6 C 1.453832 2.439396 2.871212 2.463016 1.349467 7 H 4.047766 2.703662 2.143899 3.479055 4.657553 8 H 1.089920 2.134839 3.464565 3.948857 3.391269 9 H 2.131818 1.089560 2.185785 3.485743 3.918067 10 C 3.683564 2.449096 1.356318 2.482415 3.778594 11 C 4.212425 3.771677 2.477198 1.353780 2.442603 12 H 3.437192 3.919193 3.489675 2.184672 1.090831 13 H 2.182929 3.396269 3.957910 3.463705 2.135678 14 H 4.925712 4.227475 2.782786 2.159220 3.456210 15 S 4.841739 3.925316 2.949555 3.295097 4.410052 16 O 4.834948 4.192550 3.046830 2.698810 3.695511 17 O 6.005690 4.921471 3.942563 4.478691 5.723511 18 H 4.864596 4.648479 3.472639 2.142874 2.697885 19 H 4.605611 3.451669 2.157295 2.795422 4.237834 6 7 8 9 10 6 C 0.000000 7 H 4.879222 0.000000 8 H 2.181646 4.767525 0.000000 9 H 3.441062 2.444127 2.491671 0.000000 10 C 4.225528 1.081778 4.581247 2.648189 0.000000 11 C 3.678398 4.003740 5.300527 4.648745 2.923652 12 H 2.132425 5.605040 4.304955 5.008626 4.653072 13 H 1.087978 5.937854 2.460127 4.306494 5.311498 14 H 4.610387 3.728430 6.009727 4.932716 2.702037 15 S 5.052154 2.931623 5.733463 4.247576 2.485034 16 O 4.622658 3.822040 5.829243 4.825005 3.018977 17 O 6.361366 3.136263 6.852823 5.009156 3.028100 18 H 4.040849 5.075675 5.925543 5.597483 3.998449 19 H 4.935467 1.795095 5.560712 3.709878 1.083391 11 12 13 14 15 11 C 0.000000 12 H 2.638941 0.000000 13 H 4.575665 2.495361 0.000000 14 H 1.082266 3.716069 5.567322 0.000000 15 S 3.233153 5.008997 6.025820 3.020130 0.000000 16 O 2.269689 4.030020 5.523051 2.273964 1.431810 17 O 4.256364 6.331286 7.369321 3.720452 1.422057 18 H 1.082622 2.435346 4.761016 1.802436 3.952396 19 H 2.722717 4.943861 6.017924 2.118150 2.567477 16 17 18 19 16 O 0.000000 17 O 2.582729 0.000000 18 H 2.714392 4.993101 0.000000 19 H 2.924631 2.826649 3.749482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400082 0.6759861 0.5840459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3952875408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579732027779E-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 0.000000929 -0.000146773 -0.000365594 2 6 -0.000086197 -0.000035581 -0.000096874 3 6 -0.000483464 0.000084810 0.000588061 4 6 -0.000762968 0.000226676 0.000694837 5 6 -0.000641863 0.000003865 0.000223900 6 6 -0.000203836 -0.000150657 -0.000289095 7 1 -0.000168398 -0.000014226 0.000304063 8 1 0.000021201 -0.000014659 -0.000061700 9 1 0.000008389 -0.000000852 -0.000027772 10 6 -0.001606140 -0.000182710 0.002592334 11 6 -0.002223136 0.000747642 0.002477875 12 1 -0.000069674 -0.000003601 0.000013434 13 1 0.000000846 -0.000027441 -0.000061501 14 1 -0.000126689 0.000078789 0.000011148 15 16 0.003774275 0.000574214 -0.003351969 16 8 0.002586211 0.000102884 -0.002864021 17 8 0.000397659 -0.001277854 -0.000285829 18 1 -0.000331764 0.000022026 0.000434255 19 1 -0.000085382 0.000013448 0.000064448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774275 RMS 0.001080243 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011742849 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.34597 # 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 -2.765184 -1.144995 -0.441609 2 6 0 -1.618033 -1.557360 0.137292 3 6 0 -0.640075 -0.607886 0.684326 4 6 0 -0.950098 0.830466 0.554524 5 6 0 -2.198403 1.199386 -0.122889 6 6 0 -3.062871 0.271587 -0.583022 7 1 0 0.783583 -2.106858 1.249718 8 1 0 -3.501206 -1.852194 -0.823671 9 1 0 -1.383205 -2.616023 0.243609 10 6 0 0.523517 -1.057603 1.212483 11 6 0 -0.092115 1.794409 0.958329 12 1 0 -2.398142 2.266438 -0.229885 13 1 0 -3.995854 0.544511 -1.071735 14 1 0 0.804411 1.613281 1.536394 15 16 0 1.979947 -0.158119 -0.626378 16 8 0 1.481897 1.181610 -0.610457 17 8 0 3.216663 -0.676727 -0.156067 18 1 0 -0.247970 2.844768 0.748068 19 1 0 1.189920 -0.452018 1.814245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464204 1.468723 0.000000 4 C 2.861689 2.514345 1.477098 0.000000 5 C 2.432888 2.829164 2.519169 1.467398 0.000000 6 C 1.454414 2.439561 2.872209 2.463771 1.349014 7 H 4.047161 2.703183 2.143219 3.480922 4.659135 8 H 1.089877 2.134647 3.465318 3.950220 3.391244 9 H 2.131505 1.089594 2.186112 3.487482 3.918700 10 C 3.682284 2.447862 1.354674 2.483798 3.779691 11 C 4.212507 3.773179 2.479185 1.352176 2.441216 12 H 3.437647 3.919798 3.491178 2.184982 1.090845 13 H 2.183126 3.396122 3.958917 3.464552 2.135416 14 H 4.925707 4.228319 2.783190 2.157584 3.455636 15 S 4.850188 3.935292 2.963908 3.310135 4.422095 16 O 4.845544 4.203647 3.062927 2.719391 3.712499 17 O 6.006938 4.922992 3.947838 4.487590 5.730954 18 H 4.865173 4.650683 3.475432 2.141928 2.696301 19 H 4.605643 3.452326 2.156362 2.794878 4.237966 6 7 8 9 10 6 C 0.000000 7 H 4.879666 0.000000 8 H 2.181856 4.766887 0.000000 9 H 3.441350 2.442637 2.491676 0.000000 10 C 4.225253 1.081646 4.579924 2.646315 0.000000 11 C 3.676974 4.008945 5.300485 4.650768 2.928748 12 H 2.132135 5.606988 4.304934 5.009263 4.654650 13 H 1.088019 5.938175 2.459758 4.306395 5.311228 14 H 4.609548 3.731226 6.009806 4.933961 2.705076 15 S 5.061278 2.957804 5.740371 4.255462 2.512303 16 O 4.635063 3.842123 5.837872 4.833245 3.042314 17 O 6.365071 3.152996 6.852531 5.007933 3.044837 18 H 4.039397 5.082751 5.925822 5.600310 4.004918 19 H 4.935254 1.795075 5.561094 3.710901 1.083025 11 12 13 14 15 11 C 0.000000 12 H 2.636746 0.000000 13 H 4.574121 2.495280 0.000000 14 H 1.082001 3.715199 5.566610 0.000000 15 S 3.258389 5.020293 6.033426 3.032709 0.000000 16 O 2.305239 4.046776 5.533934 2.292225 1.429398 17 O 4.277429 6.339851 7.372264 3.731959 1.421131 18 H 1.082476 2.431892 4.759149 1.801534 3.983722 19 H 2.724452 4.943952 6.017824 2.119264 2.582084 16 17 18 19 16 O 0.000000 17 O 2.582498 0.000000 18 H 2.757558 5.022158 0.000000 19 H 2.938226 2.835544 3.751408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261379 0.6727024 0.5823281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9964057889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634708007328E-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 0.000021582 -0.000152365 -0.000406974 2 6 -0.000087790 -0.000015453 -0.000079303 3 6 -0.000516682 0.000110368 0.000622118 4 6 -0.000804114 0.000220074 0.000722465 5 6 -0.000689544 -0.000013988 0.000273872 6 6 -0.000217891 -0.000165200 -0.000294687 7 1 -0.000163046 -0.000002389 0.000296447 8 1 0.000027296 -0.000016364 -0.000069719 9 1 0.000010507 0.000001627 -0.000025644 10 6 -0.001559398 -0.000062419 0.002491350 11 6 -0.002122021 0.000654103 0.002347394 12 1 -0.000076001 -0.000005147 0.000022579 13 1 0.000000107 -0.000028504 -0.000062192 14 1 -0.000124466 0.000070060 0.000034156 15 16 0.003796170 0.000583533 -0.003306385 16 8 0.002514983 0.000141991 -0.002749292 17 8 0.000388338 -0.001355695 -0.000298591 18 1 -0.000308915 0.000012149 0.000404691 19 1 -0.000089114 0.000023619 0.000077714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796170 RMS 0.001059423 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= -0.0000080378 Current lowest Hessian eigenvalue = 0.0000445883 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009882835 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61519 # 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 -2.764860 -1.146077 -0.444106 2 6 0 -1.618754 -1.557438 0.136749 3 6 0 -0.642886 -0.607392 0.688279 4 6 0 -0.954683 0.832162 0.559027 5 6 0 -2.202846 1.199224 -0.121228 6 6 0 -3.064170 0.270733 -0.584770 7 1 0 0.772907 -2.106885 1.269595 8 1 0 -3.499136 -1.853521 -0.828947 9 1 0 -1.382401 -2.615908 0.241892 10 6 0 0.513960 -1.057680 1.227111 11 6 0 -0.104986 1.797707 0.972034 12 1 0 -2.403755 2.266096 -0.227923 13 1 0 -3.996089 0.542479 -1.076242 14 1 0 0.798270 1.616627 1.539109 15 16 0 1.988352 -0.156623 -0.633729 16 8 0 1.493163 1.181987 -0.622492 17 8 0 3.218464 -0.682995 -0.157406 18 1 0 -0.269087 2.849124 0.774419 19 1 0 1.185007 -0.448591 1.819490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862943 2.515849 1.478593 0.000000 5 C 2.433218 2.829648 2.520444 1.468125 0.000000 6 C 1.454897 2.439678 2.873042 2.464428 1.348646 7 H 4.046692 2.702827 2.142634 3.482452 4.660456 8 H 1.089835 2.134495 3.465974 3.951405 3.391237 9 H 2.131241 1.089622 2.186385 3.488939 3.919211 10 C 3.681228 2.446859 1.353290 2.484905 3.780565 11 C 4.212629 3.774413 2.480797 1.350865 2.440167 12 H 3.438031 3.920284 3.492423 2.185238 1.090854 13 H 2.183287 3.395986 3.959761 3.465281 2.135203 14 H 4.925604 4.228866 2.783362 2.156106 3.455089 15 S 4.858806 3.945520 2.978979 3.325931 4.434763 16 O 4.856178 4.214846 3.079400 2.740495 3.729885 17 O 6.008062 4.924414 3.953597 4.497125 5.738873 18 H 4.865729 4.652528 3.477737 2.141162 2.695140 19 H 4.605627 3.452859 2.155470 2.794167 4.237833 6 7 8 9 10 6 C 0.000000 7 H 4.880051 0.000000 8 H 2.182034 4.766384 0.000000 9 H 3.441571 2.441440 2.491686 0.000000 10 C 4.224998 1.081522 4.578829 2.644790 0.000000 11 C 3.675875 4.013113 5.300495 4.652406 2.932813 12 H 2.131891 5.608628 4.304919 5.009775 4.655929 13 H 1.088055 5.938468 2.459457 4.306304 5.310978 14 H 4.608767 3.733340 6.009768 4.934820 2.707415 15 S 5.070800 2.983868 5.747181 4.263422 2.539382 16 O 4.647697 3.862052 5.846365 4.841491 3.065286 17 O 6.368966 3.169313 6.851806 5.006351 3.061310 18 H 4.038315 5.088515 5.926118 5.602645 4.010139 19 H 4.934916 1.795035 5.561406 3.711827 1.082685 11 12 13 14 15 11 C 0.000000 12 H 2.635076 0.000000 13 H 4.572933 2.495201 0.000000 14 H 1.081774 3.714455 5.565945 0.000000 15 S 3.283282 5.032380 6.041366 3.046627 0.000000 16 O 2.340022 4.064105 5.544975 2.311776 1.427311 17 O 4.298236 6.349130 7.375353 3.744831 1.420256 18 H 1.082340 2.429284 4.757742 1.800847 4.014154 19 H 2.725457 4.943747 6.017578 2.119741 2.597863 16 17 18 19 16 O 0.000000 17 O 2.582853 0.000000 18 H 2.799327 5.050463 0.000000 19 H 2.952460 2.845700 3.752531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125461 0.6693491 0.5805783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5983591408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687592422054E-02 A.U. after 14 cycles NFock= 13 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=1.42D-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 0.000043834 -0.000153918 -0.000437876 2 6 -0.000085679 0.000001167 -0.000058849 3 6 -0.000540100 0.000131036 0.000641768 4 6 -0.000828402 0.000207945 0.000732270 5 6 -0.000719426 -0.000028043 0.000314728 6 6 -0.000225415 -0.000175129 -0.000290898 7 1 -0.000152206 0.000008259 0.000279200 8 1 0.000032948 -0.000017262 -0.000075883 9 1 0.000012090 0.000003669 -0.000022655 10 6 -0.001472193 0.000045935 0.002330874 11 6 -0.001980190 0.000560747 0.002170016 12 1 -0.000080715 -0.000006429 0.000030940 13 1 -0.000000786 -0.000029011 -0.000060735 14 1 -0.000120769 0.000060762 0.000052399 15 16 0.003719062 0.000573057 -0.003175673 16 8 0.002404526 0.000170898 -0.002574505 17 8 0.000363459 -0.001390892 -0.000306034 18 1 -0.000279647 0.000005363 0.000364944 19 1 -0.000090392 0.000031847 0.000085969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719062 RMS 0.001015315 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008541797 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88441 # 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 -2.764402 -1.147193 -0.446928 2 6 0 -1.619460 -1.557429 0.136328 3 6 0 -0.646068 -0.606695 0.692520 4 6 0 -0.959726 0.833786 0.563792 5 6 0 -2.207651 1.198997 -0.119210 6 6 0 -3.065597 0.269733 -0.586585 7 1 0 0.762480 -2.106236 1.289264 8 1 0 -3.496583 -1.855001 -0.834964 9 1 0 -1.381454 -2.615667 0.240305 10 6 0 0.504568 -1.057124 1.241492 11 6 0 -0.117525 1.800695 0.985350 12 1 0 -2.410003 2.265663 -0.225264 13 1 0 -3.996415 0.540289 -1.080861 14 1 0 0.791385 1.619769 1.543000 15 16 0 1.996994 -0.155111 -0.641143 16 8 0 1.504497 1.182571 -0.634327 17 8 0 3.220243 -0.689730 -0.158842 18 1 0 -0.289237 2.852904 0.799464 19 1 0 1.179476 -0.444717 1.825437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469944 0.000000 4 C 2.864034 2.517118 1.479844 0.000000 5 C 2.433511 2.830044 2.521502 1.468737 0.000000 6 C 1.455301 2.439761 2.873735 2.464998 1.348347 7 H 4.046359 2.702607 2.142133 3.483680 4.661549 8 H 1.089795 2.134374 3.466542 3.952435 3.391247 9 H 2.131021 1.089645 2.186609 3.490161 3.919632 10 C 3.680359 2.446056 1.352117 2.485754 3.781233 11 C 4.212769 3.775399 2.482062 1.349787 2.439409 12 H 3.438360 3.920681 3.493456 2.185449 1.090858 13 H 2.183420 3.395863 3.960465 3.465907 2.135029 14 H 4.925395 4.229123 2.783294 2.154763 3.454592 15 S 4.867530 3.955970 2.994723 3.342451 4.448040 16 O 4.866869 4.226182 3.096276 2.762161 3.747754 17 O 6.009013 4.925723 3.959807 4.507264 5.747250 18 H 4.866283 4.654060 3.479596 2.140544 2.694379 19 H 4.605572 3.453297 2.154611 2.793296 4.237462 6 7 8 9 10 6 C 0.000000 7 H 4.880390 0.000000 8 H 2.182187 4.766034 0.000000 9 H 3.441746 2.440551 2.491703 0.000000 10 C 4.224747 1.081405 4.577935 2.643580 0.000000 11 C 3.675044 4.016327 5.300537 4.653693 2.935939 12 H 2.131688 5.609986 4.304912 5.010195 4.656931 13 H 1.088087 5.938743 2.459210 4.306223 5.310735 14 H 4.608040 3.734746 6.009610 4.935297 2.709045 15 S 5.080679 3.009549 5.753833 4.271440 2.566179 16 O 4.660612 3.881628 5.854733 4.849774 3.087844 17 O 6.373014 3.184980 6.850602 5.004415 3.077466 18 H 4.037582 5.093042 5.926449 5.604539 4.014203 19 H 4.934464 1.794996 5.561670 3.712686 1.082375 11 12 13 14 15 11 C 0.000000 12 H 2.633863 0.000000 13 H 4.572050 2.495129 0.000000 14 H 1.081585 3.713869 5.565335 0.000000 15 S 3.307846 5.045268 6.049619 3.061727 0.000000 16 O 2.374108 4.082124 5.556254 2.332472 1.425479 17 O 4.318806 6.359121 7.378565 3.758909 1.419425 18 H 1.082211 2.427461 4.756783 1.800336 4.043557 19 H 2.725773 4.943268 6.017197 2.119549 2.614618 16 17 18 19 16 O 0.000000 17 O 2.583675 0.000000 18 H 2.839586 5.077898 0.000000 19 H 2.967178 2.856943 3.752871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992493 0.6659384 0.5787972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2021064827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000482 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737531943315E-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=9.04D-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=9.27D-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 0.000065719 -0.000152666 -0.000457863 2 6 -0.000081536 0.000013964 -0.000038212 3 6 -0.000553140 0.000146091 0.000648881 4 6 -0.000837431 0.000193791 0.000728555 5 6 -0.000734819 -0.000038825 0.000345699 6 6 -0.000227416 -0.000180639 -0.000280189 7 1 -0.000138211 0.000016878 0.000256134 8 1 0.000037900 -0.000017428 -0.000080061 9 1 0.000013164 0.000005256 -0.000019274 10 6 -0.001363136 0.000134962 0.002139222 11 6 -0.001823145 0.000477367 0.001972277 12 1 -0.000083919 -0.000007531 0.000038027 13 1 -0.000001693 -0.000029075 -0.000057846 14 1 -0.000115854 0.000052097 0.000065461 15 16 0.003574350 0.000546719 -0.002993777 16 8 0.002278199 0.000190911 -0.002369481 17 8 0.000329266 -0.001391505 -0.000309001 18 1 -0.000248781 0.000001664 0.000321404 19 1 -0.000089514 0.000037967 0.000090044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574350 RMS 0.000957978 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007515742 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15364 # 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 -2.763794 -1.148347 -0.450067 2 6 0 -1.620151 -1.557345 0.136034 3 6 0 -0.649599 -0.605814 0.697054 4 6 0 -0.965209 0.835362 0.568823 5 6 0 -2.212825 1.198709 -0.116843 6 6 0 -3.067144 0.268595 -0.588451 7 1 0 0.752423 -2.104944 1.308486 8 1 0 -3.493537 -1.856625 -0.841713 9 1 0 -1.380376 -2.615315 0.238870 10 6 0 0.495361 -1.055984 1.255562 11 6 0 -0.129786 1.803436 0.998257 12 1 0 -2.416905 2.265144 -0.221901 13 1 0 -3.996844 0.537935 -1.085551 14 1 0 0.783839 1.622734 1.547914 15 16 0 2.005834 -0.153594 -0.648591 16 8 0 1.515969 1.183335 -0.645934 17 8 0 3.221976 -0.696894 -0.160380 18 1 0 -0.308413 2.856202 0.823058 19 1 0 1.173421 -0.440417 1.831964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864985 2.518194 1.480891 0.000000 5 C 2.433778 2.830378 2.522381 1.469253 0.000000 6 C 1.455642 2.439820 2.874306 2.465489 1.348104 7 H 4.046155 2.702520 2.141707 3.484646 4.662444 8 H 1.089757 2.134276 3.467033 3.953334 3.391272 9 H 2.130839 1.089664 2.186792 3.491189 3.919985 10 C 3.679645 2.445423 1.351117 2.486375 3.781720 11 C 4.212916 3.776171 2.483025 1.348893 2.438892 12 H 3.438649 3.921014 3.494316 2.185621 1.090857 13 H 2.183529 3.395753 3.961046 3.466443 2.134886 14 H 4.925090 4.229121 2.783007 2.153542 3.454158 15 S 4.876299 3.966601 3.011078 3.359647 4.461902 16 O 4.877650 4.237693 3.113576 2.784414 3.766175 17 O 6.009755 4.926908 3.966431 4.517971 5.756063 18 H 4.866842 4.655325 3.481068 2.140049 2.693972 19 H 4.605485 3.453658 2.153783 2.792289 4.236892 6 7 8 9 10 6 C 0.000000 7 H 4.880691 0.000000 8 H 2.182319 4.765837 0.000000 9 H 3.441886 2.439957 2.491730 0.000000 10 C 4.224491 1.081295 4.577215 2.642643 0.000000 11 C 3.674432 4.018702 5.300600 4.654675 2.938247 12 H 2.131520 5.611095 4.304914 5.010547 4.657690 13 H 1.088115 5.939003 2.459002 4.306156 5.310488 14 H 4.607365 3.735491 6.009343 4.935430 2.710022 15 S 5.090871 3.034626 5.760269 4.279495 2.592612 16 O 4.673861 3.900710 5.863006 4.858130 3.109964 17 O 6.377181 3.199822 6.848891 5.002137 3.093261 18 H 4.037160 5.096467 5.926822 5.606057 4.017251 19 H 4.933913 1.794971 5.561897 3.713490 1.082095 11 12 13 14 15 11 C 0.000000 12 H 2.633035 0.000000 13 H 4.571421 2.495065 0.000000 14 H 1.081428 3.713448 5.564787 0.000000 15 S 3.332109 5.058950 6.058159 3.077864 0.000000 16 O 2.407571 4.100927 5.567846 2.354157 1.423852 17 O 4.339170 6.369806 7.381876 3.774050 1.418635 18 H 1.082090 2.426319 4.756225 1.799965 4.071899 19 H 2.725489 4.942556 6.016703 2.118737 2.632173 16 17 18 19 16 O 0.000000 17 O 2.584857 0.000000 18 H 2.878331 5.104438 0.000000 19 H 2.982262 2.869109 3.752522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862536 0.6624825 0.5769849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8082529489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784120765093E-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=2.23D-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 0.000085442 -0.000149385 -0.000466984 2 6 -0.000076194 0.000023447 -0.000019353 3 6 -0.000555923 0.000155914 0.000644515 4 6 -0.000833153 0.000179473 0.000714284 5 6 -0.000738340 -0.000047101 0.000366964 6 6 -0.000225121 -0.000182347 -0.000264591 7 1 -0.000122921 0.000023183 0.000230319 8 1 0.000041952 -0.000016980 -0.000082173 9 1 0.000013813 0.000006441 -0.000015875 10 6 -0.001244973 0.000202334 0.001936202 11 6 -0.001666431 0.000408344 0.001771757 12 1 -0.000085724 -0.000008539 0.000043592 13 1 -0.000002517 -0.000028785 -0.000054088 14 1 -0.000110158 0.000044796 0.000073655 15 16 0.003386468 0.000508159 -0.002785315 16 8 0.002149534 0.000204000 -0.002154220 17 8 0.000290505 -0.001365346 -0.000308066 18 1 -0.000219372 0.000000398 0.000278470 19 1 -0.000086885 0.000041994 0.000090908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386468 RMS 0.000894259 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006712695 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42286 # 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 -2.763026 -1.149540 -0.453498 2 6 0 -1.620822 -1.557196 0.135862 3 6 0 -0.653448 -0.604765 0.701864 4 6 0 -0.971109 0.836907 0.574108 5 6 0 -2.218367 1.198363 -0.114139 6 6 0 -3.068806 0.267327 -0.590349 7 1 0 0.742821 -2.103067 1.327075 8 1 0 -3.490005 -1.858380 -0.849147 9 1 0 -1.379172 -2.614862 0.237599 10 6 0 0.486355 -1.054325 1.269268 11 6 0 -0.141825 1.806000 1.010743 12 1 0 -2.424461 2.264538 -0.217851 13 1 0 -3.997382 0.535414 -1.090276 14 1 0 0.775709 1.625583 1.553689 15 16 0 2.014830 -0.152092 -0.656050 16 8 0 1.527643 1.184266 -0.657289 17 8 0 3.223644 -0.704446 -0.162019 18 1 0 -0.326684 2.859126 0.845150 19 1 0 1.166930 -0.435734 1.838964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470815 0.000000 4 C 2.865817 2.519110 1.481772 0.000000 5 C 2.434023 2.830666 2.523114 1.469690 0.000000 6 C 1.455933 2.439861 2.874771 2.465910 1.347906 7 H 4.046062 2.702549 2.141347 3.485392 4.663172 8 H 1.089721 2.134198 3.467455 3.954120 3.391310 9 H 2.130689 1.089680 2.186940 3.492057 3.920288 10 C 3.679058 2.444931 1.350260 2.486806 3.782055 11 C 4.213064 3.776763 2.483738 1.348148 2.438568 12 H 3.438908 3.921301 3.495034 2.185764 1.090853 13 H 2.183619 3.395654 3.961523 3.466901 2.134769 14 H 4.924708 4.228910 2.782544 2.152432 3.453790 15 S 4.885062 3.977362 3.027962 3.377461 4.476310 16 O 4.888560 4.249416 3.131307 2.807269 3.785209 17 O 6.010265 4.927959 3.973421 4.529195 5.765281 18 H 4.867407 4.656371 3.482219 2.139654 2.693852 19 H 4.605372 3.453954 2.152985 2.791180 4.236169 6 7 8 9 10 6 C 0.000000 7 H 4.880961 0.000000 8 H 2.182434 4.765778 0.000000 9 H 3.442002 2.439620 2.491767 0.000000 10 C 4.224229 1.081192 4.576640 2.641933 0.000000 11 C 3.673994 4.020381 5.300678 4.655406 2.939881 12 H 2.131382 5.611992 4.304925 5.010850 4.658243 13 H 1.088141 5.939250 2.458826 4.306103 5.310237 14 H 4.606740 3.735675 6.008989 4.935279 2.710448 15 S 5.101331 3.058937 5.766448 4.287551 2.618609 16 O 4.687494 3.919209 5.871226 4.866597 3.131643 17 O 6.381437 3.213724 6.846664 4.999530 3.108657 18 H 4.036994 5.098966 5.927235 5.607263 4.019453 19 H 4.933287 1.794964 5.562096 3.714243 1.081846 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570995 2.495010 0.000000 14 H 1.081300 3.713180 5.564299 0.000000 15 S 3.356111 5.073404 6.066952 3.094915 0.000000 16 O 2.440493 4.120585 5.579820 2.376676 1.422394 17 O 4.359368 6.381150 7.385265 3.790129 1.417884 18 H 1.081975 2.425732 4.756001 1.799701 4.099234 19 H 2.724731 4.941665 6.016120 2.117419 2.650374 16 17 18 19 16 O 0.000000 17 O 2.586299 0.000000 18 H 2.915649 5.130133 0.000000 19 H 2.997631 2.882050 3.751620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735583 0.6589933 0.5751413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4171485807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827243524037E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=9.44D-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 0.000101698 -0.000144618 -0.000465733 2 6 -0.000069978 0.000030376 -0.000003641 3 6 -0.000549146 0.000161367 0.000629725 4 6 -0.000817750 0.000165952 0.000691654 5 6 -0.000732198 -0.000053556 0.000379102 6 6 -0.000219820 -0.000181027 -0.000245663 7 1 -0.000107689 0.000027295 0.000204042 8 1 0.000044982 -0.000016063 -0.000082261 9 1 0.000014160 0.000007305 -0.000012746 10 6 -0.001126210 0.000249104 0.001735165 11 6 -0.001518888 0.000354271 0.001579730 12 1 -0.000086260 -0.000009514 0.000047554 13 1 -0.000003222 -0.000028218 -0.000049860 14 1 -0.000104117 0.000039132 0.000077739 15 16 0.003174271 0.000461127 -0.002567602 16 8 0.002025702 0.000211919 -0.001941769 17 8 0.000250542 -0.001319688 -0.000303722 18 1 -0.000193044 0.000000712 0.000238829 19 1 -0.000083032 0.000044123 0.000089458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174271 RMS 0.000828748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.69210 # 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 -2.762099 -1.150772 -0.457186 2 6 0 -1.621469 -1.556990 0.135804 3 6 0 -0.657576 -0.603563 0.706918 4 6 0 -0.977393 0.838436 0.579628 5 6 0 -2.224267 1.197961 -0.111118 6 6 0 -3.070579 0.265936 -0.592260 7 1 0 0.733722 -2.100674 1.344896 8 1 0 -3.486014 -1.860254 -0.857189 9 1 0 -1.377844 -2.614318 0.236488 10 6 0 0.477567 -1.052214 1.282571 11 6 0 -0.153700 1.808456 1.022809 12 1 0 -2.432659 2.263845 -0.213152 13 1 0 -3.998037 0.532727 -1.095000 14 1 0 0.767063 1.628397 1.560172 15 16 0 2.023940 -0.150624 -0.663499 16 8 0 1.539579 1.185352 -0.668370 17 8 0 3.225234 -0.712339 -0.163756 18 1 0 -0.344170 2.861781 0.865768 19 1 0 1.160083 -0.430730 1.846347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866550 2.519896 1.482513 0.000000 5 C 2.434250 2.830917 2.523726 1.470062 0.000000 6 C 1.456183 2.439889 2.875148 2.466273 1.347743 7 H 4.046058 2.702669 2.141044 3.485960 4.663762 8 H 1.089687 2.134135 3.467818 3.954813 3.391357 9 H 2.130567 1.089694 2.187059 3.492795 3.920553 10 C 3.678574 2.444550 1.349523 2.487085 3.782269 11 C 4.213212 3.777214 2.484252 1.347523 2.438389 12 H 3.439141 3.921553 3.495636 2.185884 1.090846 13 H 2.183694 3.395566 3.961912 3.467294 2.134671 14 H 4.924277 4.228546 2.781957 2.151426 3.453482 15 S 4.893775 3.988201 3.045278 3.395822 4.491221 16 O 4.899644 4.261380 3.149464 2.830725 3.804896 17 O 6.010531 4.928864 3.980718 4.540881 5.774866 18 H 4.867974 4.657239 3.483112 2.139340 2.693950 19 H 4.605240 3.454192 2.152220 2.790011 4.235342 6 7 8 9 10 6 C 0.000000 7 H 4.881202 0.000000 8 H 2.182535 4.765832 0.000000 9 H 3.442099 2.439489 2.491811 0.000000 10 C 4.223961 1.081096 4.576185 2.641402 0.000000 11 C 3.673690 4.021512 5.300767 4.655937 2.940987 12 H 2.131268 5.612709 4.304942 5.011116 4.658631 13 H 1.088165 5.939481 2.458674 4.306061 5.309982 14 H 4.606165 3.735429 6.008576 4.934916 2.710451 15 S 5.112017 3.082370 5.772342 4.295566 2.644111 16 O 4.701561 3.937082 5.879452 4.875204 3.152894 17 O 6.385758 3.226629 6.843932 4.996603 3.123628 18 H 4.037024 5.100724 5.927679 5.608221 4.020987 19 H 4.932610 1.794979 5.562271 3.714939 1.081625 11 12 13 14 15 11 C 0.000000 12 H 2.632229 0.000000 13 H 4.570725 2.494962 0.000000 14 H 1.081196 3.713043 5.563866 0.000000 15 S 3.379903 5.088589 6.075966 3.112775 0.000000 16 O 2.472962 4.141141 5.592238 2.399889 1.421077 17 O 4.379445 6.393110 7.388710 3.807043 1.417171 18 H 1.081867 2.425568 4.756033 1.799520 4.125675 19 H 2.723636 4.940653 6.015477 2.115742 2.669088 16 17 18 19 16 O 0.000000 17 O 2.587913 0.000000 18 H 2.951696 5.155085 0.000000 19 H 3.013227 2.895628 3.750326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611591 0.6554819 0.5732661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0289729922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866965560476E-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=9.78D-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 0.000113730 -0.000138787 -0.000455121 2 6 -0.000062940 0.000035445 0.000008112 3 6 -0.000534057 0.000163415 0.000605910 4 6 -0.000793535 0.000153661 0.000662490 5 6 -0.000718291 -0.000058650 0.000382879 6 6 -0.000212751 -0.000177460 -0.000224533 7 1 -0.000093379 0.000029582 0.000178855 8 1 0.000046940 -0.000014835 -0.000080495 9 1 0.000014334 0.000007930 -0.000010094 10 6 -0.001012294 0.000278296 0.001544557 11 6 -0.001384824 0.000313425 0.001402896 12 1 -0.000085668 -0.000010474 0.000049941 13 1 -0.000003828 -0.000027452 -0.000045417 14 1 -0.000098083 0.000035017 0.000078693 15 16 0.002952025 0.000409369 -0.002352252 16 8 0.001909884 0.000215979 -0.001740234 17 8 0.000211558 -0.001260985 -0.000296481 18 1 -0.000170391 0.000001836 0.000203834 19 1 -0.000078429 0.000044690 0.000086461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952025 RMS 0.000764433 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96133 # 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 -2.761026 -1.152041 -0.461081 2 6 0 -1.622079 -1.556729 0.135841 3 6 0 -0.661936 -0.602220 0.712171 4 6 0 -0.984025 0.839961 0.585351 5 6 0 -2.230506 1.197502 -0.107808 6 6 0 -3.072463 0.264431 -0.594159 7 1 0 0.725146 -2.097840 1.361869 8 1 0 -3.481606 -1.862234 -0.865728 9 1 0 -1.376386 -2.613687 0.235517 10 6 0 0.469005 -1.049718 1.295445 11 6 0 -0.165471 1.810866 1.034470 12 1 0 -2.441466 2.263059 -0.207864 13 1 0 -3.998817 0.529876 -1.099686 14 1 0 0.757956 1.631256 1.567226 15 16 0 2.033125 -0.149211 -0.670919 16 8 0 1.551829 1.186586 -0.679164 17 8 0 3.226731 -0.720531 -0.165582 18 1 0 -0.361023 2.864259 0.885000 19 1 0 1.152949 -0.425467 1.854038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867198 2.520575 1.483142 0.000000 5 C 2.434462 2.831137 2.524238 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 4.046118 2.702852 2.140790 3.486390 4.664237 8 H 1.089655 2.134084 3.468132 3.955427 3.391412 9 H 2.130466 1.089706 2.187153 3.493425 3.920785 10 C 3.678172 2.444254 1.348885 2.487251 3.782391 11 C 4.213359 3.777557 2.484619 1.346994 2.438316 12 H 3.439353 3.921774 3.496142 2.185985 1.090838 13 H 2.183755 3.395486 3.962227 3.467632 2.134588 14 H 4.923820 4.228083 2.781299 2.150517 3.453229 15 S 4.902405 3.999061 3.062925 3.414655 4.506582 16 O 4.910952 4.273605 3.168026 2.854768 3.825261 17 O 6.010553 4.929609 3.988255 4.552966 5.784775 18 H 4.868533 4.657966 3.483804 2.139090 2.694201 19 H 4.605093 3.454379 2.151490 2.788823 4.234458 6 7 8 9 10 6 C 0.000000 7 H 4.881413 0.000000 8 H 2.182624 4.765969 0.000000 9 H 3.442180 2.439508 2.491862 0.000000 10 C 4.223693 1.081008 4.575825 2.641006 0.000000 11 C 3.673485 4.022234 5.300864 4.656319 2.941702 12 H 2.131172 5.613281 4.304964 5.011350 4.658892 13 H 1.088187 5.939694 2.458542 4.306030 5.309727 14 H 4.605638 3.734890 6.008130 4.934411 2.710163 15 S 5.122892 3.104866 5.777946 4.303491 2.669077 16 O 4.716107 3.954323 5.887748 4.883969 3.173743 17 O 6.390123 3.238521 6.840722 4.993356 3.138155 18 H 4.037193 5.101920 5.928138 5.608983 4.022018 19 H 4.931909 1.795014 5.562421 3.715569 1.081432 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570568 2.494917 0.000000 14 H 1.081113 3.713007 5.563483 0.000000 15 S 3.403539 5.104452 6.085172 3.131361 0.000000 16 O 2.505071 4.162609 5.605156 2.423682 1.419883 17 O 4.399446 6.405626 7.392199 3.824707 1.416498 18 H 1.081767 2.425703 4.756245 1.799400 4.151365 19 H 2.722335 4.939578 6.014803 2.113857 2.688204 16 17 18 19 16 O 0.000000 17 O 2.589625 0.000000 18 H 2.986670 5.179422 0.000000 19 H 3.029015 2.909725 3.748792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490505 0.6519584 0.5713594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6438067769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000474 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903457640550E-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 0.000121304 -0.000132253 -0.000436617 2 6 -0.000055075 0.000039165 0.000015650 3 6 -0.000512298 0.000162939 0.000574868 4 6 -0.000762781 0.000142724 0.000628440 5 6 -0.000698252 -0.000062638 0.000379196 6 6 -0.000204977 -0.000172359 -0.000202021 7 1 -0.000080458 0.000030499 0.000155691 8 1 0.000047847 -0.000013443 -0.000077168 9 1 0.000014448 0.000008383 -0.000008040 10 6 -0.000906419 0.000293737 0.001369167 11 6 -0.001265596 0.000282993 0.001244621 12 1 -0.000084100 -0.000011404 0.000050862 13 1 -0.000004381 -0.000026556 -0.000040911 14 1 -0.000092302 0.000032148 0.000077508 15 16 0.002730178 0.000356337 -0.002146559 16 8 0.001802919 0.000217067 -0.001554213 17 8 0.000174780 -0.001194639 -0.000286905 18 1 -0.000151358 0.000003206 0.000173901 19 1 -0.000073479 0.000044096 0.000082527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730178 RMS 0.000703160 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377712 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.23057 # 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 -2.759822 -1.153345 -0.465128 2 6 0 -1.622640 -1.556418 0.135948 3 6 0 -0.666479 -0.600745 0.717567 4 6 0 -0.990963 0.841491 0.591239 5 6 0 -2.237060 1.196985 -0.104248 6 6 0 -3.074459 0.262816 -0.596021 7 1 0 0.717090 -2.094630 1.377959 8 1 0 -3.476839 -1.864309 -0.874637 9 1 0 -1.374786 -2.612974 0.234649 10 6 0 0.460675 -1.046898 1.307877 11 6 0 -0.177192 1.813281 1.045755 12 1 0 -2.450836 2.262177 -0.202072 13 1 0 -3.999735 0.526864 -1.104290 14 1 0 0.748426 1.634230 1.574749 15 16 0 2.042353 -0.147869 -0.678299 16 8 0 1.564430 1.187962 -0.689663 17 8 0 3.228124 -0.728981 -0.167489 18 1 0 -0.377395 2.866634 0.902975 19 1 0 1.145585 -0.420003 1.861981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867777 2.521165 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466861 1.347497 7 H 4.046220 2.703072 2.140577 3.486715 4.664619 8 H 1.089625 2.134042 3.468404 3.955974 3.391470 9 H 2.130382 1.089718 2.187229 3.493967 3.920989 10 C 3.677836 2.444020 1.348331 2.487335 3.782444 11 C 4.213503 3.777822 2.484881 1.346545 2.438316 12 H 3.439544 3.921968 3.496568 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467926 2.134518 14 H 4.923360 4.227569 2.780618 2.149698 3.453019 15 S 4.910937 4.009885 3.080797 3.433885 4.522338 16 O 4.922529 4.286102 3.186962 2.879373 3.846312 17 O 6.010339 4.930176 3.995961 4.565386 5.794962 18 H 4.869075 4.658578 3.484346 2.138889 2.694546 19 H 4.604935 3.454519 2.150797 2.787650 4.233556 6 7 8 9 10 6 C 0.000000 7 H 4.881597 0.000000 8 H 2.182704 4.766159 0.000000 9 H 3.442247 2.439627 2.491916 0.000000 10 C 4.223428 1.080927 4.575538 2.640706 0.000000 11 C 3.673353 4.022669 5.300966 4.656592 2.942143 12 H 2.131091 5.613735 4.304988 5.011557 4.659058 13 H 1.088207 5.939884 2.458428 4.306007 5.309475 14 H 4.605156 3.734181 6.007673 4.933826 2.709699 15 S 5.133925 3.126403 5.783268 4.311270 2.693483 16 O 4.731168 3.970952 5.896183 4.892899 3.194220 17 O 6.394517 3.249415 6.837073 4.989782 3.152229 18 H 4.037450 5.102710 5.928598 5.609594 4.022690 19 H 4.931205 1.795066 5.562545 3.716127 1.081263 11 12 13 14 15 11 C 0.000000 12 H 2.632116 0.000000 13 H 4.570491 2.494875 0.000000 14 H 1.081047 3.713042 5.563141 0.000000 15 S 3.427076 5.120924 6.094551 3.150612 0.000000 16 O 2.536917 4.184978 5.618621 2.447975 1.418797 17 O 4.419416 6.418630 7.395721 3.843055 1.415864 18 H 1.081674 2.426036 4.756572 1.799325 4.176462 19 H 2.720941 4.938486 6.014120 2.111898 2.707632 16 17 18 19 16 O 0.000000 17 O 2.591373 0.000000 18 H 3.020781 5.203279 0.000000 19 H 3.044974 2.924241 3.747151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372273 0.6484313 0.5694216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2616896694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936945640285E-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 0.000124615 -0.000125322 -0.000411989 2 6 -0.000046432 0.000041876 0.000019208 3 6 -0.000485691 0.000160637 0.000538632 4 6 -0.000727573 0.000133109 0.000591101 5 6 -0.000673475 -0.000065632 0.000369111 6 6 -0.000197277 -0.000166332 -0.000178806 7 1 -0.000069096 0.000030485 0.000135003 8 1 0.000047780 -0.000012018 -0.000072647 9 1 0.000014576 0.000008717 -0.000006613 10 6 -0.000810153 0.000299203 0.001211190 11 6 -0.001160818 0.000259983 0.001105897 12 1 -0.000081716 -0.000012262 0.000050486 13 1 -0.000004933 -0.000025589 -0.000036442 14 1 -0.000086915 0.000030153 0.000075037 15 16 0.002515946 0.000304872 -0.001954690 16 8 0.001704388 0.000215856 -0.001385857 17 8 0.000140810 -0.001124931 -0.000275551 18 1 -0.000135538 0.000004471 0.000148844 19 1 -0.000068498 0.000042722 0.000078086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515946 RMS 0.000645971 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243122 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.49981 # 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 -2.758511 -1.154681 -0.469265 2 6 0 -1.623136 -1.556056 0.136096 3 6 0 -0.671158 -0.599149 0.723047 4 6 0 -0.998168 0.843033 0.597248 5 6 0 -2.243898 1.196410 -0.100484 6 6 0 -3.076572 0.261098 -0.597817 7 1 0 0.709539 -2.091103 1.393167 8 1 0 -3.471778 -1.866470 -0.883781 9 1 0 -1.373024 -2.612180 0.233837 10 6 0 0.452577 -1.043801 1.319868 11 6 0 -0.188914 1.815738 1.056704 12 1 0 -2.460710 2.261198 -0.195873 13 1 0 -4.000807 0.523694 -1.108766 14 1 0 0.738499 1.637370 1.582670 15 16 0 2.051595 -0.146610 -0.685628 16 8 0 1.577412 1.189476 -0.699866 17 8 0 3.229403 -0.737655 -0.169465 18 1 0 -0.393432 2.868961 0.919846 19 1 0 1.138037 -0.414381 1.870129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484134 0.000000 5 C 2.434842 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 4.046346 2.703308 2.140400 3.486963 4.664925 8 H 1.089595 2.134007 3.468642 3.956464 3.391531 9 H 2.130313 1.089728 2.187289 3.494436 3.921166 10 C 3.677551 2.443830 1.347846 2.487365 3.782449 11 C 4.213645 3.778030 2.485069 1.346160 2.438362 12 H 3.439718 3.922137 3.496927 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134458 14 H 4.922912 4.227039 2.779946 2.148963 3.452846 15 S 4.919364 4.020623 3.098796 3.453436 4.538430 16 O 4.934418 4.298870 3.206233 2.904504 3.868037 17 O 6.009901 4.930545 4.003765 4.578076 5.805376 18 H 4.869591 4.659099 3.484774 2.138728 2.694944 19 H 4.604769 3.454615 2.150145 2.786519 4.232664 6 7 8 9 10 6 C 0.000000 7 H 4.881752 0.000000 8 H 2.182776 4.766379 0.000000 9 H 3.442303 2.439802 2.491972 0.000000 10 C 4.223170 1.080854 4.575305 2.640472 0.000000 11 C 3.673270 4.022914 5.301070 4.656789 2.942402 12 H 2.131020 5.614094 4.305012 5.011739 4.659156 13 H 1.088226 5.940050 2.458328 4.305988 5.309230 14 H 4.604716 3.733398 6.007222 4.933209 2.709150 15 S 5.145098 3.146991 5.788336 4.318850 2.717319 16 O 4.746774 3.987002 5.904825 4.901985 3.214359 17 O 6.398931 3.259348 6.833030 4.985863 3.165849 18 H 4.037758 5.103216 5.929047 5.610090 4.023115 19 H 4.930512 1.795133 5.562642 3.716611 1.081116 11 12 13 14 15 11 C 0.000000 12 H 2.632194 0.000000 13 H 4.570467 2.494833 0.000000 14 H 1.080995 3.713128 5.562834 0.000000 15 S 3.450567 5.137927 6.104090 3.170486 0.000000 16 O 2.568589 4.208209 5.632671 2.472722 1.417807 17 O 4.439392 6.432045 7.399272 3.862036 1.415271 18 H 1.081589 2.426488 4.756963 1.799283 4.201115 19 H 2.719538 4.937415 6.013444 2.109963 2.727303 16 17 18 19 16 O 0.000000 17 O 2.593113 0.000000 18 H 3.054237 5.226778 0.000000 19 H 3.061092 2.939092 3.745500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256850 0.6449076 0.5674536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8826580362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967677958636E-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 0.000124158 -0.000118244 -0.000383117 2 6 -0.000037216 0.000043779 0.000019429 3 6 -0.000456012 0.000157049 0.000499284 4 6 -0.000689711 0.000124661 0.000551946 5 6 -0.000645179 -0.000067681 0.000353847 6 6 -0.000190108 -0.000159863 -0.000155541 7 1 -0.000059273 0.000029901 0.000116905 8 1 0.000046871 -0.000010653 -0.000067329 9 1 0.000014754 0.000008972 -0.000005769 10 6 -0.000723969 0.000297879 0.001070990 11 6 -0.001069130 0.000241828 0.000986100 12 1 -0.000078678 -0.000012996 0.000049027 13 1 -0.000005511 -0.000024595 -0.000032090 14 1 -0.000081986 0.000028688 0.000071926 15 16 0.002313965 0.000257113 -0.001778623 16 8 0.001613377 0.000212770 -0.001235646 17 8 0.000109745 -0.001054959 -0.000262993 18 1 -0.000122407 0.000005459 0.000128169 19 1 -0.000063691 0.000040892 0.000073485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313965 RMS 0.000593349 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229391 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.76906 # 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 -2.757120 -1.156046 -0.473433 2 6 0 -1.623551 -1.555645 0.136255 3 6 0 -0.675926 -0.597440 0.728555 4 6 0 -1.005600 0.844591 0.603335 5 6 0 -2.250984 1.195777 -0.096566 6 6 0 -3.078808 0.259282 -0.599521 7 1 0 0.702470 -2.087306 1.407522 8 1 0 -3.466492 -1.868710 -0.893027 9 1 0 -1.371079 -2.611306 0.233028 10 6 0 0.444706 -1.040468 1.331426 11 6 0 -0.200676 1.818261 1.067365 12 1 0 -2.471019 2.260121 -0.189378 13 1 0 -4.002050 0.520372 -1.113069 14 1 0 0.728192 1.640703 1.590948 15 16 0 2.060831 -0.145440 -0.692899 16 8 0 1.590790 1.191120 -0.709780 17 8 0 3.230557 -0.746524 -0.171497 18 1 0 -0.409256 2.871277 0.935772 19 1 0 1.130336 -0.408635 1.878449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868764 2.522134 1.484526 0.000000 5 C 2.435010 2.831643 2.525324 1.471113 0.000000 6 C 1.456892 2.439897 2.876039 2.467314 1.347323 7 H 4.046480 2.703545 2.140251 3.487153 4.665169 8 H 1.089567 2.133978 3.468849 3.956904 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677304 2.443671 1.347421 2.487359 3.782420 11 C 4.213783 3.778197 2.485209 1.345830 2.438439 12 H 3.439874 3.922283 3.497229 2.186223 1.090805 13 H 2.183887 3.395278 3.962850 3.468411 2.134405 14 H 4.922487 4.226519 2.779308 2.148303 3.452702 15 S 4.927692 4.031233 3.116837 3.473238 4.554802 16 O 4.946653 4.311900 3.225796 2.930119 3.890409 17 O 6.009256 4.930695 4.011599 4.590974 5.815964 18 H 4.870078 4.659546 3.485118 2.138596 2.695363 19 H 4.604595 3.454673 2.149532 2.785447 4.231802 6 7 8 9 10 6 C 0.000000 7 H 4.881881 0.000000 8 H 2.182841 4.766608 0.000000 9 H 3.442347 2.440004 2.492028 0.000000 10 C 4.222920 1.080787 4.575111 2.640282 0.000000 11 C 3.673223 4.023037 5.301174 4.656933 2.942546 12 H 2.130957 5.614378 4.305035 5.011895 4.659205 13 H 1.088244 5.940191 2.458242 4.305972 5.308994 14 H 4.604316 3.732607 6.006786 4.932593 2.708578 15 S 5.156395 3.166663 5.793187 4.326181 2.740589 16 O 4.762943 4.002518 5.913734 4.911212 3.234195 17 O 6.403354 3.268366 6.828644 4.981577 3.179017 18 H 4.038087 5.103530 5.929475 5.610496 4.023375 19 H 4.929842 1.795210 5.562709 3.717022 1.080989 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570476 2.494792 0.000000 14 H 1.080954 3.713246 5.562557 0.000000 15 S 3.474056 5.155378 6.113786 3.190955 0.000000 16 O 2.600173 4.232243 5.647337 2.497909 1.416904 17 O 4.459401 6.445790 7.402850 3.881610 1.414716 18 H 1.081511 2.427003 4.757381 1.799265 4.225456 19 H 2.718182 4.936388 6.012788 2.108118 2.747166 16 17 18 19 16 O 0.000000 17 O 2.594812 0.000000 18 H 3.087224 5.250025 0.000000 19 H 3.077363 2.954213 3.743902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144196 0.6413934 0.5654571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5067662276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995905198863E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=2.43D-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 0.000120632 -0.000111208 -0.000351825 2 6 -0.000027721 0.000045013 0.000017186 3 6 -0.000424859 0.000152547 0.000458749 4 6 -0.000650669 0.000117185 0.000512344 5 6 -0.000614423 -0.000068831 0.000334722 6 6 -0.000183613 -0.000153309 -0.000132881 7 1 -0.000050877 0.000029002 0.000101296 8 1 0.000045282 -0.000009408 -0.000061585 9 1 0.000014974 0.000009175 -0.000005397 10 6 -0.000647602 0.000292182 0.000947861 11 6 -0.000988803 0.000226595 0.000883610 12 1 -0.000075149 -0.000013561 0.000046729 13 1 -0.000006113 -0.000023605 -0.000027938 14 1 -0.000077525 0.000027492 0.000068608 15 16 0.002126777 0.000214420 -0.001618907 16 8 0.001528861 0.000208164 -0.001102974 17 8 0.000081457 -0.000986796 -0.000249742 18 1 -0.000111438 0.000006110 0.000111236 19 1 -0.000059191 0.000038832 0.000068908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126777 RMS 0.000545401 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307250 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.03830 # 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 -2.755675 -1.157439 -0.477578 2 6 0 -1.623872 -1.555185 0.136399 3 6 0 -0.680745 -0.595625 0.734041 4 6 0 -1.013221 0.846167 0.609460 5 6 0 -2.258282 1.195089 -0.092546 6 6 0 -3.081173 0.257374 -0.601108 7 1 0 0.695856 -2.083274 1.421070 8 1 0 -3.461048 -1.871020 -0.902253 9 1 0 -1.368932 -2.610355 0.232171 10 6 0 0.437056 -1.036931 1.342568 11 6 0 -0.212511 1.820858 1.077787 12 1 0 -2.481691 2.258946 -0.182697 13 1 0 -4.003482 0.516901 -1.117156 14 1 0 0.717512 1.644241 1.599567 15 16 0 2.070045 -0.144360 -0.700109 16 8 0 1.604570 1.192889 -0.719415 17 8 0 3.231575 -0.755563 -0.173574 18 1 0 -0.424966 2.873604 0.950906 19 1 0 1.122508 -0.402786 1.886916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472216 0.000000 4 C 2.869187 2.522534 1.484866 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439879 2.876157 2.467504 1.347254 7 H 4.046616 2.703774 2.140126 3.487303 4.665364 8 H 1.089540 2.133954 3.469030 3.957302 3.391651 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443533 1.347047 2.487330 3.782368 11 C 4.213917 3.778336 2.485316 1.345544 2.438533 12 H 3.440015 3.922406 3.497483 2.186289 1.090793 13 H 2.183917 3.395214 3.962981 3.468613 2.134358 14 H 4.922089 4.226023 2.778715 2.147713 3.452583 15 S 4.935932 4.041683 3.134848 3.493229 4.571397 16 O 4.959260 4.325179 3.245610 2.956172 3.913387 17 O 6.008418 4.930603 4.019402 4.604018 5.826675 18 H 4.870532 4.659933 3.485399 2.138488 2.695785 19 H 4.604414 3.454698 2.148960 2.784442 4.230982 6 7 8 9 10 6 C 0.000000 7 H 4.881985 0.000000 8 H 2.182900 4.766836 0.000000 9 H 3.442381 2.440214 2.492084 0.000000 10 C 4.222681 1.080728 4.574946 2.640120 0.000000 11 C 3.673199 4.023086 5.301274 4.657041 2.942619 12 H 2.130901 5.614601 4.305057 5.012029 4.659219 13 H 1.088262 5.940309 2.458167 4.305957 5.308767 14 H 4.603952 3.731849 6.006373 4.931998 2.708023 15 S 5.167808 3.185464 5.797862 4.333225 2.763307 16 O 4.779683 4.017546 5.922960 4.920559 3.253761 17 O 6.407777 3.276519 6.823959 4.976901 3.191738 18 H 4.038421 5.103718 5.929878 5.610834 4.023527 19 H 4.929199 1.795295 5.562747 3.717366 1.080879 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570507 2.494751 0.000000 14 H 1.080921 3.713385 5.562307 0.000000 15 S 3.497580 5.173190 6.123636 3.212001 0.000000 16 O 2.631742 4.257003 5.662632 2.523542 1.416078 17 O 4.479463 6.459780 7.406454 3.901743 1.414200 18 H 1.081439 2.427546 4.757805 1.799264 4.249593 19 H 2.716902 4.935419 6.012157 2.106397 2.767184 16 17 18 19 16 O 0.000000 17 O 2.596450 0.000000 18 H 3.119902 5.273102 0.000000 19 H 3.093787 2.969552 3.742395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034264 0.6378933 0.5634341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1340935417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102186804266E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=5.58D-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 0.000114851 -0.000104380 -0.000319716 2 6 -0.000018375 0.000045667 0.000013449 3 6 -0.000393503 0.000147408 0.000418666 4 6 -0.000611575 0.000110488 0.000473438 5 6 -0.000582155 -0.000069159 0.000313084 6 6 -0.000177686 -0.000146862 -0.000111509 7 1 -0.000043743 0.000027954 0.000087956 8 1 0.000043189 -0.000008315 -0.000055728 9 1 0.000015203 0.000009341 -0.000005358 10 6 -0.000580397 0.000283782 0.000840475 11 6 -0.000918054 0.000212986 0.000796298 12 1 -0.000071290 -0.000013930 0.000043851 13 1 -0.000006719 -0.000022637 -0.000024053 14 1 -0.000073489 0.000026392 0.000065314 15 16 0.001955433 0.000177451 -0.001475231 16 8 0.001449873 0.000202341 -0.000986554 17 8 0.000055671 -0.000921647 -0.000236238 18 1 -0.000102174 0.000006442 0.000097392 19 1 -0.000055059 0.000036680 0.000064464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955433 RMS 0.000501991 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447321 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.30755 # 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 -2.754200 -1.158857 -0.481651 2 6 0 -1.624091 -1.554680 0.136505 3 6 0 -0.685582 -0.593713 0.739464 4 6 0 -1.020998 0.847762 0.615587 5 6 0 -2.265754 1.194346 -0.088472 6 6 0 -3.083668 0.255378 -0.602562 7 1 0 0.689666 -2.079038 1.433866 8 1 0 -3.455506 -1.873395 -0.911357 9 1 0 -1.366568 -2.609327 0.231227 10 6 0 0.429616 -1.033215 1.353314 11 6 0 -0.224443 1.823533 1.088019 12 1 0 -2.492651 2.257677 -0.175932 13 1 0 -4.005111 0.513288 -1.120996 14 1 0 0.706467 1.647977 1.608522 15 16 0 2.079227 -0.143368 -0.707258 16 8 0 1.618746 1.194777 -0.728784 17 8 0 3.232445 -0.764752 -0.175685 18 1 0 -0.440634 2.875953 0.965387 19 1 0 1.114569 -0.396850 1.895508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869571 2.522889 1.485160 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 4.046746 2.703991 2.140021 3.487421 4.665519 8 H 1.089514 2.133934 3.469189 3.957661 3.391708 9 H 2.130160 1.089757 2.187407 3.495514 3.921566 10 C 3.676897 2.443412 1.346715 2.487287 3.782301 11 C 4.214046 3.778454 2.485401 1.345296 2.438638 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395152 3.963084 3.468793 2.134318 14 H 4.921723 4.225559 2.778171 2.147184 3.452487 15 S 4.944100 4.051950 3.152774 3.513353 4.588162 16 O 4.972255 4.338690 3.265636 2.982616 3.936920 17 O 6.007400 4.930253 4.027119 4.617152 5.837454 18 H 4.870955 4.660271 3.485631 2.138397 2.696197 19 H 4.604228 3.454695 2.148426 2.783505 4.230209 6 7 8 9 10 6 C 0.000000 7 H 4.882068 0.000000 8 H 2.182954 4.767055 0.000000 9 H 3.442407 2.440420 2.492139 0.000000 10 C 4.222451 1.080675 4.574802 2.639979 0.000000 11 C 3.673192 4.023091 5.301372 4.657122 2.942649 12 H 2.130849 5.614774 4.305078 5.012143 4.659207 13 H 1.088278 5.940405 2.458102 4.305942 5.308549 14 H 4.603623 3.731142 6.005986 4.931436 2.707503 15 S 5.179328 3.203453 5.802406 4.339955 2.785498 16 O 4.796989 4.032134 5.932541 4.930003 3.273089 17 O 6.412190 3.283859 6.819017 4.971817 3.204023 18 H 4.038750 5.103821 5.930255 5.611118 4.023608 19 H 4.928585 1.795385 5.562756 3.717651 1.080784 11 12 13 14 15 11 C 0.000000 12 H 2.632645 0.000000 13 H 4.570552 2.494710 0.000000 14 H 1.080896 3.713538 5.562082 0.000000 15 S 3.521166 5.191280 6.133640 3.233608 0.000000 16 O 2.663353 4.282404 5.678559 2.549636 1.415322 17 O 4.499582 6.473933 7.410076 3.922400 1.413719 18 H 1.081373 2.428095 4.758222 1.799275 4.273609 19 H 2.715712 4.934512 6.011553 2.104810 2.787330 16 17 18 19 16 O 0.000000 17 O 2.598018 0.000000 18 H 3.152398 5.296064 0.000000 19 H 3.110366 2.985061 3.740993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926993 0.6344115 0.5613873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7647429335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104579040016E-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=1.44D-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 0.000107587 -0.000097839 -0.000288103 2 6 -0.000009558 0.000045822 0.000009109 3 6 -0.000362978 0.000141806 0.000380344 4 6 -0.000573270 0.000104384 0.000436174 5 6 -0.000549178 -0.000068775 0.000290141 6 6 -0.000172072 -0.000140641 -0.000091970 7 1 -0.000037708 0.000026849 0.000076615 8 1 0.000040768 -0.000007375 -0.000050011 9 1 0.000015391 0.000009478 -0.000005501 10 6 -0.000521476 0.000273735 0.000747216 11 6 -0.000855220 0.000200214 0.000721855 12 1 -0.000067241 -0.000014099 0.000040619 13 1 -0.000007272 -0.000021695 -0.000020521 14 1 -0.000069831 0.000025295 0.000062148 15 16 0.001799842 0.000146326 -0.001346782 16 8 0.001375634 0.000195569 -0.000884735 17 8 0.000032112 -0.000860074 -0.000222847 18 1 -0.000094227 0.000006501 0.000086030 19 1 -0.000051305 0.000034518 0.000060219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799842 RMS 0.000462836 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631389 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.57680 # 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 -2.752716 -1.160299 -0.485617 2 6 0 -1.624201 -1.554131 0.136561 3 6 0 -0.690411 -0.591714 0.744796 4 6 0 -1.028900 0.849372 0.621689 5 6 0 -2.273363 1.193553 -0.084387 6 6 0 -3.086292 0.253299 -0.603872 7 1 0 0.683871 -2.074622 1.445972 8 1 0 -3.449919 -1.875828 -0.920260 9 1 0 -1.363982 -2.608225 0.230168 10 6 0 0.422377 -1.029344 1.363690 11 6 0 -0.236483 1.826277 1.098102 12 1 0 -2.503827 2.256320 -0.169174 13 1 0 -4.006942 0.509539 -1.124572 14 1 0 0.695066 1.651896 1.617816 15 16 0 2.088369 -0.142455 -0.714348 16 8 0 1.633305 1.196776 -0.737902 17 8 0 3.233156 -0.774071 -0.177818 18 1 0 -0.456313 2.878325 0.979333 19 1 0 1.106535 -0.390841 1.904209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 2.467826 1.347143 7 H 4.046870 2.704194 2.139934 3.487516 4.665640 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346420 2.487236 3.782223 11 C 4.214171 3.778556 2.485469 1.345080 2.438750 12 H 3.440257 3.922596 3.497873 2.186407 1.090769 13 H 2.183965 3.395092 3.963164 3.468955 2.134282 14 H 4.921389 4.225130 2.777678 2.146712 3.452411 15 S 4.952215 4.062026 3.170577 3.533565 4.605048 16 O 4.985643 4.352417 3.285841 3.009404 3.960953 17 O 6.006212 4.929630 4.034706 4.630323 5.848249 18 H 4.871348 4.660568 3.485825 2.138321 2.696596 19 H 4.604037 3.454670 2.147930 2.782637 4.229483 6 7 8 9 10 6 C 0.000000 7 H 4.882131 0.000000 8 H 2.183004 4.767262 0.000000 9 H 3.442426 2.440617 2.492193 0.000000 10 C 4.222231 1.080628 4.574674 2.639852 0.000000 11 C 3.673199 4.023069 5.301466 4.657186 2.942653 12 H 2.130803 5.614906 4.305097 5.012237 4.659177 13 H 1.088294 5.940481 2.458047 4.305928 5.308340 14 H 4.603329 3.730495 6.005627 4.930910 2.707025 15 S 5.190948 3.220694 5.806859 4.346362 2.807195 16 O 4.814843 4.046330 5.942501 4.939527 3.292211 17 O 6.416575 3.290438 6.813852 4.966312 3.215881 18 H 4.039070 5.103866 5.930607 5.611358 4.023642 19 H 4.928000 1.795479 5.562741 3.717884 1.080703 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 1.080876 3.713701 5.561884 0.000000 15 S 3.544830 5.209568 6.143793 3.255761 0.000000 16 O 2.695050 4.308358 5.695103 2.576206 1.414630 17 O 4.519754 6.488167 7.413704 3.943541 1.413273 18 H 1.081311 2.428636 4.758627 1.799294 4.297565 19 H 2.714612 4.933669 6.010977 2.103355 2.807586 16 17 18 19 16 O 0.000000 17 O 2.599510 0.000000 18 H 3.184809 5.318944 0.000000 19 H 3.127102 3.000703 3.739697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822298 0.6309513 0.5593198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3988304374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106787587476E-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 0.000099577 -0.000091644 -0.000257968 2 6 -0.000001643 0.000045548 0.000004928 3 6 -0.000333981 0.000135857 0.000344682 4 6 -0.000536326 0.000098707 0.000401215 5 6 -0.000516173 -0.000067811 0.000266908 6 6 -0.000166449 -0.000134652 -0.000074699 7 1 -0.000032615 0.000025730 0.000067004 8 1 0.000038175 -0.000006576 -0.000044604 9 1 0.000015486 0.000009589 -0.000005697 10 6 -0.000469935 0.000262680 0.000666449 11 6 -0.000798833 0.000187860 0.000658029 12 1 -0.000063123 -0.000014081 0.000037241 13 1 -0.000007725 -0.000020778 -0.000017388 14 1 -0.000066480 0.000024153 0.000059116 15 16 0.001659260 0.000120778 -0.001232489 16 8 0.001305481 0.000188108 -0.000795696 17 8 0.000010508 -0.000802199 -0.000209860 18 1 -0.000087294 0.000006341 0.000076628 19 1 -0.000047909 0.000032389 0.000056202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659260 RMS 0.000427568 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847259 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.84605 # 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 -2.751240 -1.161763 -0.489449 2 6 0 -1.624205 -1.553542 0.136563 3 6 0 -0.695216 -0.589637 0.750021 4 6 0 -1.036901 0.850995 0.627746 5 6 0 -2.281073 1.192710 -0.080327 6 6 0 -3.089037 0.251144 -0.605038 7 1 0 0.678437 -2.070051 1.457449 8 1 0 -3.444328 -1.878313 -0.928904 9 1 0 -1.361178 -2.607053 0.228988 10 6 0 0.415324 -1.025337 1.373724 11 6 0 -0.248636 1.829082 1.108073 12 1 0 -2.515156 2.254880 -0.162497 13 1 0 -4.008966 0.505664 -1.127884 14 1 0 0.683322 1.655974 1.627448 15 16 0 2.097469 -0.141611 -0.721386 16 8 0 1.648229 1.198881 -0.746785 17 8 0 3.233694 -0.783502 -0.179964 18 1 0 -0.472030 2.880714 0.992842 19 1 0 1.098417 -0.384770 1.913007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.046985 2.704382 2.139860 3.487593 4.665734 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089776 2.187452 3.496035 3.921745 10 C 3.676569 2.443204 1.346157 2.487179 3.782137 11 C 4.214293 3.778646 2.485526 1.344890 2.438865 12 H 3.440361 3.922666 3.498020 2.186462 1.090757 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.921088 4.224737 2.777231 2.146289 3.452353 15 S 4.960291 4.071913 3.188236 3.553828 4.622012 16 O 4.999419 4.366344 3.306200 3.036492 3.985426 17 O 6.004856 4.928725 4.042126 4.643485 5.859010 18 H 4.871715 4.660831 3.485988 2.138254 2.696977 19 H 4.603844 3.454627 2.147470 2.781833 4.228804 6 7 8 9 10 6 C 0.000000 7 H 4.882178 0.000000 8 H 2.183051 4.767456 0.000000 9 H 3.442439 2.440803 2.492246 0.000000 10 C 4.222020 1.080586 4.574558 2.639736 0.000000 11 C 3.673216 4.023030 5.301557 4.657235 2.942639 12 H 2.130760 5.615006 4.305116 5.012316 4.659132 13 H 1.088310 5.940539 2.457999 4.305913 5.308140 14 H 4.603067 3.729904 6.005298 4.930422 2.706589 15 S 5.202656 3.237261 5.811257 4.352453 2.828439 16 O 4.833217 4.060180 5.952850 4.949121 3.311157 17 O 6.420912 3.296311 6.808487 4.960386 3.227327 18 H 4.039379 5.103872 5.930936 5.611563 4.023643 19 H 4.927445 1.795575 5.562703 3.718074 1.080633 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 1.080861 3.713872 5.561710 0.000000 15 S 3.568579 5.227985 6.154084 3.278436 0.000000 16 O 2.726857 4.334778 5.712236 2.603260 1.413994 17 O 4.539962 6.502410 7.417319 3.965120 1.412859 18 H 1.081255 2.429164 4.759018 1.799319 4.321498 19 H 2.713598 4.932887 6.010429 2.102019 2.827942 16 17 18 19 16 O 0.000000 17 O 2.600928 0.000000 18 H 3.217198 5.341755 0.000000 19 H 3.144000 3.016442 3.738501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720069 0.6275158 0.5572349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0364765794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108830633388E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 0.000091408 -0.000085821 -0.000229964 2 6 0.000005081 0.000044893 0.000001447 3 6 -0.000306986 0.000129639 0.000312263 4 6 -0.000501089 0.000093323 0.000368928 5 6 -0.000483686 -0.000066416 0.000244164 6 6 -0.000160524 -0.000128845 -0.000059943 7 1 -0.000028327 0.000024616 0.000058867 8 1 0.000035546 -0.000005893 -0.000039618 9 1 0.000015453 0.000009664 -0.000005845 10 6 -0.000424879 0.000250991 0.000596627 11 6 -0.000747624 0.000175729 0.000602788 12 1 -0.000059034 -0.000013906 0.000033871 13 1 -0.000008031 -0.000019879 -0.000014688 14 1 -0.000063369 0.000022952 0.000056186 15 16 0.001532534 0.000100321 -0.001131151 16 8 0.001238869 0.000180191 -0.000717605 17 8 -0.000009359 -0.000747885 -0.000197498 18 1 -0.000081142 0.000006022 0.000068746 19 1 -0.000044842 0.000030304 0.000052426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532534 RMS 0.000395787 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006094857 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.11531 # 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 -2.749783 -1.163248 -0.493132 2 6 0 -1.624106 -1.552916 0.136515 3 6 0 -0.699984 -0.587494 0.755132 4 6 0 -1.044978 0.852625 0.633748 5 6 0 -2.288853 1.191822 -0.076321 6 6 0 -3.091890 0.248919 -0.606067 7 1 0 0.673332 -2.065347 1.468362 8 1 0 -3.438763 -1.880844 -0.937255 9 1 0 -1.358171 -2.605815 0.227693 10 6 0 0.408442 -1.021216 1.383446 11 6 0 -0.260898 1.831933 1.117956 12 1 0 -2.526578 2.253362 -0.155957 13 1 0 -4.011166 0.501674 -1.130945 14 1 0 0.671255 1.660184 1.637407 15 16 0 2.106525 -0.140825 -0.728382 16 8 0 1.663494 1.201085 -0.755445 17 8 0 3.234047 -0.793029 -0.182118 18 1 0 -0.487799 2.883112 1.005986 19 1 0 1.090226 -0.378651 1.921891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439759 2.876398 2.468087 1.347059 7 H 4.047092 2.704556 2.139799 3.487654 4.665805 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676426 2.443112 1.345921 2.487119 3.782045 11 C 4.214411 3.778726 2.485572 1.344724 2.438984 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.920819 4.224378 2.776826 2.145912 3.452312 15 S 4.968342 4.081625 3.205748 3.574117 4.639017 16 O 5.013570 4.380460 3.326693 3.063837 4.010279 17 O 6.003333 4.927536 4.049356 4.656594 5.869689 18 H 4.872058 4.661064 3.486124 2.138197 2.697340 19 H 4.603650 3.454572 2.147043 2.781088 4.228169 6 7 8 9 10 6 C 0.000000 7 H 4.882211 0.000000 8 H 2.183094 4.767637 0.000000 9 H 3.442447 2.440977 2.492298 0.000000 10 C 4.221817 1.080549 4.574451 2.639629 0.000000 11 C 3.673243 4.022979 5.301645 4.657272 2.942612 12 H 2.130720 5.615077 4.305133 5.012381 4.659075 13 H 1.088324 5.940582 2.457957 4.305899 5.307947 14 H 4.602837 3.729365 6.004999 4.929970 2.706192 15 S 5.214440 3.253231 5.815627 4.358253 2.849279 16 O 4.852073 4.073735 5.963587 4.958780 3.329960 17 O 6.425175 3.301536 6.802938 4.954049 3.238379 18 H 4.039676 5.103848 5.931244 5.611738 4.023618 19 H 4.926917 1.795670 5.562647 3.718227 1.080574 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 1.080849 3.714048 5.561563 0.000000 15 S 3.592413 5.246470 6.164495 3.301604 0.000000 16 O 2.758784 4.361580 5.729916 2.630789 1.413410 17 O 4.560182 6.516594 7.420892 3.987083 1.412474 18 H 1.081202 2.429674 4.759394 1.799347 4.345428 19 H 2.712661 4.932162 6.009907 2.100790 2.848397 16 17 18 19 16 O 0.000000 17 O 2.602274 0.000000 18 H 3.249603 5.364489 0.000000 19 H 3.161064 3.032248 3.737398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620166 0.6241073 0.5551363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6777909506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110724190178E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 0.000083511 -0.000080364 -0.000204453 2 6 0.000010475 0.000043908 -0.000001004 3 6 -0.000282242 0.000123198 0.000283338 4 6 -0.000467745 0.000088105 0.000339459 5 6 -0.000452093 -0.000064724 0.000222429 6 6 -0.000154093 -0.000123165 -0.000047760 7 1 -0.000024728 0.000023507 0.000051984 8 1 0.000032984 -0.000005302 -0.000035108 9 1 0.000015266 0.000009697 -0.000005877 10 6 -0.000385522 0.000238881 0.000536363 11 6 -0.000700540 0.000163765 0.000554352 12 1 -0.000055045 -0.000013609 0.000030623 13 1 -0.000008162 -0.000018990 -0.000012420 14 1 -0.000060431 0.000021698 0.000053309 15 16 0.001418358 0.000084357 -0.001041535 16 8 0.001175350 0.000172024 -0.000648705 17 8 -0.000027691 -0.000696853 -0.000185933 18 1 -0.000075583 0.000005595 0.000062038 19 1 -0.000042067 0.000028272 0.000048900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418358 RMS 0.000367088 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006376093 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.38456 # 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 -2.748351 -1.164751 -0.496658 2 6 0 -1.623918 -1.552259 0.136428 3 6 0 -0.704713 -0.585297 0.760136 4 6 0 -1.053112 0.854257 0.639688 5 6 0 -2.296674 1.190891 -0.072388 6 6 0 -3.094835 0.246629 -0.606975 7 1 0 0.668518 -2.060532 1.478777 8 1 0 -3.433244 -1.883415 -0.945298 9 1 0 -1.354985 -2.604517 0.226305 10 6 0 0.401714 -1.017002 1.392893 11 6 0 -0.273259 1.834815 1.127770 12 1 0 -2.538047 2.251774 -0.149595 13 1 0 -4.013517 0.497579 -1.133785 14 1 0 0.658892 1.664498 1.647675 15 16 0 2.115539 -0.140081 -0.735348 16 8 0 1.679075 1.203383 -0.763890 17 8 0 3.234202 -0.802635 -0.184273 18 1 0 -0.503619 2.885509 1.018818 19 1 0 1.081968 -0.372499 1.930856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 4.047191 2.704718 2.139749 3.487703 4.665857 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921876 10 C 3.676294 2.443028 1.345708 2.487056 3.781948 11 C 4.214528 3.778797 2.485609 1.344578 2.439104 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.920581 4.224051 2.776459 2.145574 3.452287 15 S 4.976379 4.091183 3.223122 3.594411 4.656031 16 O 5.028077 4.394757 3.347309 3.091402 4.035456 17 O 6.001637 4.926064 4.056377 4.669611 5.880243 18 H 4.872380 4.661272 3.486237 2.138145 2.697685 19 H 4.603458 3.454506 2.146647 2.780398 4.227575 6 7 8 9 10 6 C 0.000000 7 H 4.882230 0.000000 8 H 2.183134 4.767804 0.000000 9 H 3.442451 2.441140 2.492349 0.000000 10 C 4.221622 1.080516 4.574354 2.639530 0.000000 11 C 3.673278 4.022919 5.301732 4.657300 2.942574 12 H 2.130684 5.615126 4.305150 5.012434 4.659009 13 H 1.088339 5.940611 2.457921 4.305884 5.307760 14 H 4.602637 3.728869 6.004729 4.929552 2.705826 15 S 5.226282 3.268693 5.819991 4.363801 2.869774 16 O 4.871366 4.087043 5.974699 4.968511 3.348652 17 O 6.429334 3.306172 6.797211 4.947321 3.249061 18 H 4.039961 5.103801 5.931534 5.611887 4.023574 19 H 4.926417 1.795764 5.562577 3.718350 1.080524 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.080840 3.714228 5.561441 0.000000 15 S 3.616322 5.264973 6.175005 3.325226 0.000000 16 O 2.790823 4.388689 5.748093 2.658768 1.412873 17 O 4.580381 6.530657 7.424389 4.009365 1.412115 18 H 1.081153 2.430166 4.759757 1.799378 4.369357 19 H 2.711793 4.931490 6.009411 2.099653 2.868960 16 17 18 19 16 O 0.000000 17 O 2.603553 0.000000 18 H 3.282034 5.387127 0.000000 19 H 3.178301 3.048098 3.736377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522422 0.6207278 0.5530275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3228628807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000485 0.000130 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112482198634E-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=6.11D-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 0.000076177 -0.000075271 -0.000181561 2 6 0.000014472 0.000042625 -0.000002301 3 6 -0.000259805 0.000116555 0.000257930 4 6 -0.000436343 0.000082983 0.000312740 5 6 -0.000421677 -0.000062858 0.000202026 6 6 -0.000147035 -0.000117544 -0.000038047 7 1 -0.000021721 0.000022407 0.000046173 8 1 0.000030556 -0.000004776 -0.000031082 9 1 0.000014919 0.000009676 -0.000005759 10 6 -0.000351185 0.000226481 0.000484449 11 6 -0.000656722 0.000151978 0.000511232 12 1 -0.000051202 -0.000013225 0.000027567 13 1 -0.000008109 -0.000018105 -0.000010569 14 1 -0.000057606 0.000020401 0.000050439 15 16 0.001315409 0.000072300 -0.000962414 16 8 0.001114546 0.000163770 -0.000587388 17 8 -0.000044643 -0.000648791 -0.000175289 18 1 -0.000070478 0.000005103 0.000056223 19 1 -0.000039556 0.000026290 0.000045630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315409 RMS 0.000341086 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006701838 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.65382 # 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 -2.746946 -1.166271 -0.500027 2 6 0 -1.623651 -1.551575 0.136321 3 6 0 -0.709404 -0.583059 0.765047 4 6 0 -1.061289 0.855883 0.645567 5 6 0 -2.304511 1.189918 -0.068543 6 6 0 -3.097850 0.244281 -0.607780 7 1 0 0.663955 -2.055629 1.488763 8 1 0 -3.427780 -1.886020 -0.953034 9 1 0 -1.351648 -2.603167 0.224858 10 6 0 0.395117 -1.012715 1.402105 11 6 0 -0.285702 1.837713 1.137521 12 1 0 -2.549519 2.250121 -0.143436 13 1 0 -4.015986 0.493392 -1.136440 14 1 0 0.646267 1.668887 1.658221 15 16 0 2.124516 -0.139364 -0.742302 16 8 0 1.694944 1.205771 -0.772125 17 8 0 3.234147 -0.812305 -0.186428 18 1 0 -0.519476 2.887892 1.031370 19 1 0 1.073645 -0.366331 1.939904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472118 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.047282 2.704868 2.139706 3.487742 4.665894 8 H 1.089399 2.133876 3.469738 3.959019 3.391969 9 H 2.130020 1.089803 2.187492 3.496617 3.921929 10 C 3.676172 2.442950 1.345516 2.486991 3.781849 11 C 4.214642 3.778861 2.485638 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.920371 4.223753 2.776124 2.145272 3.452276 15 S 4.984413 4.100619 3.240381 3.614699 4.673031 16 O 5.042916 4.409230 3.368041 3.119150 4.060901 17 O 5.999759 4.924316 4.063182 4.682503 5.890630 18 H 4.872683 4.661458 3.486331 2.138100 2.698013 19 H 4.603268 3.454435 2.146281 2.779758 4.227020 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183171 4.767959 0.000000 9 H 3.442451 2.441293 2.492399 0.000000 10 C 4.221433 1.080487 4.574263 2.639438 0.000000 11 C 3.673320 4.022851 5.301817 4.657318 2.942527 12 H 2.130651 5.615155 4.305165 5.012478 4.658935 13 H 1.088352 5.940627 2.457891 4.305869 5.307579 14 H 4.602464 3.728411 6.004488 4.929163 2.705488 15 S 5.238167 3.283742 5.824363 4.369147 2.889991 16 O 4.891048 4.100156 5.986168 4.978324 3.367270 17 O 6.433358 3.310288 6.791305 4.940229 3.259401 18 H 4.040236 5.103736 5.931807 5.612015 4.023514 19 H 4.925943 1.795857 5.562496 3.718449 1.080482 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570899 2.494529 0.000000 14 H 1.080832 3.714411 5.561342 0.000000 15 S 3.640292 5.283454 6.185587 3.349254 0.000000 16 O 2.822952 4.416037 5.766709 2.687151 1.412377 17 O 4.600519 6.544546 7.427772 4.031894 1.411781 18 H 1.081108 2.430638 4.760107 1.799408 4.393277 19 H 2.710987 4.930866 6.008940 2.098597 2.889649 16 17 18 19 16 O 0.000000 17 O 2.604767 0.000000 18 H 3.314481 5.409637 0.000000 19 H 3.195718 3.063976 3.735429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426650 0.6173788 0.5509122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717528805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114116708977E-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 0.000069552 -0.000070524 -0.000161241 2 6 0.000017131 0.000041074 -0.000002464 3 6 -0.000239639 0.000109741 0.000235882 4 6 -0.000406839 0.000077876 0.000288578 5 6 -0.000392583 -0.000060917 0.000183101 6 6 -0.000139357 -0.000111935 -0.000030589 7 1 -0.000019227 0.000021302 0.000041282 8 1 0.000028308 -0.000004295 -0.000027521 9 1 0.000014422 0.000009593 -0.000005488 10 6 -0.000321288 0.000213875 0.000439833 11 6 -0.000615479 0.000140429 0.000472218 12 1 -0.000047532 -0.000012787 0.000024740 13 1 -0.000007879 -0.000017218 -0.000009087 14 1 -0.000054842 0.000019083 0.000047538 15 16 0.001222473 0.000063529 -0.000892578 16 8 0.001056146 0.000155615 -0.000532247 17 8 -0.000060361 -0.000603386 -0.000165673 18 1 -0.000065726 0.000004581 0.000051094 19 1 -0.000037280 0.000024364 0.000042622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222473 RMS 0.000317433 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007081979 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.92307 # 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 -2.745567 -1.167805 -0.503247 2 6 0 -1.623324 -1.550873 0.136214 3 6 0 -0.714063 -0.580792 0.769884 4 6 0 -1.069494 0.857494 0.651388 5 6 0 -2.312342 1.188905 -0.064794 6 6 0 -3.100915 0.241882 -0.608506 7 1 0 0.659601 -2.050661 1.498392 8 1 0 -3.422375 -1.888650 -0.960476 9 1 0 -1.348197 -2.601775 0.223389 10 6 0 0.388626 -1.008378 1.411125 11 6 0 -0.298207 1.840612 1.147207 12 1 0 -2.560961 2.248407 -0.137494 13 1 0 -4.018540 0.489127 -1.138954 14 1 0 0.633420 1.673324 1.669002 15 16 0 2.133461 -0.138657 -0.749263 16 8 0 1.711077 1.208248 -0.780146 17 8 0 3.233868 -0.822022 -0.188585 18 1 0 -0.535347 2.890251 1.043659 19 1 0 1.065255 -0.360164 1.949043 --------------------------------------------------------------------- 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 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.047365 2.705007 2.139671 3.487772 4.665917 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921973 10 C 3.676059 2.442877 1.345341 2.486925 3.781748 11 C 4.214753 3.778917 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394806 3.963327 3.469566 2.134155 14 H 4.920186 4.223479 2.775817 2.145001 3.452277 15 S 4.992453 4.109970 3.257558 3.634977 4.689998 16 O 5.058061 4.423877 3.388888 3.147045 4.086564 17 O 5.997685 4.922299 4.069768 4.695237 5.900813 18 H 4.872968 4.661624 3.486407 2.138058 2.698325 19 H 4.603083 3.454359 2.145941 2.779164 4.226501 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183206 4.768103 0.000000 9 H 3.442449 2.441436 2.492448 0.000000 10 C 4.221251 1.080461 4.574178 2.639353 0.000000 11 C 3.673368 4.022777 5.301900 4.657329 2.942471 12 H 2.130621 5.615170 4.305180 5.012514 4.658856 13 H 1.088366 5.940633 2.457864 4.305855 5.307404 14 H 4.602317 3.727983 6.004272 4.928799 2.705171 15 S 5.250077 3.298481 5.828756 4.374350 2.910007 16 O 4.911068 4.113128 5.997968 4.988237 3.385849 17 O 6.437212 3.313955 6.785210 4.932804 3.269434 18 H 4.040501 5.103655 5.932065 5.612122 4.023440 19 H 4.925493 1.795946 5.562409 3.718527 1.080446 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.080825 3.714595 5.561264 0.000000 15 S 3.664303 5.301881 6.196215 3.373634 0.000000 16 O 2.855135 4.443562 5.785705 2.715873 1.411919 17 O 4.620553 6.558215 7.430998 4.054591 1.411469 18 H 1.081065 2.431091 4.760444 1.799439 4.417170 19 H 2.710236 4.930286 6.008493 2.097612 2.910496 16 17 18 19 16 O 0.000000 17 O 2.605922 0.000000 18 H 3.346912 5.431977 0.000000 19 H 3.213327 3.079878 3.734547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332648 0.6140613 0.5487936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244885378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115638117270E-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=1.90D-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 0.000063678 -0.000066094 -0.000143346 2 6 0.000018571 0.000039276 -0.000001601 3 6 -0.000221604 0.000102769 0.000216903 4 6 -0.000379137 0.000072753 0.000266688 5 6 -0.000364887 -0.000058962 0.000165664 6 6 -0.000131141 -0.000106340 -0.000025059 7 1 -0.000017180 0.000020189 0.000037184 8 1 0.000026253 -0.000003844 -0.000024389 9 1 0.000013796 0.000009441 -0.000005075 10 6 -0.000295357 0.000201131 0.000401627 11 6 -0.000576285 0.000129185 0.000436348 12 1 -0.000044046 -0.000012321 0.000022154 13 1 -0.000007496 -0.000016330 -0.000007928 14 1 -0.000052105 0.000017762 0.000044599 15 16 0.001138414 0.000057568 -0.000830903 16 8 0.000999935 0.000147662 -0.000482095 17 8 -0.000074942 -0.000560394 -0.000157140 18 1 -0.000061244 0.000004054 0.000046484 19 1 -0.000035222 0.000022495 0.000039886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138414 RMS 0.000295825 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007535848 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.19233 # 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 -2.744213 -1.169354 -0.506324 2 6 0 -1.622953 -1.550159 0.136128 3 6 0 -0.718699 -0.578512 0.774673 4 6 0 -1.077715 0.859083 0.657153 5 6 0 -2.320148 1.187852 -0.061146 6 6 0 -3.104007 0.239437 -0.609175 7 1 0 0.655406 -2.045654 1.507743 8 1 0 -3.417025 -1.891302 -0.967645 9 1 0 -1.344665 -2.600350 0.221941 10 6 0 0.382214 -1.004013 1.420005 11 6 0 -0.310748 1.843495 1.156818 12 1 0 -2.572345 2.246636 -0.131774 13 1 0 -4.021141 0.484796 -1.141370 14 1 0 0.620396 1.677782 1.679964 15 16 0 2.142381 -0.137943 -0.756254 16 8 0 1.727447 1.210812 -0.787948 17 8 0 3.233353 -0.831773 -0.190747 18 1 0 -0.551201 2.892574 1.055683 19 1 0 1.056789 -0.354018 1.958291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 4.047441 2.705137 2.139641 3.487794 4.665930 8 H 1.089358 2.133867 3.469878 3.959415 3.392060 9 H 2.129989 1.089820 2.187504 3.496906 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781646 11 C 4.214861 3.778966 2.485674 1.344236 2.439466 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963328 3.469659 2.134138 14 H 4.920024 4.223227 2.775534 2.144758 3.452288 15 S 5.000507 4.119276 3.274694 3.655242 4.706918 16 O 5.073485 4.438700 3.409852 3.175053 4.112395 17 O 5.995402 4.920024 4.076137 4.707784 5.910758 18 H 4.873236 4.661772 3.486468 2.138020 2.698622 19 H 4.602904 3.454281 2.145626 2.778612 4.226015 6 7 8 9 10 6 C 0.000000 7 H 4.882230 0.000000 8 H 2.183239 4.768236 0.000000 9 H 3.442445 2.441569 2.492497 0.000000 10 C 4.221075 1.080439 4.574098 2.639273 0.000000 11 C 3.673422 4.022696 5.301982 4.657331 2.942408 12 H 2.130592 5.615171 4.305194 5.012543 4.658772 13 H 1.088379 5.940629 2.457840 4.305841 5.307234 14 H 4.602191 3.727581 6.004079 4.928458 2.704872 15 S 5.261999 3.313025 5.833177 4.379475 2.929909 16 O 4.931376 4.126019 6.010075 4.998270 3.404432 17 O 6.440862 3.317255 6.778916 4.925081 3.279204 18 H 4.040755 5.103563 5.932308 5.612212 4.023355 19 H 4.925068 1.796033 5.562317 3.718589 1.080416 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.080820 3.714779 5.561205 0.000000 15 S 3.688331 5.320229 6.206861 3.398302 0.000000 16 O 2.887324 4.471209 5.805021 2.744852 1.411494 17 O 4.640436 6.571622 7.434025 4.077373 1.411176 18 H 1.081024 2.431525 4.760769 1.799468 4.441007 19 H 2.709535 4.929746 6.008068 2.096691 2.931545 16 17 18 19 16 O 0.000000 17 O 2.607021 0.000000 18 H 3.379280 5.454100 0.000000 19 H 3.231146 3.095811 3.733724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240207 0.6107759 0.5466747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2810635618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117055432603E-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 0.000058519 -0.000061977 -0.000127636 2 6 0.000018963 0.000037263 0.000000099 3 6 -0.000205532 0.000095656 0.000200687 4 6 -0.000353120 0.000067581 0.000246734 5 6 -0.000338622 -0.000057052 0.000149691 6 6 -0.000122522 -0.000100753 -0.000021136 7 1 -0.000015531 0.000019066 0.000033776 8 1 0.000024396 -0.000003411 -0.000021646 9 1 0.000013065 0.000009221 -0.000004550 10 6 -0.000272983 0.000188308 0.000369062 11 6 -0.000538745 0.000118329 0.000402881 12 1 -0.000040750 -0.000011840 0.000019807 13 1 -0.000006988 -0.000015442 -0.000007032 14 1 -0.000049363 0.000016453 0.000041619 15 16 0.001062327 0.000053914 -0.000776318 16 8 0.000945751 0.000140054 -0.000435979 17 8 -0.000088517 -0.000519600 -0.000149748 18 1 -0.000056980 0.000003550 0.000042274 19 1 -0.000033369 0.000020681 0.000037414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062327 RMS 0.000276010 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008068143 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.46159 # 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 -2.742879 -1.170916 -0.509272 2 6 0 -1.622556 -1.549442 0.136085 3 6 0 -0.723325 -0.576231 0.779439 4 6 0 -1.085940 0.860641 0.662866 5 6 0 -2.327913 1.186761 -0.057604 6 6 0 -3.107104 0.236952 -0.609809 7 1 0 0.651318 -2.040631 1.516899 8 1 0 -3.411727 -1.893968 -0.974566 9 1 0 -1.341090 -2.598903 0.220553 10 6 0 0.375846 -0.999643 1.428799 11 6 0 -0.323295 1.846350 1.166334 12 1 0 -2.583646 2.244812 -0.126278 13 1 0 -4.023757 0.480411 -1.143729 14 1 0 0.607245 1.682237 1.691046 15 16 0 2.151287 -0.137203 -0.763297 16 8 0 1.744030 1.213467 -0.795514 17 8 0 3.232589 -0.841548 -0.192921 18 1 0 -0.567003 2.894851 1.067430 19 1 0 1.048233 -0.347914 1.967676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472388 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.047510 2.705256 2.139616 3.487810 4.665933 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486791 3.781543 11 C 4.214966 3.779007 2.485681 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184048 3.394701 3.963322 3.469745 2.134123 14 H 4.919879 4.222993 2.775270 2.144540 3.452307 15 S 5.008588 4.128583 3.291835 3.675496 4.723782 16 O 5.089162 4.453700 3.430939 3.203137 4.138350 17 O 5.992894 4.917498 4.082295 4.720118 5.920433 18 H 4.873488 4.661903 3.486515 2.137984 2.698903 19 H 4.602731 3.454202 2.145333 2.778098 4.225559 6 7 8 9 10 6 C 0.000000 7 H 4.882214 0.000000 8 H 2.183269 4.768358 0.000000 9 H 3.442439 2.441694 2.492544 0.000000 10 C 4.220904 1.080418 4.574023 2.639198 0.000000 11 C 3.673478 4.022610 5.302060 4.657326 2.942339 12 H 2.130566 5.615162 4.305208 5.012566 4.658685 13 H 1.088391 5.940616 2.457819 4.305827 5.307068 14 H 4.602084 3.727200 6.003904 4.928136 2.704588 15 S 5.273920 3.327498 5.837635 4.384590 2.949793 16 O 4.951926 4.138892 6.022461 5.008445 3.423061 17 O 6.444274 3.320278 6.772406 4.917093 3.288761 18 H 4.040999 5.103461 5.932536 5.612285 4.023261 19 H 4.924665 1.796117 5.562222 3.718637 1.080390 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080815 3.714962 5.561161 0.000000 15 S 3.712346 5.338481 6.217503 3.423190 0.000000 16 O 2.919455 4.498925 5.824602 2.773988 1.411101 17 O 4.660115 6.584729 7.436812 4.100153 1.410902 18 H 1.080986 2.431941 4.761081 1.799497 4.464752 19 H 2.708880 4.929241 6.007666 2.095831 2.952853 16 17 18 19 16 O 0.000000 17 O 2.608067 0.000000 18 H 3.411522 5.475952 0.000000 19 H 3.249194 3.111794 3.732955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149116 0.6075230 0.5445580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9414438529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118376554642E-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 0.000053998 -0.000058154 -0.000113856 2 6 0.000018494 0.000035060 0.000002411 3 6 -0.000191223 0.000088417 0.000186885 4 6 -0.000328661 0.000062370 0.000228409 5 6 -0.000313774 -0.000055214 0.000135077 6 6 -0.000113680 -0.000095216 -0.000018454 7 1 -0.000014228 0.000017927 0.000030968 8 1 0.000022724 -0.000002992 -0.000019241 9 1 0.000012258 0.000008936 -0.000003943 10 6 -0.000253827 0.000175474 0.000341453 11 6 -0.000502600 0.000107938 0.000371289 12 1 -0.000037645 -0.000011360 0.000017685 13 1 -0.000006390 -0.000014558 -0.000006344 14 1 -0.000046607 0.000015172 0.000038617 15 16 0.000993378 0.000052159 -0.000727871 16 8 0.000893550 0.000132887 -0.000393168 17 8 -0.000101157 -0.000480852 -0.000143512 18 1 -0.000052893 0.000003085 0.000038376 19 1 -0.000031719 0.000018921 0.000035218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993378 RMS 0.000257785 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008691659 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.73085 # 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 -2.741561 -1.172492 -0.512100 2 6 0 -1.622150 -1.548731 0.136107 3 6 0 -0.727955 -0.573967 0.784212 4 6 0 -1.094158 0.862158 0.668528 5 6 0 -2.335621 1.185629 -0.054168 6 6 0 -3.110188 0.234432 -0.610429 7 1 0 0.647277 -2.035621 1.525947 8 1 0 -3.406473 -1.896644 -0.981263 9 1 0 -1.337506 -2.597448 0.219262 10 6 0 0.369486 -0.995292 1.437566 11 6 0 -0.335814 1.849163 1.175729 12 1 0 -2.594843 2.242937 -0.121004 13 1 0 -4.026356 0.475985 -1.146068 14 1 0 0.594021 1.686668 1.702180 15 16 0 2.160190 -0.136416 -0.770416 16 8 0 1.760803 1.216216 -0.802825 17 8 0 3.231562 -0.851334 -0.195117 18 1 0 -0.582707 2.897072 1.078871 19 1 0 1.039563 -0.341875 1.977234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.047573 2.705368 2.139595 3.487820 4.665929 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089837 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781440 11 C 4.215065 3.779042 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.919749 4.222772 2.775024 2.144342 3.452333 15 S 5.016706 4.137935 3.309033 3.695740 4.740583 16 O 5.105069 4.468881 3.452153 3.231260 4.164386 17 O 5.990144 4.914732 4.088251 4.732209 5.929807 18 H 4.873724 4.662018 3.486551 2.137952 2.699170 19 H 4.602565 3.454123 2.145061 2.777620 4.225131 6 7 8 9 10 6 C 0.000000 7 H 4.882191 0.000000 8 H 2.183297 4.768470 0.000000 9 H 3.442431 2.441811 2.492591 0.000000 10 C 4.220739 1.080400 4.573952 2.639127 0.000000 11 C 3.673536 4.022520 5.302134 4.657313 2.942266 12 H 2.130542 5.615144 4.305220 5.012584 4.658595 13 H 1.088403 5.940595 2.457801 4.305813 5.306905 14 H 4.601991 3.726839 6.003744 4.927829 2.704319 15 S 5.285831 3.342030 5.842139 4.389763 2.969760 16 O 4.972673 4.151814 6.035104 5.018786 3.441785 17 O 6.447416 3.323120 6.765664 4.908871 3.298160 18 H 4.041231 5.103352 5.932750 5.612344 4.023161 19 H 4.924283 1.796197 5.562126 3.718674 1.080369 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080810 3.715143 5.561129 0.000000 15 S 3.736314 5.356621 6.228121 3.448224 0.000000 16 O 2.951458 4.526664 5.844396 2.803169 1.410735 17 O 4.679538 6.597500 7.439319 4.122840 1.410644 18 H 1.080949 2.432341 4.761379 1.799523 4.488362 19 H 2.708269 4.928769 6.007283 2.095030 2.974491 16 17 18 19 16 O 0.000000 17 O 2.609061 0.000000 18 H 3.443559 5.497476 0.000000 19 H 3.267501 3.127861 3.732237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059168 0.6043027 0.5424459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6055723680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000487 0.000124 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119608539950E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=4.95D-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 0.000050027 -0.000054625 -0.000101773 2 6 0.000017341 0.000032696 0.000005156 3 6 -0.000178476 0.000081092 0.000175152 4 6 -0.000305663 0.000057119 0.000211459 5 6 -0.000290333 -0.000053469 0.000121734 6 6 -0.000104796 -0.000089765 -0.000016716 7 1 -0.000013236 0.000016771 0.000028683 8 1 0.000021222 -0.000002586 -0.000017127 9 1 0.000011402 0.000008595 -0.000003283 10 6 -0.000237600 0.000162694 0.000318216 11 6 -0.000467677 0.000098077 0.000341189 12 1 -0.000034722 -0.000010885 0.000015773 13 1 -0.000005736 -0.000013686 -0.000005815 14 1 -0.000043827 0.000013938 0.000035611 15 16 0.000930915 0.000051975 -0.000684693 16 8 0.000843340 0.000126221 -0.000353149 17 8 -0.000112956 -0.000444053 -0.000138435 18 1 -0.000048967 0.000002669 0.000034736 19 1 -0.000030259 0.000017221 0.000033282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930915 RMS 0.000240994 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009414242 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.00010 # 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 -2.740256 -1.174080 -0.514818 2 6 0 -1.621752 -1.548036 0.136212 3 6 0 -0.732602 -0.571735 0.789017 4 6 0 -1.102357 0.863625 0.674138 5 6 0 -2.343257 1.184457 -0.050838 6 6 0 -3.113241 0.231880 -0.611051 7 1 0 0.643222 -2.030651 1.534978 8 1 0 -3.401257 -1.899325 -0.987763 9 1 0 -1.333946 -2.595997 0.218101 10 6 0 0.363093 -0.990985 1.446369 11 6 0 -0.348269 1.851921 1.184969 12 1 0 -2.605916 2.241011 -0.115948 13 1 0 -4.028911 0.471527 -1.148416 14 1 0 0.580783 1.691054 1.713291 15 16 0 2.169100 -0.135562 -0.777636 16 8 0 1.777746 1.219065 -0.809856 17 8 0 3.230259 -0.861122 -0.197348 18 1 0 -0.598264 2.899229 1.089969 19 1 0 1.030751 -0.335928 1.987009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.047629 2.705470 2.139576 3.487825 4.665917 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781337 11 C 4.215159 3.779069 2.485679 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 H 4.919630 4.222563 2.774793 2.144163 3.452362 15 S 5.024875 4.147380 3.326338 3.715973 4.757316 16 O 5.121184 4.484247 3.473500 3.259381 4.190462 17 O 5.987135 4.911734 4.094012 4.744028 5.938850 18 H 4.873943 4.662118 3.486576 2.137922 2.699424 19 H 4.602405 3.454045 2.144808 2.777176 4.224727 6 7 8 9 10 6 C 0.000000 7 H 4.882162 0.000000 8 H 2.183324 4.768572 0.000000 9 H 3.442423 2.441920 2.492636 0.000000 10 C 4.220577 1.080383 4.573883 2.639061 0.000000 11 C 3.673594 4.022428 5.302203 4.657292 2.942190 12 H 2.130520 5.615118 4.305231 5.012599 4.658503 13 H 1.088414 5.940566 2.457784 4.305800 5.306746 14 H 4.601909 3.726497 6.003595 4.927533 2.704065 15 S 5.297726 3.356762 5.846700 4.395061 2.989918 16 O 4.993577 4.164858 6.047981 5.029315 3.460653 17 O 6.450256 3.325886 6.758671 4.900445 3.307464 18 H 4.041451 5.103238 5.932947 5.612387 4.023058 19 H 4.923920 1.796273 5.562030 3.718701 1.080352 11 12 13 14 15 11 C 0.000000 12 H 2.634529 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080805 3.715322 5.561105 0.000000 15 S 3.760194 5.374636 6.238701 3.473326 0.000000 16 O 2.983249 4.554379 5.864358 2.832272 1.410394 17 O 4.698646 6.609901 7.441508 4.145343 1.410401 18 H 1.080914 2.432725 4.761664 1.799547 4.511786 19 H 2.707701 4.928325 6.006917 2.094289 2.996539 16 17 18 19 16 O 0.000000 17 O 2.610007 0.000000 18 H 3.475300 5.518606 0.000000 19 H 3.286100 3.144055 3.731569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970170 0.6011149 0.5403403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2733821766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120757840622E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.65D-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 0.000046509 -0.000051380 -0.000091144 2 6 0.000015674 0.000030206 0.000008144 3 6 -0.000167113 0.000073712 0.000165200 4 6 -0.000284034 0.000051844 0.000195643 5 6 -0.000268275 -0.000051824 0.000109557 6 6 -0.000096054 -0.000084460 -0.000015631 7 1 -0.000012517 0.000015601 0.000026856 8 1 0.000019873 -0.000002192 -0.000015269 9 1 0.000010524 0.000008206 -0.000002606 10 6 -0.000224032 0.000150052 0.000298807 11 6 -0.000433900 0.000088807 0.000312375 12 1 -0.000031982 -0.000010421 0.000014053 13 1 -0.000005056 -0.000012833 -0.000005400 14 1 -0.000041036 0.000012759 0.000032635 15 16 0.000874377 0.000053043 -0.000646020 16 8 0.000795216 0.000120103 -0.000315594 17 8 -0.000124000 -0.000409118 -0.000134505 18 1 -0.000045182 0.000002316 0.000031301 19 1 -0.000028993 0.000015579 0.000031599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874377 RMS 0.000225523 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010248781 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.26936 # 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 -2.738962 -1.175683 -0.517437 2 6 0 -1.621378 -1.547365 0.136416 3 6 0 -0.737282 -0.569550 0.793882 4 6 0 -1.110521 0.865032 0.679691 5 6 0 -2.350808 1.183242 -0.047618 6 6 0 -3.116248 0.229301 -0.611689 7 1 0 0.639084 -2.025751 1.544088 8 1 0 -3.396075 -1.902007 -0.994089 9 1 0 -1.330439 -2.594563 0.217098 10 6 0 0.356623 -0.986750 1.455273 11 6 0 -0.360617 1.854615 1.194015 12 1 0 -2.616845 2.239037 -0.111106 13 1 0 -4.031401 0.467049 -1.150798 14 1 0 0.567591 1.695376 1.724299 15 16 0 2.178031 -0.134620 -0.784977 16 8 0 1.794835 1.222021 -0.816579 17 8 0 3.228666 -0.870903 -0.199628 18 1 0 -0.613618 2.901315 1.100676 19 1 0 1.021761 -0.330098 1.997054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876330 2.468756 1.346877 7 H 4.047678 2.705565 2.139559 3.487826 4.665899 8 H 1.089284 2.133860 3.470081 3.960025 3.392219 9 H 2.129953 1.089853 2.187508 3.497307 3.922121 10 C 3.675585 2.442573 1.344664 2.486591 3.781233 11 C 4.215246 3.779087 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.919518 4.222361 2.774574 2.144000 3.452394 15 S 5.033112 4.156962 3.343803 3.736193 4.773975 16 O 5.137489 4.499802 3.494987 3.287455 4.216534 17 O 5.983852 4.908509 4.099588 4.755546 5.947533 18 H 4.874146 4.662203 3.486592 2.137894 2.699664 19 H 4.602251 3.453968 2.144573 2.776762 4.224346 6 7 8 9 10 6 C 0.000000 7 H 4.882126 0.000000 8 H 2.183348 4.768664 0.000000 9 H 3.442414 2.442022 2.492681 0.000000 10 C 4.220420 1.080368 4.573817 2.638999 0.000000 11 C 3.673651 4.022337 5.302264 4.657263 2.942116 12 H 2.130499 5.615083 4.305242 5.012609 4.658407 13 H 1.088424 5.940529 2.457768 4.305787 5.306589 14 H 4.601835 3.726175 6.003453 4.927246 2.703828 15 S 5.309601 3.371837 5.851328 4.400550 3.010378 16 O 5.014600 4.178103 6.061073 5.040054 3.479718 17 O 6.452765 3.328687 6.751410 4.891840 3.316738 18 H 4.041660 5.103122 5.933129 5.612417 4.022954 19 H 4.923574 1.796346 5.561933 3.718721 1.080337 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 1.080800 3.715496 5.561087 0.000000 15 S 3.783940 5.392512 6.249230 3.498409 0.000000 16 O 3.014737 4.582023 5.884447 2.861163 1.410075 17 O 4.717377 6.621900 7.443347 4.167566 1.410170 18 H 1.080880 2.433095 4.761935 1.799568 4.534963 19 H 2.707178 4.927905 6.006568 2.093612 3.019084 16 17 18 19 16 O 0.000000 17 O 2.610906 0.000000 18 H 3.506642 5.539275 0.000000 19 H 3.305034 3.160429 3.730949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881942 0.5979600 0.5382431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9448074810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121830502945E-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=6.98D-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 0.000043366 -0.000048419 -0.000081778 2 6 0.000013639 0.000027620 0.000011225 3 6 -0.000156949 0.000066316 0.000156774 4 6 -0.000263723 0.000046585 0.000180819 5 6 -0.000247584 -0.000050278 0.000098467 6 6 -0.000087603 -0.000079357 -0.000014994 7 1 -0.000012040 0.000014419 0.000025424 8 1 0.000018660 -0.000001815 -0.000013628 9 1 0.000009642 0.000007779 -0.000001935 10 6 -0.000212888 0.000137637 0.000282737 11 6 -0.000401253 0.000080166 0.000284711 12 1 -0.000029417 -0.000009967 0.000012507 13 1 -0.000004379 -0.000012006 -0.000005062 14 1 -0.000038247 0.000011647 0.000029721 15 16 0.000823284 0.000055102 -0.000611178 16 8 0.000749309 0.000114549 -0.000280327 17 8 -0.000134359 -0.000376005 -0.000131688 18 1 -0.000041543 0.000002032 0.000028053 19 1 -0.000027916 0.000013996 0.000030152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823284 RMS 0.000211288 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011204301 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.53862 # 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 -2.737679 -1.177302 -0.519963 2 6 0 -1.621045 -1.546732 0.136735 3 6 0 -0.742010 -0.567431 0.798832 4 6 0 -1.118635 0.866370 0.685180 5 6 0 -2.358259 1.181982 -0.044506 6 6 0 -3.119197 0.226697 -0.612353 7 1 0 0.634794 -2.020954 1.553372 8 1 0 -3.390921 -1.904687 -1.000262 9 1 0 -1.327013 -2.593161 0.216276 10 6 0 0.350031 -0.982614 1.464344 11 6 0 -0.372814 1.857231 1.202819 12 1 0 -2.627611 2.237014 -0.106476 13 1 0 -4.033807 0.462560 -1.153227 14 1 0 0.554510 1.699619 1.735123 15 16 0 2.186994 -0.133566 -0.792461 16 8 0 1.812052 1.225096 -0.822962 17 8 0 3.226768 -0.880668 -0.201974 18 1 0 -0.628706 2.903323 1.110935 19 1 0 1.012554 -0.324415 2.007426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.047720 2.705652 2.139544 3.487823 4.665874 8 H 1.089267 2.133860 3.470119 3.960146 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442521 1.344558 2.486527 3.781129 11 C 4.215324 3.779098 2.485659 1.343877 2.440035 12 H 3.441024 3.922890 3.498570 2.186869 1.090635 13 H 2.184060 3.394506 3.963249 3.470018 2.134078 14 H 4.919410 4.222165 2.774368 2.143852 3.452427 15 S 5.041432 4.166725 3.361475 3.756392 4.790556 16 O 5.153967 4.515551 3.516618 3.315435 4.242564 17 O 5.980279 4.905064 4.104989 4.766730 5.955825 18 H 4.874331 4.662273 3.486600 2.137868 2.699891 19 H 4.602103 3.453894 2.144353 2.776377 4.223983 6 7 8 9 10 6 C 0.000000 7 H 4.882084 0.000000 8 H 2.183370 4.768747 0.000000 9 H 3.442404 2.442116 2.492725 0.000000 10 C 4.220265 1.080354 4.573754 2.638941 0.000000 11 C 3.673705 4.022249 5.302317 4.657226 2.942044 12 H 2.130480 5.615040 4.305251 5.012616 4.658308 13 H 1.088433 5.940484 2.457754 4.305775 5.306433 14 H 4.601767 3.725875 6.003314 4.926965 2.703610 15 S 5.321455 3.387402 5.856039 4.406291 3.031251 16 O 5.035709 4.191628 6.074365 5.051023 3.499037 17 O 6.454916 3.331640 6.743864 4.883082 3.326052 18 H 4.041855 5.103008 5.933292 5.612432 4.022852 19 H 4.923243 1.796417 5.561838 3.718736 1.080325 11 12 13 14 15 11 C 0.000000 12 H 2.634881 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080795 3.715666 5.561073 0.000000 15 S 3.807497 5.410236 6.259702 3.523386 0.000000 16 O 3.045821 4.609549 5.904625 2.889703 1.409778 17 O 4.735665 6.633462 7.444803 4.189413 1.409953 18 H 1.080848 2.433450 4.762191 1.799587 4.557826 19 H 2.706699 4.927505 6.006231 2.093004 3.042219 16 17 18 19 16 O 0.000000 17 O 2.611760 0.000000 18 H 3.537472 5.559406 0.000000 19 H 3.324346 3.177044 3.730379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794325 0.5948381 0.5361560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6197979882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000484 0.000110 0.000391 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122832315694E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-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 0.000040533 -0.000045750 -0.000073486 2 6 0.000011356 0.000024971 0.000014269 3 6 -0.000147828 0.000058956 0.000149668 4 6 -0.000244672 0.000041371 0.000166863 5 6 -0.000228243 -0.000048831 0.000088375 6 6 -0.000079566 -0.000074494 -0.000014625 7 1 -0.000011772 0.000013234 0.000024333 8 1 0.000017565 -0.000001456 -0.000012177 9 1 0.000008778 0.000007325 -0.000001290 10 6 -0.000203942 0.000125538 0.000269539 11 6 -0.000369788 0.000072182 0.000258185 12 1 -0.000027025 -0.000009524 0.000011124 13 1 -0.000003729 -0.000011213 -0.000004771 14 1 -0.000035481 0.000010609 0.000026900 15 16 0.000777196 0.000057922 -0.000579571 16 8 0.000705788 0.000109542 -0.000247288 17 8 -0.000144099 -0.000344677 -0.000129935 18 1 -0.000038049 0.000001816 0.000024978 19 1 -0.000027020 0.000012477 0.000028910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777196 RMS 0.000198227 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012293654 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.80787 # 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 -2.736405 -1.178939 -0.522403 2 6 0 -1.620765 -1.546145 0.137179 3 6 0 -0.746799 -0.565395 0.803890 4 6 0 -1.126682 0.867628 0.690595 5 6 0 -2.365596 1.180677 -0.041506 6 6 0 -3.122076 0.224071 -0.613048 7 1 0 0.630280 -2.016293 1.562923 8 1 0 -3.385796 -1.907360 -1.006300 9 1 0 -1.323694 -2.591805 0.215651 10 6 0 0.343271 -0.978607 1.473645 11 6 0 -0.384810 1.859761 1.211334 12 1 0 -2.638195 2.234944 -0.102055 13 1 0 -4.036115 0.458068 -1.155712 14 1 0 0.541606 1.703765 1.745681 15 16 0 2.195997 -0.132380 -0.800101 16 8 0 1.829375 1.228298 -0.828976 17 8 0 3.224552 -0.890406 -0.204403 18 1 0 -0.643463 2.905249 1.120684 19 1 0 1.003088 -0.318911 2.018183 --------------------------------------------------------------------- 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 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.047754 2.705732 2.139529 3.487817 4.665841 8 H 1.089249 2.133860 3.470153 3.960254 3.392286 9 H 2.129945 1.089868 2.187503 3.497436 3.922156 10 C 3.675424 2.442473 1.344459 2.486465 3.781024 11 C 4.215393 3.779099 2.485644 1.343827 2.440138 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 4.919303 4.221971 2.774174 2.143715 3.452460 15 S 5.049851 4.176709 3.379399 3.776558 4.807048 16 O 5.170602 4.531496 3.538397 3.343270 4.268507 17 O 5.976402 4.901404 4.110221 4.777545 5.963696 18 H 4.874498 4.662329 3.486603 2.137844 2.700107 19 H 4.601960 3.453822 2.144148 2.776019 4.223637 6 7 8 9 10 6 C 0.000000 7 H 4.882034 0.000000 8 H 2.183390 4.768819 0.000000 9 H 3.442394 2.442205 2.492769 0.000000 10 C 4.220112 1.080341 4.573691 2.638887 0.000000 11 C 3.673755 4.022165 5.302360 4.657180 2.941979 12 H 2.130462 5.614988 4.305259 5.012620 4.658205 13 H 1.088442 5.940427 2.457741 4.305762 5.306277 14 H 4.601702 3.725600 6.003175 4.926687 2.703416 15 S 5.333287 3.403598 5.860844 4.412340 3.052641 16 O 5.056873 4.205517 6.087841 5.062240 3.518664 17 O 6.456681 3.334863 6.736018 4.874191 3.335477 18 H 4.042037 5.102898 5.933435 5.612432 4.022755 19 H 4.922924 1.796484 5.561742 3.718747 1.080315 11 12 13 14 15 11 C 0.000000 12 H 2.635051 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080790 3.715832 5.561058 0.000000 15 S 3.830805 5.427790 6.270113 3.548161 0.000000 16 O 3.076398 4.636910 5.924862 2.917752 1.409500 17 O 4.753443 6.644553 7.445848 4.210789 1.409746 18 H 1.080816 2.433794 4.762432 1.799603 4.580299 19 H 2.706266 4.927121 6.005903 2.092472 3.066032 16 17 18 19 16 O 0.000000 17 O 2.612568 0.000000 18 H 3.567670 5.578924 0.000000 19 H 3.344087 3.193963 3.729858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707190 0.5917503 0.5340807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2983347071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768903301E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000037954 -0.000043351 -0.000066133 2 6 0.000008943 0.000022300 0.000017207 3 6 -0.000139616 0.000051687 0.000143685 4 6 -0.000226863 0.000036234 0.000153725 5 6 -0.000210238 -0.000047472 0.000079224 6 6 -0.000072038 -0.000069928 -0.000014403 7 1 -0.000011683 0.000012055 0.000023520 8 1 0.000016580 -0.000001119 -0.000010897 9 1 0.000007944 0.000006854 -0.000000683 10 6 -0.000196951 0.000113856 0.000258776 11 6 -0.000339580 0.000064869 0.000232832 12 1 -0.000024805 -0.000009092 0.000009885 13 1 -0.000003118 -0.000010461 -0.000004517 14 1 -0.000032759 0.000009648 0.000024194 15 16 0.000735682 0.000061308 -0.000550667 16 8 0.000664816 0.000105041 -0.000216494 17 8 -0.000153260 -0.000315118 -0.000129176 18 1 -0.000034709 0.000001665 0.000022071 19 1 -0.000026299 0.000011024 0.000027851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735682 RMS 0.000186291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013518397 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.07712 # 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 -2.735143 -1.180594 -0.524762 2 6 0 -1.620551 -1.545618 0.137759 3 6 0 -0.751662 -0.563458 0.809073 4 6 0 -1.134641 0.868797 0.695923 5 6 0 -2.372803 1.179323 -0.038620 6 6 0 -3.124877 0.221426 -0.613780 7 1 0 0.625473 -2.011801 1.572828 8 1 0 -3.380699 -1.910024 -1.012218 9 1 0 -1.320504 -2.590508 0.215239 10 6 0 0.336299 -0.974755 1.483236 11 6 0 -0.396555 1.862194 1.219507 12 1 0 -2.648575 2.232828 -0.097841 13 1 0 -4.038317 0.453583 -1.158256 14 1 0 0.528946 1.707799 1.755891 15 16 0 2.205049 -0.131041 -0.807909 16 8 0 1.846784 1.231637 -0.834590 17 8 0 3.222004 -0.900107 -0.206935 18 1 0 -0.657818 2.907086 1.129856 19 1 0 0.993321 -0.313616 2.029384 --------------------------------------------------------------------- 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 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.047780 2.705804 2.139514 3.487808 4.665800 8 H 1.089231 2.133860 3.470184 3.960350 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675347 2.442428 1.344366 2.486405 3.780917 11 C 4.215451 3.779091 2.485628 1.343781 2.440236 12 H 3.441105 3.922880 3.498569 2.186924 1.090610 13 H 2.184059 3.394414 3.963188 3.470118 2.134062 14 H 4.919193 4.221778 2.773991 2.143589 3.452492 15 S 5.058382 4.186948 3.397610 3.796671 4.823442 16 O 5.187380 4.547639 3.560326 3.370908 4.294324 17 O 5.972209 4.897534 4.115292 4.787956 5.971116 18 H 4.874646 4.662369 3.486601 2.137822 2.700310 19 H 4.601821 3.453752 2.143956 2.775687 4.223304 6 7 8 9 10 6 C 0.000000 7 H 4.881974 0.000000 8 H 2.183409 4.768882 0.000000 9 H 3.442384 2.442289 2.492812 0.000000 10 C 4.219960 1.080329 4.573630 2.638839 0.000000 11 C 3.673799 4.022090 5.302390 4.657123 2.941922 12 H 2.130445 5.614926 4.305266 5.012620 4.658096 13 H 1.088450 5.940360 2.457728 4.305751 5.306118 14 H 4.601637 3.725352 6.003032 4.926410 2.703248 15 S 5.345094 3.420559 5.865757 4.418748 3.074643 16 O 5.078060 4.219852 6.101489 5.073722 3.538651 17 O 6.458038 3.338471 6.727860 4.865189 3.345077 18 H 4.042205 5.102794 5.933558 5.612417 4.022666 19 H 4.922615 1.796549 5.561647 3.718756 1.080306 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 3.715994 5.561043 0.000000 15 S 3.853796 5.445157 6.280457 3.572635 0.000000 16 O 3.106362 4.664057 5.945127 2.945169 1.409240 17 O 4.770640 6.655139 7.446458 4.231598 1.409550 18 H 1.080785 2.434127 4.762657 1.799616 4.602299 19 H 2.705883 4.926750 6.005583 2.092023 3.090607 16 17 18 19 16 O 0.000000 17 O 2.613334 0.000000 18 H 3.597112 5.597745 0.000000 19 H 3.364306 3.211249 3.729388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620438 0.5886976 0.5320194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9804432456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000479 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645760088E-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=1.90D-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 0.000035597 -0.000041234 -0.000059589 2 6 0.000006489 0.000019640 0.000019957 3 6 -0.000132151 0.000044574 0.000138677 4 6 -0.000210255 0.000031226 0.000141366 5 6 -0.000193548 -0.000046196 0.000070956 6 6 -0.000065077 -0.000065682 -0.000014248 7 1 -0.000011743 0.000010895 0.000022939 8 1 0.000015687 -0.000000809 -0.000009757 9 1 0.000007149 0.000006374 -0.000000123 10 6 -0.000191682 0.000102694 0.000250007 11 6 -0.000310736 0.000058213 0.000208713 12 1 -0.000022752 -0.000008672 0.000008782 13 1 -0.000002561 -0.000009753 -0.000004282 14 1 -0.000030106 0.000008766 0.000021634 15 16 0.000698308 0.000065083 -0.000523997 16 8 0.000626532 0.000100970 -0.000187989 17 8 -0.000161877 -0.000287303 -0.000129313 18 1 -0.000031532 0.000001574 0.000019329 19 1 -0.000025740 0.000009642 0.000026938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698308 RMS 0.000175428 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014884488 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.34636 # 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 -2.733894 -1.182271 -0.527041 2 6 0 -1.620416 -1.545159 0.138481 3 6 0 -0.756609 -0.561638 0.814398 4 6 0 -1.142491 0.869868 0.701151 5 6 0 -2.379867 1.177920 -0.035849 6 6 0 -3.127593 0.218763 -0.614548 7 1 0 0.620308 -2.007510 1.583165 8 1 0 -3.375633 -1.912675 -1.018026 9 1 0 -1.317463 -2.589286 0.215046 10 6 0 0.329074 -0.971089 1.493169 11 6 0 -0.407996 1.864521 1.227287 12 1 0 -2.658730 2.230666 -0.093832 13 1 0 -4.040405 0.449113 -1.160856 14 1 0 0.516596 1.711707 1.765677 15 16 0 2.214152 -0.129527 -0.815888 16 8 0 1.864258 1.235124 -0.839782 17 8 0 3.219112 -0.909757 -0.209588 18 1 0 -0.671701 2.908833 1.138387 19 1 0 0.983215 -0.308561 2.041078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472807 0.000000 6 C 1.457927 2.439274 2.876191 2.468932 1.346837 7 H 4.047797 2.705869 2.139498 3.487796 4.665750 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675271 2.442385 1.344279 2.486347 3.780806 11 C 4.215496 3.779071 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184057 3.394370 3.963151 3.470159 2.134054 14 H 4.919080 4.221583 2.773820 2.143474 3.452523 15 S 5.067037 4.197469 3.416134 3.816707 4.839720 16 O 5.204287 4.563981 3.582402 3.398297 4.319974 17 O 5.967690 4.893457 4.120205 4.797926 5.978056 18 H 4.874774 4.662394 3.486595 2.137802 2.700503 19 H 4.601684 3.453685 2.143777 2.775379 4.222981 6 7 8 9 10 6 C 0.000000 7 H 4.881905 0.000000 8 H 2.183426 4.768934 0.000000 9 H 3.442373 2.442369 2.492856 0.000000 10 C 4.219806 1.080318 4.573569 2.638796 0.000000 11 C 3.673838 4.022025 5.302406 4.657055 2.941878 12 H 2.130430 5.614851 4.305272 5.012618 4.657980 13 H 1.088458 5.940278 2.457716 4.305739 5.305956 14 H 4.601571 3.725137 6.002882 4.926131 2.703113 15 S 5.356872 3.438403 5.870790 4.425555 3.097335 16 O 5.099244 4.234709 6.115297 5.085481 3.559048 17 O 6.458964 3.342575 6.719381 4.856093 3.354916 18 H 4.042358 5.102700 5.933658 5.612386 4.022588 19 H 4.922312 1.796612 5.561551 3.718765 1.080300 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 1.080780 3.716152 5.561024 0.000000 15 S 3.876397 5.462313 6.290732 3.596709 0.000000 16 O 3.135610 4.690945 5.965395 2.971824 1.408996 17 O 4.787185 6.665185 7.446612 4.251746 1.409363 18 H 1.080755 2.434452 4.762867 1.799626 4.623740 19 H 2.705551 4.926386 6.005265 2.091665 3.116009 16 17 18 19 16 O 0.000000 17 O 2.614057 0.000000 18 H 3.625678 5.615790 0.000000 19 H 3.385048 3.228958 3.728970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534009 0.5856821 0.5299742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6662061166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468228150E-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=1.12D-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 0.000033439 -0.000039374 -0.000053746 2 6 0.000004063 0.000017024 0.000022499 3 6 -0.000125311 0.000037675 0.000134486 4 6 -0.000194821 0.000026386 0.000129800 5 6 -0.000178126 -0.000044993 0.000063488 6 6 -0.000058725 -0.000061784 -0.000014086 7 1 -0.000011919 0.000009774 0.000022532 8 1 0.000014880 -0.000000527 -0.000008746 9 1 0.000006404 0.000005895 0.000000382 10 6 -0.000187869 0.000092148 0.000242782 11 6 -0.000283364 0.000052194 0.000185900 12 1 -0.000020858 -0.000008260 0.000007798 13 1 -0.000002064 -0.000009095 -0.000004061 14 1 -0.000027543 0.000007962 0.000019231 15 16 0.000664535 0.000069062 -0.000499091 16 8 0.000591060 0.000097278 -0.000161827 17 8 -0.000169925 -0.000261223 -0.000130249 18 1 -0.000028531 0.000001521 0.000016762 19 1 -0.000025324 0.000008338 0.000026145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664535 RMS 0.000165575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016388513 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.61560 # 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 -2.732661 -1.183970 -0.529242 2 6 0 -1.620368 -1.544779 0.139350 3 6 0 -0.761646 -0.559950 0.819874 4 6 0 -1.150213 0.870834 0.706262 5 6 0 -2.386772 1.176467 -0.033195 6 6 0 -3.130218 0.216086 -0.615350 7 1 0 0.614729 -2.003452 1.593999 8 1 0 -3.370600 -1.915312 -1.023730 9 1 0 -1.314586 -2.588150 0.215079 10 6 0 0.321564 -0.967631 1.503483 11 6 0 -0.419083 1.866735 1.234627 12 1 0 -2.668641 2.228461 -0.090028 13 1 0 -4.042376 0.444665 -1.163505 14 1 0 0.504619 1.715477 1.774967 15 16 0 2.223305 -0.127824 -0.824032 16 8 0 1.881778 1.238766 -0.844533 17 8 0 3.215868 -0.919346 -0.212381 18 1 0 -0.685045 2.910485 1.146215 19 1 0 0.972737 -0.303773 2.053304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526639 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 4.047805 2.705927 2.139480 3.487781 4.665689 8 H 1.089195 2.133862 3.470235 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344199 2.486291 3.780690 11 C 4.215528 3.779040 2.485592 1.343703 2.440418 12 H 3.441177 3.922861 3.498541 2.186973 1.090584 13 H 2.184055 3.394326 3.963109 3.470196 2.134048 14 H 4.918959 4.221384 2.773661 2.143367 3.452553 15 S 5.075820 4.208288 3.434981 3.836632 4.855863 16 O 5.221312 4.580521 3.604625 3.425392 4.345419 17 O 5.962837 4.889177 4.124964 4.807422 5.984489 18 H 4.874880 4.662402 3.486587 2.137783 2.700686 19 H 4.601550 3.453622 2.143609 2.775093 4.222663 6 7 8 9 10 6 C 0.000000 7 H 4.881823 0.000000 8 H 2.183441 4.768975 0.000000 9 H 3.442364 2.442448 2.492900 0.000000 10 C 4.219649 1.080307 4.573509 2.638760 0.000000 11 C 3.673869 4.021972 5.302406 4.656973 2.941848 12 H 2.130416 5.614762 4.305277 5.012614 4.657855 13 H 1.088464 5.940180 2.457705 4.305728 5.305787 14 H 4.601503 3.724957 6.002721 4.925846 2.703014 15 S 5.368616 3.457220 5.875949 4.432790 3.120773 16 O 5.120401 4.250156 6.129257 5.097529 3.579893 17 O 6.459442 3.347269 6.710573 4.846921 3.365043 18 H 4.042496 5.102617 5.933734 5.612337 4.022523 19 H 4.922013 1.796674 5.561454 3.718776 1.080294 11 12 13 14 15 11 C 0.000000 12 H 2.635539 0.000000 13 H 4.571824 2.494280 0.000000 14 H 1.080774 3.716307 5.561002 0.000000 15 S 3.898533 5.479232 6.300933 3.620281 0.000000 16 O 3.164050 4.717530 5.985645 2.997599 1.408769 17 O 4.803014 6.674661 7.446292 4.271149 1.409185 18 H 1.080725 2.434770 4.763061 1.799632 4.644535 19 H 2.705273 4.926024 6.004946 2.091406 3.142283 16 17 18 19 16 O 0.000000 17 O 2.614738 0.000000 18 H 3.653260 5.632984 0.000000 19 H 3.406353 3.247136 3.728607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447889 0.5827061 0.5279474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3557611450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241424388E-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 0.000031467 -0.000037762 -0.000048513 2 6 0.000001741 0.000014488 0.000024807 3 6 -0.000118959 0.000031060 0.000130972 4 6 -0.000180491 0.000021772 0.000118997 5 6 -0.000163952 -0.000043850 0.000056796 6 6 -0.000052978 -0.000058247 -0.000013904 7 1 -0.000012189 0.000008706 0.000022246 8 1 0.000014145 -0.000000277 -0.000007846 9 1 0.000005712 0.000005424 0.000000837 10 6 -0.000185207 0.000082321 0.000236671 11 6 -0.000257570 0.000046773 0.000164477 12 1 -0.000019124 -0.000007860 0.000006928 13 1 -0.000001630 -0.000008490 -0.000003849 14 1 -0.000025095 0.000007229 0.000016997 15 16 0.000633858 0.000073148 -0.000475468 16 8 0.000558450 0.000093780 -0.000138036 17 8 -0.000177436 -0.000236826 -0.000131886 18 1 -0.000025711 0.000001499 0.000014369 19 1 -0.000025030 0.000007111 0.000025406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633858 RMS 0.000156655 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018035107 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.88484 # 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 -2.731447 -1.185695 -0.531366 2 6 0 -1.620413 -1.544487 0.140368 3 6 0 -0.766778 -0.558405 0.825506 4 6 0 -1.157786 0.871689 0.711244 5 6 0 -2.393506 1.174962 -0.030660 6 6 0 -3.132750 0.213395 -0.616184 7 1 0 0.608693 -1.999649 1.605373 8 1 0 -3.365606 -1.917934 -1.029336 9 1 0 -1.311887 -2.587111 0.215338 10 6 0 0.313744 -0.964402 1.514205 11 6 0 -0.429772 1.868829 1.241484 12 1 0 -2.678291 2.226215 -0.086425 13 1 0 -4.044231 0.440244 -1.166192 14 1 0 0.493072 1.719099 1.783700 15 16 0 2.232502 -0.125918 -0.832329 16 8 0 1.899329 1.242568 -0.848833 17 8 0 3.212262 -0.928859 -0.215333 18 1 0 -0.697790 2.912043 1.153292 19 1 0 0.961864 -0.299274 2.066085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.047803 2.705980 2.139462 3.487764 4.665615 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344123 2.486238 3.780568 11 C 4.215545 3.778996 2.485574 1.343669 2.440503 12 H 3.441209 3.922847 3.498515 2.186996 1.090571 13 H 2.184052 3.394282 3.963062 3.470227 2.134041 14 H 4.918829 4.221179 2.773514 2.143268 3.452582 15 S 5.084731 4.219411 3.454148 3.856409 4.871849 16 O 5.238447 4.597258 3.626988 3.452151 4.370631 17 O 5.957643 4.884698 4.129569 4.816413 5.990393 18 H 4.874964 4.662392 3.486576 2.137766 2.700860 19 H 4.601417 3.453563 2.143452 2.774828 4.222349 6 7 8 9 10 6 C 0.000000 7 H 4.881728 0.000000 8 H 2.183455 4.769007 0.000000 9 H 3.442354 2.442526 2.492945 0.000000 10 C 4.219488 1.080297 4.573450 2.638733 0.000000 11 C 3.673892 4.021934 5.302388 4.656877 2.941835 12 H 2.130404 5.614656 4.305282 5.012606 4.657717 13 H 1.088470 5.940063 2.457695 4.305718 5.305610 14 H 4.601431 3.724816 6.002548 4.925554 2.702955 15 S 5.380313 3.477069 5.881237 4.440469 3.144981 16 O 5.141511 4.266244 6.143362 5.109873 3.601214 17 O 6.459458 3.352631 6.701434 4.837685 3.375496 18 H 4.042619 5.102548 5.933783 5.612269 4.022473 19 H 4.921713 1.796736 5.561357 3.718791 1.080290 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 1.080768 3.716460 5.560975 0.000000 15 S 3.920130 5.495888 6.311052 3.643256 0.000000 16 O 3.191605 4.743778 6.005859 3.022395 1.408556 17 O 4.818069 6.683541 7.445486 4.289733 1.409017 18 H 1.080697 2.435085 4.763240 1.799634 4.664602 19 H 2.705049 4.925660 6.004622 2.091253 3.169444 16 17 18 19 16 O 0.000000 17 O 2.615379 0.000000 18 H 3.679766 5.649263 0.000000 19 H 3.428245 3.265814 3.728297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362110 0.5797727 0.5259415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0493044957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970130819E-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 0.000029666 -0.000036375 -0.000043791 2 6 -0.000000432 0.000012060 0.000026863 3 6 -0.000112962 0.000024812 0.000127969 4 6 -0.000167202 0.000017440 0.000108963 5 6 -0.000150969 -0.000042760 0.000050806 6 6 -0.000047824 -0.000055079 -0.000013670 7 1 -0.000012512 0.000007714 0.000022025 8 1 0.000013472 -0.000000062 -0.000007037 9 1 0.000005078 0.000004966 0.000001238 10 6 -0.000183371 0.000073291 0.000231216 11 6 -0.000233445 0.000041897 0.000144491 12 1 -0.000017541 -0.000007472 0.000006156 13 1 -0.000001257 -0.000007938 -0.000003647 14 1 -0.000022778 0.000006566 0.000014933 15 16 0.000605653 0.000077162 -0.000452680 16 8 0.000528682 0.000090397 -0.000116593 17 8 -0.000184354 -0.000214077 -0.000134088 18 1 -0.000023080 0.000001484 0.000012155 19 1 -0.000024824 0.000005972 0.000024692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605653 RMS 0.000148567 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019806585 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.15408 # 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 -2.730253 -1.187446 -0.533410 2 6 0 -1.620555 -1.544289 0.141535 3 6 0 -0.772003 -0.557013 0.831293 4 6 0 -1.165193 0.872429 0.716082 5 6 0 -2.400061 1.173406 -0.028244 6 6 0 -3.135185 0.210690 -0.617045 7 1 0 0.602173 -1.996119 1.617310 8 1 0 -3.360656 -1.920540 -1.034842 9 1 0 -1.309371 -2.586178 0.215823 10 6 0 0.305603 -0.961416 1.525341 11 6 0 -0.440026 1.870801 1.247825 12 1 0 -2.687668 2.223928 -0.083020 13 1 0 -4.045971 0.435853 -1.168904 14 1 0 0.481999 1.722566 1.791829 15 16 0 2.241729 -0.123801 -0.840755 16 8 0 1.916903 1.246535 -0.852680 17 8 0 3.208291 -0.938287 -0.218463 18 1 0 -0.709890 2.913505 1.159578 19 1 0 0.950588 -0.295077 2.079423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473268 0.000000 4 C 2.872931 2.525468 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 4.047790 2.706027 2.139440 3.487745 4.665527 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675046 2.442283 1.344053 2.486187 3.780437 11 C 4.215544 3.778937 2.485556 1.343638 2.440584 12 H 3.441241 3.922832 3.498482 2.187017 1.090557 13 H 2.184049 3.394239 3.963009 3.470252 2.134035 14 H 4.918686 4.220965 2.773380 2.143177 3.452610 15 S 5.093762 4.230830 3.473615 3.875995 4.887652 16 O 5.255688 4.614192 3.649488 3.478546 4.395591 17 O 5.952107 4.880020 4.134017 4.824876 5.995752 18 H 4.875026 4.662365 3.486563 2.137751 2.701027 19 H 4.601284 3.453508 2.143306 2.774582 4.222032 6 7 8 9 10 6 C 0.000000 7 H 4.881618 0.000000 8 H 2.183468 4.769028 0.000000 9 H 3.442345 2.442608 2.492991 0.000000 10 C 4.219321 1.080288 4.573391 2.638717 0.000000 11 C 3.673907 4.021910 5.302349 4.656764 2.941841 12 H 2.130394 5.614532 4.305286 5.012597 4.657564 13 H 1.088475 5.939926 2.457686 4.305709 5.305422 14 H 4.601355 3.724717 6.002356 4.925249 2.702941 15 S 5.391952 3.497971 5.886651 4.448592 3.169952 16 O 5.162567 4.283008 6.157611 5.122521 3.623025 17 O 6.459002 3.358708 6.691962 4.828396 3.386293 18 H 4.042728 5.102492 5.933803 5.612180 4.022439 19 H 4.921411 1.796798 5.561259 3.718812 1.080287 11 12 13 14 15 11 C 0.000000 12 H 2.635857 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080761 3.716613 5.560943 0.000000 15 S 3.941118 5.512254 6.321081 3.665545 0.000000 16 O 3.218220 4.769670 6.026033 3.046142 1.408358 17 O 4.832307 6.691807 7.444187 4.307445 1.408857 18 H 1.080669 2.435400 4.763404 1.799632 4.683868 19 H 2.704883 4.925288 6.004290 2.091213 3.197471 16 17 18 19 16 O 0.000000 17 O 2.615981 0.000000 18 H 3.705133 5.664577 0.000000 19 H 3.450733 3.284999 3.728043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276752 0.5768849 0.5239589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7470734999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658666636E-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=4.52D-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 0.000028019 -0.000035196 -0.000039493 2 6 -0.000002403 0.000009763 0.000028665 3 6 -0.000107195 0.000019002 0.000125292 4 6 -0.000154875 0.000013442 0.000099679 5 6 -0.000139100 -0.000041713 0.000045452 6 6 -0.000043239 -0.000052254 -0.000013365 7 1 -0.000012855 0.000006816 0.000021818 8 1 0.000012852 0.000000118 -0.000006309 9 1 0.000004502 0.000004529 0.000001589 10 6 -0.000182003 0.000065122 0.000225982 11 6 -0.000211052 0.000037513 0.000125960 12 1 -0.000016100 -0.000007100 0.000005474 13 1 -0.000000944 -0.000007440 -0.000003447 14 1 -0.000020605 0.000005967 0.000013037 15 16 0.000579272 0.000080964 -0.000430257 16 8 0.000501665 0.000087017 -0.000097432 17 8 -0.000190625 -0.000192933 -0.000136728 18 1 -0.000020646 0.000001457 0.000010124 19 1 -0.000024668 0.000004927 0.000023958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579272 RMS 0.000141190 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021687487 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.42331 # 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 -2.729082 -1.189229 -0.535373 2 6 0 -1.620795 -1.544190 0.142849 3 6 0 -0.777317 -0.555779 0.837224 4 6 0 -1.172422 0.873054 0.720764 5 6 0 -2.406431 1.171798 -0.025947 6 6 0 -3.137527 0.207972 -0.617925 7 1 0 0.595160 -1.992867 1.629807 8 1 0 -3.355753 -1.923134 -1.040243 9 1 0 -1.307039 -2.585358 0.216530 10 6 0 0.297140 -0.958675 1.536880 11 6 0 -0.449820 1.872649 1.253628 12 1 0 -2.696767 2.221601 -0.079810 13 1 0 -4.047603 0.431492 -1.171628 14 1 0 0.471433 1.725875 1.799321 15 16 0 2.250970 -0.121468 -0.849281 16 8 0 1.934499 1.250667 -0.856079 17 8 0 3.203950 -0.947623 -0.221787 18 1 0 -0.721315 2.914873 1.165055 19 1 0 0.938913 -0.291186 2.093297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487021 0.000000 5 C 2.436814 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469021 1.346811 7 H 4.047768 2.706070 2.139417 3.487722 4.665424 8 H 1.089140 2.133866 3.470285 3.960650 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442258 1.343987 2.486139 3.780296 11 C 4.215526 3.778863 2.485539 1.343610 2.440662 12 H 3.441271 3.922815 3.498440 2.187037 1.090543 13 H 2.184045 3.394196 3.962949 3.470273 2.134030 14 H 4.918529 4.220740 2.773257 2.143093 3.452638 15 S 5.102898 4.242526 3.493344 3.895347 4.903244 16 O 5.273038 4.631328 3.672121 3.504566 4.420296 17 O 5.946224 4.875143 4.138301 4.832794 6.000556 18 H 4.875062 4.662319 3.486550 2.137736 2.701187 19 H 4.601150 3.453459 2.143169 2.774353 4.221711 6 7 8 9 10 6 C 0.000000 7 H 4.881490 0.000000 8 H 2.183480 4.769040 0.000000 9 H 3.442338 2.442695 2.493040 0.000000 10 C 4.219145 1.080280 4.573332 2.638714 0.000000 11 C 3.673912 4.021903 5.302288 4.656632 2.941866 12 H 2.130385 5.614385 4.305290 5.012586 4.657395 13 H 1.088479 5.939765 2.457678 4.305700 5.305221 14 H 4.601272 3.724660 6.002145 4.924929 2.702973 15 S 5.403513 3.519903 5.892182 4.457144 3.195642 16 O 5.183568 4.300462 6.172009 5.135479 3.645324 17 O 6.458069 3.365519 6.682155 4.819058 3.397437 18 H 4.042822 5.102452 5.933794 5.612068 4.022422 19 H 4.921102 1.796861 5.561159 3.718842 1.080285 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080754 3.716769 5.560904 0.000000 15 S 3.961438 5.528306 6.331011 3.687075 0.000000 16 O 3.243871 4.795199 6.046170 3.068800 1.408175 17 O 4.845700 6.699448 7.442391 4.324248 1.408705 18 H 1.080642 2.435719 4.763556 1.799627 4.702275 19 H 2.704774 4.924903 6.003944 2.091290 3.226307 16 17 18 19 16 O 0.000000 17 O 2.616546 0.000000 18 H 3.729331 5.678900 0.000000 19 H 3.473804 3.304681 3.727842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191938 0.5740462 0.5220014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4493259825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310767854E-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 0.000026502 -0.000034203 -0.000035527 2 6 -0.000004129 0.000007622 0.000030198 3 6 -0.000101557 0.000013706 0.000122755 4 6 -0.000143414 0.000009830 0.000091103 5 6 -0.000128274 -0.000040704 0.000040665 6 6 -0.000039178 -0.000049760 -0.000012979 7 1 -0.000013181 0.000006025 0.000021575 8 1 0.000012274 0.000000262 -0.000005640 9 1 0.000003984 0.000004117 0.000001893 10 6 -0.000180718 0.000057856 0.000220552 11 6 -0.000190421 0.000033565 0.000108884 12 1 -0.000014793 -0.000006747 0.000004871 13 1 -0.000000689 -0.000006995 -0.000003249 14 1 -0.000018588 0.000005427 0.000011304 15 16 0.000554047 0.000084410 -0.000407752 16 8 0.000477261 0.000083504 -0.000080414 17 8 -0.000196198 -0.000173298 -0.000139685 18 1 -0.000018411 0.000001402 0.000008274 19 1 -0.000024518 0.000003981 0.000023170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554047 RMS 0.000134387 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023665666 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.69254 # 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 -2.727935 -1.191045 -0.537249 2 6 0 -1.621128 -1.544193 0.144305 3 6 0 -0.782711 -0.554700 0.843288 4 6 0 -1.179463 0.873565 0.725282 5 6 0 -2.412616 1.170138 -0.023766 6 6 0 -3.139778 0.205236 -0.618817 7 1 0 0.587668 -1.989891 1.642838 8 1 0 -3.350903 -1.925722 -1.045530 9 1 0 -1.304887 -2.584652 0.217454 10 6 0 0.288371 -0.956176 1.548793 11 6 0 -0.459140 1.874376 1.258883 12 1 0 -2.705589 2.219237 -0.076790 13 1 0 -4.049136 0.427154 -1.174349 14 1 0 0.461392 1.729031 1.806156 15 16 0 2.260202 -0.118921 -0.857866 16 8 0 1.952129 1.254966 -0.859042 17 8 0 3.199238 -0.956865 -0.225325 18 1 0 -0.732054 2.916152 1.169717 19 1 0 0.926860 -0.287590 2.107663 --------------------------------------------------------------------- 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 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875938 2.469029 1.346806 7 H 4.047735 2.706110 2.139391 3.487698 4.665303 8 H 1.089122 2.133868 3.470294 3.960673 3.392452 9 H 2.129972 1.089915 2.187474 3.497554 3.922206 10 C 3.674893 2.442240 1.343926 2.486092 3.780143 11 C 4.215487 3.778771 2.485523 1.343584 2.440739 12 H 3.441300 3.922797 3.498389 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 H 4.918354 4.220502 2.773145 2.143016 3.452666 15 S 5.112119 4.254465 3.513282 3.914419 4.918600 16 O 5.290513 4.648674 3.694885 3.530215 4.444759 17 O 5.939993 4.870063 4.142414 4.840160 6.004804 18 H 4.875074 4.662253 3.486536 2.137723 2.701344 19 H 4.601013 3.453414 2.143042 2.774140 4.221381 6 7 8 9 10 6 C 0.000000 7 H 4.881344 0.000000 8 H 2.183492 4.769044 0.000000 9 H 3.442332 2.442791 2.493090 0.000000 10 C 4.218959 1.080273 4.573275 2.638725 0.000000 11 C 3.673909 4.021913 5.302202 4.656478 2.941911 12 H 2.130379 5.614215 4.305295 5.012573 4.657205 13 H 1.088483 5.939579 2.457672 4.305693 5.305004 14 H 4.601182 3.724647 6.001910 4.924589 2.703055 15 S 5.414980 3.542798 5.897816 4.466094 3.221974 16 O 5.204533 4.318595 6.186574 5.148754 3.668094 17 O 6.456658 3.373052 6.672013 4.809666 3.408906 18 H 4.042903 5.102427 5.933754 5.611933 4.022423 19 H 4.920784 1.796925 5.561057 3.718882 1.080283 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 1.080747 3.716929 5.560860 0.000000 15 S 3.981040 5.544019 6.340829 3.707784 0.000000 16 O 3.268561 4.820381 6.066291 3.090359 1.408005 17 O 4.858243 6.706465 7.440100 4.340133 1.408562 18 H 1.080616 2.436045 4.763695 1.799618 4.719784 19 H 2.704722 4.924500 6.003582 2.091489 3.255858 16 17 18 19 16 O 0.000000 17 O 2.617074 0.000000 18 H 3.752365 5.692228 0.000000 19 H 3.497427 3.324826 3.727694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107832 0.5712598 0.5200705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1563194316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929502445E-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= 29 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 0.000025097 -0.000033367 -0.000031810 2 6 -0.000005591 0.000005648 0.000031450 3 6 -0.000095957 0.000008987 0.000120164 4 6 -0.000132724 0.000006645 0.000083165 5 6 -0.000118396 -0.000039717 0.000036367 6 6 -0.000035611 -0.000047579 -0.000012486 7 1 -0.000013451 0.000005353 0.000021252 8 1 0.000011725 0.000000368 -0.000005019 9 1 0.000003524 0.000003734 0.000002154 10 6 -0.000179136 0.000051511 0.000214562 11 6 -0.000171551 0.000030009 0.000093242 12 1 -0.000013605 -0.000006416 0.000004332 13 1 -0.000000485 -0.000006601 -0.000003049 14 1 -0.000016732 0.000004941 0.000009726 15 16 0.000529351 0.000087362 -0.000384760 16 8 0.000455267 0.000079754 -0.000065356 17 8 -0.000201016 -0.000155082 -0.000142839 18 1 -0.000016375 0.000001310 0.000006606 19 1 -0.000024335 0.000003140 0.000022300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529351 RMS 0.000128017 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025730981 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.96178 # 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 -2.726814 -1.192902 -0.539034 2 6 0 -1.621549 -1.544297 0.145899 3 6 0 -0.788172 -0.553771 0.849462 4 6 0 -1.186313 0.873966 0.729627 5 6 0 -2.418621 1.168425 -0.021700 6 6 0 -3.141945 0.202476 -0.619714 7 1 0 0.579727 -1.987174 1.656356 8 1 0 -3.346109 -1.928313 -1.050690 9 1 0 -1.302904 -2.584061 0.218589 10 6 0 0.279323 -0.953903 1.561033 11 6 0 -0.467989 1.875988 1.263587 12 1 0 -2.714144 2.216832 -0.073954 13 1 0 -4.050583 0.422831 -1.177050 14 1 0 0.451879 1.732040 1.812332 15 16 0 2.269398 -0.116166 -0.866469 16 8 0 1.969820 1.259431 -0.861586 17 8 0 3.194153 -0.966019 -0.229097 18 1 0 -0.742115 2.917347 1.173577 19 1 0 0.914462 -0.284270 2.122458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436900 2.832362 2.526508 1.473017 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 4.047693 2.706147 2.139362 3.487670 4.665165 8 H 1.089104 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187470 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779976 11 C 4.215426 3.778660 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498329 2.187075 1.090514 13 H 2.184038 3.394112 3.962806 3.470300 2.134021 14 H 4.918160 4.220247 2.773045 2.142945 3.452695 15 S 5.121397 4.266604 3.533363 3.933169 4.933693 16 O 5.308140 4.666245 3.717782 3.555519 4.469016 17 O 5.933413 4.864772 4.146342 4.846976 6.008502 18 H 4.875061 4.662166 3.486522 2.137711 2.701497 19 H 4.600874 3.453376 2.142922 2.773940 4.221040 6 7 8 9 10 6 C 0.000000 7 H 4.881179 0.000000 8 H 2.183503 4.769041 0.000000 9 H 3.442327 2.442897 2.493143 0.000000 10 C 4.218761 1.080267 4.573218 2.638752 0.000000 11 C 3.673895 4.021939 5.302090 4.656301 2.941977 12 H 2.130375 5.614020 4.305301 5.012559 4.656993 13 H 1.088486 5.939367 2.457667 4.305688 5.304770 14 H 4.601085 3.724678 6.001649 4.924227 2.703186 15 S 5.426330 3.566554 5.903535 4.475399 3.248841 16 O 5.225495 4.337376 6.201336 5.162357 3.691302 17 O 6.454773 3.381260 6.661535 4.800209 3.420665 18 H 4.042970 5.102417 5.933681 5.611771 4.022441 19 H 4.920454 1.796992 5.560954 3.718934 1.080282 11 12 13 14 15 11 C 0.000000 12 H 2.636362 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080739 3.717095 5.560809 0.000000 15 S 3.999887 5.559374 6.350523 3.727628 0.000000 16 O 3.292326 4.845255 6.086433 3.110842 1.407848 17 O 4.869948 6.712867 7.437319 4.355114 1.408426 18 H 1.080591 2.436381 4.763825 1.799605 4.736369 19 H 2.704726 4.924075 6.003201 2.091810 3.286000 16 17 18 19 16 O 0.000000 17 O 2.617568 0.000000 18 H 3.774276 5.704580 0.000000 19 H 3.521550 3.345383 3.727596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024623 0.5685286 0.5181669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8682938512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517239234E-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 0.000023766 -0.000032663 -0.000028269 2 6 -0.000006758 0.000003854 0.000032417 3 6 -0.000090332 0.000004893 0.000117319 4 6 -0.000122721 0.000003912 0.000075802 5 6 -0.000109376 -0.000038743 0.000032485 6 6 -0.000032492 -0.000045683 -0.000011877 7 1 -0.000013632 0.000004803 0.000020819 8 1 0.000011191 0.000000437 -0.000004429 9 1 0.000003120 0.000003383 0.000002372 10 6 -0.000176909 0.000046076 0.000207728 11 6 -0.000154396 0.000026810 0.000078977 12 1 -0.000012526 -0.000006107 0.000003846 13 1 -0.000000326 -0.000006258 -0.000002844 14 1 -0.000015040 0.000004507 0.000008290 15 16 0.000504636 0.000089717 -0.000360949 16 8 0.000435452 0.000075620 -0.000052034 17 8 -0.000205053 -0.000138142 -0.000146097 18 1 -0.000014535 0.000001178 0.000005115 19 1 -0.000024072 0.000002408 0.000021327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504636 RMS 0.000121947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027890566 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.23101 # 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 -2.725720 -1.194806 -0.540718 2 6 0 -1.622046 -1.544502 0.147626 3 6 0 -0.793684 -0.552982 0.855723 4 6 0 -1.192975 0.874265 0.733794 5 6 0 -2.424455 1.166657 -0.019746 6 6 0 -3.144038 0.199685 -0.620606 7 1 0 0.571385 -1.984691 1.670295 8 1 0 -3.341376 -1.930920 -1.055703 9 1 0 -1.301073 -2.583583 0.219929 10 6 0 0.270035 -0.951834 1.573541 11 6 0 -0.476379 1.877494 1.267751 12 1 0 -2.722447 2.214384 -0.071299 13 1 0 -4.051960 0.418506 -1.179716 14 1 0 0.442881 1.734917 1.817854 15 16 0 2.278527 -0.113209 -0.875042 16 8 0 1.987609 1.264061 -0.863725 17 8 0 3.188692 -0.975096 -0.233124 18 1 0 -0.751526 2.918465 1.176661 19 1 0 0.901767 -0.281195 2.137601 --------------------------------------------------------------------- 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 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469029 1.346799 7 H 4.047641 2.706184 2.139330 3.487640 4.665008 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 2.442225 1.343817 2.486003 3.779794 11 C 4.215344 3.778531 2.485491 1.343536 2.440889 12 H 3.441358 3.922759 3.498259 2.187094 1.090499 13 H 2.184035 3.394071 3.962721 3.470307 2.134018 14 H 4.917944 4.219974 2.772954 2.142880 3.452726 15 S 5.130703 4.278893 3.553510 3.951555 4.948498 16 O 5.325958 4.684065 3.740820 3.580519 4.493117 17 O 5.926479 4.859259 4.150071 4.853254 6.011660 18 H 4.875021 4.662059 3.486506 2.137700 2.701650 19 H 4.600732 3.453343 2.142810 2.773753 4.220684 6 7 8 9 10 6 C 0.000000 7 H 4.880993 0.000000 8 H 2.183514 4.769031 0.000000 9 H 3.442325 2.443017 2.493199 0.000000 10 C 4.218550 1.080263 4.573163 2.638797 0.000000 11 C 3.673873 4.021980 5.301950 4.656099 2.942063 12 H 2.130373 5.613797 4.305308 5.012545 4.656757 13 H 1.088489 5.939128 2.457664 4.305685 5.304516 14 H 4.600980 3.724752 6.001358 4.923838 2.703368 15 S 5.437541 3.591033 5.909317 4.485003 3.276109 16 O 5.246503 4.356757 6.216336 5.176301 3.714904 17 O 6.452420 3.390071 6.650716 4.790666 3.432658 18 H 4.043024 5.102422 5.933575 5.611583 4.022476 19 H 4.920110 1.797061 5.560850 3.719000 1.080281 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 1.080731 3.717270 5.560752 0.000000 15 S 4.017956 5.574356 6.360080 3.746579 0.000000 16 O 3.315226 4.869875 6.106652 3.130296 1.407705 17 O 4.880844 6.718671 7.434056 4.369229 1.408299 18 H 1.080567 2.436732 4.763945 1.799590 4.752027 19 H 2.704785 4.923625 6.002798 2.092253 3.316581 16 17 18 19 16 O 0.000000 17 O 2.618030 0.000000 18 H 3.795140 5.715998 0.000000 19 H 3.546099 3.366283 3.727547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942524 0.5658553 0.5162906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5854650314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075684593E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000022482 -0.000032069 -0.000024844 2 6 -0.000007624 0.000002245 0.000033093 3 6 -0.000084644 0.000001456 0.000114065 4 6 -0.000113323 0.000001641 0.000068927 5 6 -0.000101125 -0.000037777 0.000028948 6 6 -0.000029781 -0.000044040 -0.000011144 7 1 -0.000013695 0.000004370 0.000020252 8 1 0.000010665 0.000000469 -0.000003861 9 1 0.000002768 0.000003066 0.000002552 10 6 -0.000173743 0.000041518 0.000199854 11 6 -0.000138886 0.000023946 0.000066030 12 1 -0.000011544 -0.000005822 0.000003405 13 1 -0.000000210 -0.000005960 -0.000002628 14 1 -0.000013509 0.000004120 0.000006989 15 16 0.000479480 0.000091414 -0.000336106 16 8 0.000417562 0.000070958 -0.000040195 17 8 -0.000208291 -0.000122331 -0.000149373 18 1 -0.000012885 0.000001009 0.000003794 19 1 -0.000023696 0.000001788 0.000020242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479480 RMS 0.000116068 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030161874 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.50025 # 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 -2.724653 -1.196767 -0.542292 2 6 0 -1.622610 -1.544805 0.149478 3 6 0 -0.799229 -0.552320 0.862042 4 6 0 -1.199453 0.874471 0.737775 5 6 0 -2.430133 1.164833 -0.017903 6 6 0 -3.146068 0.196852 -0.621482 7 1 0 0.562706 -1.982410 1.684574 8 1 0 -3.336709 -1.933561 -1.060547 9 1 0 -1.299375 -2.583212 0.221468 10 6 0 0.260554 -0.949938 1.586246 11 6 0 -0.484333 1.878907 1.271388 12 1 0 -2.730522 2.211890 -0.068822 13 1 0 -4.053284 0.414161 -1.182330 14 1 0 0.434378 1.737681 1.822739 15 16 0 2.287558 -0.110061 -0.883536 16 8 0 2.005548 1.268854 -0.865470 17 8 0 3.182851 -0.984114 -0.237430 18 1 0 -0.760329 2.919516 1.179003 19 1 0 0.888831 -0.278325 2.152997 --------------------------------------------------------------------- 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 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 4.047580 2.706219 2.139295 3.487608 4.664832 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497447 3.922213 10 C 3.674651 2.442228 1.343768 2.485960 3.779597 11 C 4.215239 3.778381 2.485475 1.343514 2.440965 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962628 3.470309 2.134015 14 H 4.917706 4.219682 2.772873 2.142821 3.452759 15 S 5.140004 4.291272 3.573638 3.969534 4.962991 16 O 5.344019 4.702162 3.764007 3.605269 4.517129 17 O 5.919186 4.853506 4.153581 4.859007 6.014295 18 H 4.874957 4.661932 3.486491 2.137690 2.701803 19 H 4.600586 3.453317 2.142705 2.773576 4.220312 6 7 8 9 10 6 C 0.000000 7 H 4.880787 0.000000 8 H 2.183525 4.769016 0.000000 9 H 3.442324 2.443151 2.493259 0.000000 10 C 4.218325 1.080260 4.573110 2.638860 0.000000 11 C 3.673840 4.022037 5.301781 4.655871 2.942169 12 H 2.130374 5.613546 4.305316 5.012530 4.656495 13 H 1.088492 5.938860 2.457663 4.305684 5.304242 14 H 4.600866 3.724867 6.001038 4.923422 2.703598 15 S 5.448592 3.616074 5.915138 4.494841 3.303629 16 O 5.267625 4.376669 6.231631 5.190604 3.738845 17 O 6.449604 3.399389 6.639550 4.781009 3.444819 18 H 4.043067 5.102441 5.933436 5.611369 4.022527 19 H 4.919750 1.797133 5.560743 3.719080 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636741 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080723 3.717454 5.560689 0.000000 15 S 4.035229 5.588948 6.369487 3.764619 0.000000 16 O 3.337339 4.894315 6.127018 3.148784 1.407574 17 O 4.890977 6.723901 7.430320 4.382529 1.408180 18 H 1.080544 2.437101 4.764058 1.799571 4.766762 19 H 2.704896 4.923146 6.002370 2.092816 3.347430 16 17 18 19 16 O 0.000000 17 O 2.618461 0.000000 18 H 3.815053 5.726541 0.000000 19 H 3.570989 3.387448 3.727543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861765 0.5632426 0.5144410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3080323579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130605980649E-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=8.73D-07 Max=9.13D-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 0.000021213 -0.000031565 -0.000021489 2 6 -0.000008181 0.000000820 0.000033469 3 6 -0.000078878 -0.000001313 0.000110282 4 6 -0.000104466 -0.000000169 0.000062461 5 6 -0.000093559 -0.000036803 0.000025694 6 6 -0.000027442 -0.000042620 -0.000010280 7 1 -0.000013619 0.000004046 0.000019540 8 1 0.000010134 0.000000464 -0.000003308 9 1 0.000002468 0.000002784 0.000002694 10 6 -0.000169431 0.000037781 0.000190855 11 6 -0.000124932 0.000021401 0.000054327 12 1 -0.000010645 -0.000005560 0.000002998 13 1 -0.000000132 -0.000005705 -0.000002403 14 1 -0.000012131 0.000003779 0.000005807 15 16 0.000453605 0.000092448 -0.000310166 16 8 0.000401331 0.000065610 -0.000029582 17 8 -0.000210731 -0.000107491 -0.000152589 18 1 -0.000011420 0.000000812 0.000002639 19 1 -0.000023181 0.000001281 0.000019048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453605 RMS 0.000110299 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032574848 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.76949 # 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 -2.723617 -1.198793 -0.543744 2 6 0 -1.623224 -1.545202 0.151450 3 6 0 -0.804783 -0.551766 0.868389 4 6 0 -1.205756 0.874595 0.741566 5 6 0 -2.435670 1.162948 -0.016170 6 6 0 -3.148050 0.193962 -0.622332 7 1 0 0.553765 -1.980290 1.699105 8 1 0 -3.332112 -1.936255 -1.065194 9 1 0 -1.297784 -2.582943 0.223199 10 6 0 0.250938 -0.948181 1.599072 11 6 0 -0.491882 1.880242 1.274514 12 1 0 -2.738393 2.209344 -0.066523 13 1 0 -4.054578 0.409771 -1.184874 14 1 0 0.426338 1.740355 1.827006 15 16 0 2.296453 -0.106734 -0.891904 16 8 0 2.023698 1.273811 -0.866828 17 8 0 3.176622 -0.993094 -0.242040 18 1 0 -0.768578 2.920509 1.180641 19 1 0 0.875722 -0.275613 2.168544 --------------------------------------------------------------------- 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 2.437020 2.832356 2.526357 1.473092 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.047510 2.706256 2.139257 3.487572 4.664637 8 H 1.089049 2.133880 3.470295 3.960638 3.392509 9 H 2.130040 1.089939 2.187465 3.497391 3.922217 10 C 3.674567 2.442238 1.343722 2.485917 3.779383 11 C 4.215111 3.778211 2.485459 1.343493 2.441042 12 H 3.441418 3.922720 3.498091 2.187131 1.090469 13 H 2.184030 3.393989 3.962526 3.470306 2.134012 14 H 4.917445 4.219370 2.772801 2.142767 3.452795 15 S 5.149263 4.303678 3.593654 3.987066 4.977147 16 O 5.362383 4.720569 3.787349 3.629832 4.541131 17 O 5.911527 4.847493 4.156851 4.864256 6.016424 18 H 4.874867 4.661784 3.486475 2.137680 2.701958 19 H 4.600435 3.453297 2.142606 2.773408 4.219923 6 7 8 9 10 6 C 0.000000 7 H 4.880561 0.000000 8 H 2.183536 4.768997 0.000000 9 H 3.442327 2.443301 2.493322 0.000000 10 C 4.218086 1.080259 4.573057 2.638942 0.000000 11 C 3.673798 4.022109 5.301584 4.655616 2.942294 12 H 2.130377 5.613268 4.305326 5.012516 4.656208 13 H 1.088494 5.938565 2.457665 4.305685 5.303947 14 H 4.600744 3.725023 6.000686 4.922977 2.703876 15 S 5.459460 3.641496 5.920973 4.504842 3.331235 16 O 5.288935 4.397032 6.247285 5.205282 3.763057 17 O 6.446333 3.409102 6.628029 4.771203 3.457071 18 H 4.043100 5.102472 5.933265 5.611127 4.022593 19 H 4.919373 1.797207 5.560635 3.719176 1.080278 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 1.080715 3.717651 5.560620 0.000000 15 S 4.051698 5.603137 6.378731 3.781737 0.000000 16 O 3.358757 4.918660 6.147614 3.166380 1.407455 17 O 4.900401 6.728583 7.426118 4.395083 1.408068 18 H 1.080522 2.437488 4.764165 1.799549 4.780592 19 H 2.705058 4.922638 6.001918 2.093495 3.378363 16 17 18 19 16 O 0.000000 17 O 2.618865 0.000000 18 H 3.834129 5.736281 0.000000 19 H 3.596116 3.408788 3.727582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782589 0.5606930 0.5126172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0361958965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000431 -0.000004 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131108850042E-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=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-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 0.000019935 -0.000031118 -0.000018192 2 6 -0.000008426 -0.000000420 0.000033557 3 6 -0.000073049 -0.000003429 0.000105903 4 6 -0.000096107 -0.000001542 0.000056330 5 6 -0.000086593 -0.000035811 0.000022680 6 6 -0.000025446 -0.000041402 -0.000009287 7 1 -0.000013394 0.000003820 0.000018687 8 1 0.000009590 0.000000422 -0.000002767 9 1 0.000002212 0.000002538 0.000002799 10 6 -0.000163857 0.000034797 0.000180750 11 6 -0.000112424 0.000019172 0.000043784 12 1 -0.000009824 -0.000005320 0.000002620 13 1 -0.000000088 -0.000005489 -0.000002166 14 1 -0.000010900 0.000003482 0.000004741 15 16 0.000426906 0.000092878 -0.000283209 16 8 0.000386499 0.000059403 -0.000019940 17 8 -0.000212396 -0.000093461 -0.000155684 18 1 -0.000010126 0.000000598 0.000001635 19 1 -0.000022511 0.000000881 0.000017756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426906 RMS 0.000104600 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035173038 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.03873 # 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 -2.722612 -1.200898 -0.545060 2 6 0 -1.623874 -1.545689 0.153534 3 6 0 -0.810324 -0.551302 0.874728 4 6 0 -1.211892 0.874648 0.745159 5 6 0 -2.441085 1.160999 -0.014547 6 6 0 -3.149999 0.191002 -0.623146 7 1 0 0.544644 -1.978287 1.713792 8 1 0 -3.327594 -1.939023 -1.069613 9 1 0 -1.296275 -2.582769 0.225116 10 6 0 0.241247 -0.946522 1.611937 11 6 0 -0.499062 1.881515 1.277148 12 1 0 -2.746089 2.206740 -0.064405 13 1 0 -4.055866 0.405310 -1.187329 14 1 0 0.418728 1.742965 1.830675 15 16 0 2.305175 -0.103239 -0.900095 16 8 0 2.042124 1.278929 -0.867795 17 8 0 3.169998 -1.002064 -0.246983 18 1 0 -0.776332 2.921456 1.181617 19 1 0 0.862512 -0.273009 2.184132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473114 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 4.047432 2.706292 2.139217 3.487535 4.664423 8 H 1.089031 2.133884 3.470286 3.960598 3.392521 9 H 2.130065 1.089945 2.187464 3.497327 3.922222 10 C 3.674479 2.442256 1.343680 2.485875 3.779153 11 C 4.214960 3.778021 2.485443 1.343473 2.441121 12 H 3.441449 3.922701 3.497993 2.187150 1.090453 13 H 2.184028 3.393949 3.962415 3.470299 2.134011 14 H 4.917160 4.219037 2.772736 2.142718 3.452834 15 S 5.158443 4.316043 3.613459 4.004108 4.990939 16 O 5.381116 4.739317 3.810852 3.654270 4.565206 17 O 5.903493 4.841194 4.159854 4.869020 6.018066 18 H 4.874754 4.661617 3.486458 2.137670 2.702115 19 H 4.600280 3.453283 2.142513 2.773249 4.219516 6 7 8 9 10 6 C 0.000000 7 H 4.880315 0.000000 8 H 2.183548 4.768974 0.000000 9 H 3.442332 2.443468 2.493389 0.000000 10 C 4.217832 1.080260 4.573007 2.639043 0.000000 11 C 3.673747 4.022194 5.301358 4.655335 2.942437 12 H 2.130383 5.612963 4.305339 5.012502 4.655895 13 H 1.088497 5.938242 2.457668 4.305689 5.303632 14 H 4.600613 3.725215 6.000303 4.922502 2.704198 15 S 5.470119 3.667108 5.926797 4.514931 3.358754 16 O 5.310516 4.417748 6.263372 5.220352 3.787462 17 O 6.442614 3.419084 6.616141 4.761208 3.469331 18 H 4.043123 5.102516 5.933063 5.610858 4.022673 19 H 4.918979 1.797285 5.560526 3.719287 1.080277 11 12 13 14 15 11 C 0.000000 12 H 2.637170 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080707 3.717860 5.560545 0.000000 15 S 4.067356 5.616907 6.387798 3.797928 0.000000 16 O 3.379574 4.943001 6.168533 3.183157 1.407348 17 O 4.909176 6.732744 7.421459 4.406964 1.407963 18 H 1.080501 2.437895 4.764267 1.799524 4.793537 19 H 2.705268 4.922100 6.001442 2.094284 3.409187 16 17 18 19 16 O 0.000000 17 O 2.619244 0.000000 18 H 3.852491 5.745297 0.000000 19 H 3.621361 3.430209 3.727660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705251 0.5582094 0.5108181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7701837699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584764073E-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 -0.000030711 -0.000014945 2 6 -0.000008377 -0.000001487 0.000033354 3 6 -0.000067182 -0.000004912 0.000100913 4 6 -0.000088208 -0.000002499 0.000050498 5 6 -0.000080173 -0.000034797 0.000019873 6 6 -0.000023757 -0.000040354 -0.000008183 7 1 -0.000013016 0.000003677 0.000017703 8 1 0.000009032 0.000000345 -0.000002239 9 1 0.000002001 0.000002326 0.000002870 10 6 -0.000157013 0.000032484 0.000169659 11 6 -0.000101243 0.000017251 0.000034311 12 1 -0.000009070 -0.000005101 0.000002267 13 1 -0.000000075 -0.000005307 -0.000001917 14 1 -0.000009806 0.000003228 0.000003775 15 16 0.000399446 0.000092848 -0.000255452 16 8 0.000372817 0.000052127 -0.000011038 17 8 -0.000213333 -0.000080084 -0.000158608 18 1 -0.000008995 0.000000378 0.000000774 19 1 -0.000021683 0.000000587 0.000016387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399446 RMS 0.000098968 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038019849 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.30797 # 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 -2.721640 -1.203093 -0.546226 2 6 0 -1.624543 -1.546261 0.155724 3 6 0 -0.815824 -0.550908 0.881025 4 6 0 -1.217870 0.874642 0.748545 5 6 0 -2.446396 1.158980 -0.013034 6 6 0 -3.151932 0.187955 -0.623909 7 1 0 0.535434 -1.976352 1.728538 8 1 0 -3.323161 -1.941891 -1.073768 9 1 0 -1.294817 -2.582680 0.227213 10 6 0 0.231549 -0.944920 1.624755 11 6 0 -0.505908 1.882745 1.279304 12 1 0 -2.753639 2.204069 -0.062469 13 1 0 -4.057172 0.400748 -1.189673 14 1 0 0.411512 1.745542 1.833764 15 16 0 2.313684 -0.099588 -0.908065 16 8 0 2.060894 1.284204 -0.868356 17 8 0 3.162967 -1.011050 -0.252289 18 1 0 -0.783655 2.922372 1.181969 19 1 0 0.849280 -0.270457 2.199648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873107 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875439 2.468960 1.346788 7 H 4.047347 2.706330 2.139174 3.487496 4.664192 8 H 1.089014 2.133888 3.470273 3.960547 3.392533 9 H 2.130092 1.089951 2.187465 3.497254 3.922228 10 C 3.674390 2.442281 1.343640 2.485833 3.778907 11 C 4.214787 3.777812 2.485426 1.343454 2.441202 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393910 3.962295 3.470289 2.134009 14 H 4.916853 4.218685 2.772678 2.142674 3.452876 15 S 5.167508 4.328295 3.632953 4.020616 5.004341 16 O 5.400282 4.758436 3.834511 3.678641 4.589435 17 O 5.895073 4.834581 4.162561 4.873319 6.019238 18 H 4.874618 4.661432 3.486441 2.137661 2.702275 19 H 4.600121 3.453274 2.142426 2.773096 4.219092 6 7 8 9 10 6 C 0.000000 7 H 4.880051 0.000000 8 H 2.183561 4.768948 0.000000 9 H 3.442339 2.443651 2.493460 0.000000 10 C 4.217563 1.080263 4.572958 2.639161 0.000000 11 C 3.673687 4.022292 5.301105 4.655029 2.942596 12 H 2.130391 5.612631 4.305353 5.012489 4.655557 13 H 1.088499 5.937894 2.457674 4.305695 5.303297 14 H 4.600475 3.725442 5.999891 4.921998 2.704562 15 S 5.480545 3.692707 5.932584 4.525028 3.386008 16 O 5.332454 4.438705 6.279962 5.235824 3.811968 17 O 6.438452 3.429200 6.603874 4.750977 3.481506 18 H 4.043138 5.102571 5.932832 5.610565 4.022766 19 H 4.918569 1.797365 5.560415 3.719412 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637405 0.000000 13 H 4.572050 2.494344 0.000000 14 H 1.080699 3.718082 5.560466 0.000000 15 S 4.082196 5.630242 6.396674 3.813185 0.000000 16 O 3.399878 4.967427 6.189868 3.199178 1.407252 17 O 4.917364 6.736413 7.416352 4.418248 1.407866 18 H 1.080482 2.438324 4.764366 1.799497 4.805621 19 H 2.705522 4.921533 6.000941 2.095177 3.439703 16 17 18 19 16 O 0.000000 17 O 2.619598 0.000000 18 H 3.870257 5.753671 0.000000 19 H 3.646591 3.451612 3.727775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630024 0.5557953 0.5090431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5102816877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034109334E-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=6.47D-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 0.000017311 -0.000030323 -0.000011774 2 6 -0.000008052 -0.000002386 0.000032875 3 6 -0.000061326 -0.000005801 0.000095359 4 6 -0.000080751 -0.000003074 0.000044917 5 6 -0.000074251 -0.000033757 0.000017253 6 6 -0.000022344 -0.000039452 -0.000006978 7 1 -0.000012495 0.000003602 0.000016613 8 1 0.000008457 0.000000237 -0.000001728 9 1 0.000001830 0.000002148 0.000002904 10 6 -0.000148969 0.000030752 0.000157780 11 6 -0.000091278 0.000015633 0.000025822 12 1 -0.000008374 -0.000004903 0.000001935 13 1 -0.000000091 -0.000005156 -0.000001658 14 1 -0.000008835 0.000003015 0.000002901 15 16 0.000371455 0.000092532 -0.000227215 16 8 0.000360035 0.000043602 -0.000002679 17 8 -0.000213606 -0.000067222 -0.000161334 18 1 -0.000008014 0.000000164 0.000000042 19 1 -0.000020701 0.000000390 0.000014965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371455 RMS 0.000093436 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041186029 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.57720 # 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 -2.720705 -1.205391 -0.547226 2 6 0 -1.625210 -1.546912 0.158011 3 6 0 -0.821254 -0.550560 0.887243 4 6 0 -1.223698 0.874592 0.751712 5 6 0 -2.451620 1.156888 -0.011635 6 6 0 -3.153865 0.184804 -0.624610 7 1 0 0.526232 -1.974436 1.743240 8 1 0 -3.318822 -1.944883 -1.077624 9 1 0 -1.293379 -2.582667 0.229481 10 6 0 0.221914 -0.943332 1.637442 11 6 0 -0.512455 1.883953 1.280994 12 1 0 -2.761073 2.201325 -0.060722 13 1 0 -4.058524 0.396055 -1.191884 14 1 0 0.404657 1.748118 1.836284 15 16 0 2.321938 -0.095792 -0.915768 16 8 0 2.080068 1.289626 -0.868483 17 8 0 3.155518 -1.020078 -0.257989 18 1 0 -0.790612 2.923269 1.181730 19 1 0 0.836111 -0.267903 2.214980 --------------------------------------------------------------------- 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 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875332 2.468930 1.346787 7 H 4.047254 2.706368 2.139129 3.487455 4.663945 8 H 1.088997 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 3.778646 11 C 4.214594 3.777585 2.485408 1.343434 2.441285 12 H 3.441515 3.922666 3.497772 2.187188 1.090421 13 H 2.184027 3.393871 3.962167 3.470274 2.134009 14 H 4.916526 4.218315 2.772627 2.142635 3.452923 15 S 5.176417 4.340361 3.652029 4.036542 5.017323 16 O 5.419939 4.777941 3.858306 3.702992 4.613893 17 O 5.886255 4.827626 4.164939 4.877171 6.019957 18 H 4.874462 4.661231 3.486424 2.137652 2.702438 19 H 4.599957 3.453271 2.142344 2.772951 4.218651 6 7 8 9 10 6 C 0.000000 7 H 4.879769 0.000000 8 H 2.183574 4.768919 0.000000 9 H 3.442350 2.443849 2.493534 0.000000 10 C 4.217281 1.080268 4.572910 2.639297 0.000000 11 C 3.673620 4.022401 5.300826 4.654699 2.942770 12 H 2.130402 5.612275 4.305370 5.012477 4.655195 13 H 1.088501 5.937522 2.457683 4.305705 5.302942 14 H 4.600329 3.725701 5.999451 4.921468 2.704965 15 S 5.490713 3.718090 5.938309 4.535049 3.412815 16 O 5.354826 4.459777 6.297126 5.251697 3.836469 17 O 6.433853 3.439312 6.591217 4.740464 3.493506 18 H 4.043145 5.102635 5.932574 5.610248 4.022870 19 H 4.918142 1.797448 5.560303 3.719552 1.080274 11 12 13 14 15 11 C 0.000000 12 H 2.637652 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080691 3.718316 5.560383 0.000000 15 S 4.096210 5.643125 6.405346 3.827500 0.000000 16 O 3.419744 4.992026 6.211712 3.214495 1.407167 17 O 4.925027 6.739614 7.410803 4.429009 1.407776 18 H 1.080464 2.438772 4.764463 1.799468 4.816866 19 H 2.705817 4.920939 6.000418 2.096164 3.469710 16 17 18 19 16 O 0.000000 17 O 2.619929 0.000000 18 H 3.887540 5.761486 0.000000 19 H 3.671657 3.472894 3.727923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557194 0.5534547 0.5072918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2568592319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457331968E-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=6.75D-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=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015977 -0.000029934 -0.000008702 2 6 -0.000007470 -0.000003127 0.000032140 3 6 -0.000055547 -0.000006148 0.000089299 4 6 -0.000073729 -0.000003303 0.000039587 5 6 -0.000068788 -0.000032688 0.000014818 6 6 -0.000021183 -0.000038668 -0.000005692 7 1 -0.000011847 0.000003579 0.000015445 8 1 0.000007867 0.000000100 -0.000001241 9 1 0.000001695 0.000002001 0.000002908 10 6 -0.000139874 0.000029517 0.000145369 11 6 -0.000082414 0.000014305 0.000018222 12 1 -0.000007734 -0.000004724 0.000001625 13 1 -0.000000128 -0.000005034 -0.000001391 14 1 -0.000007980 0.000002842 0.000002109 15 16 0.000343245 0.000092196 -0.000198937 16 8 0.000347918 0.000033644 0.000005299 17 8 -0.000213255 -0.000054800 -0.000163803 18 1 -0.000007165 -0.000000038 -0.000000578 19 1 -0.000019587 0.000000281 0.000013525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347918 RMS 0.000088061 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044742832 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.84644 # 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 -2.719808 -1.207804 -0.548044 2 6 0 -1.625855 -1.547636 0.160387 3 6 0 -0.826583 -0.550238 0.893341 4 6 0 -1.229381 0.874511 0.754646 5 6 0 -2.456777 1.154719 -0.010350 6 6 0 -3.155816 0.181532 -0.625234 7 1 0 0.517136 -1.972490 1.757801 8 1 0 -3.314586 -1.948022 -1.081143 9 1 0 -1.291928 -2.582720 0.231911 10 6 0 0.212418 -0.941713 1.649912 11 6 0 -0.518737 1.885161 1.282224 12 1 0 -2.768419 2.198500 -0.059168 13 1 0 -4.059950 0.391202 -1.193935 14 1 0 0.398132 1.750729 1.838240 15 16 0 2.329899 -0.091863 -0.923162 16 8 0 2.099696 1.295180 -0.868135 17 8 0 3.147638 -1.029175 -0.264113 18 1 0 -0.797262 2.924164 1.180929 19 1 0 0.823091 -0.265290 2.230013 --------------------------------------------------------------------- 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 2.437173 2.832367 2.526077 1.473172 0.000000 6 C 1.458189 2.438852 2.875219 2.468895 1.346785 7 H 4.047156 2.706407 2.139082 3.487413 4.663684 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130156 1.089965 2.187469 3.497086 3.922246 10 C 3.674203 2.442350 1.343568 2.485750 3.778372 11 C 4.214383 3.777343 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393833 3.962031 3.470256 2.134009 14 H 4.916180 4.217929 2.772582 2.142600 3.452973 15 S 5.185131 4.352165 3.670582 4.051838 5.029856 16 O 5.440130 4.797832 3.882200 3.727350 4.638639 17 O 5.877027 4.820294 4.166955 4.880592 6.020237 18 H 4.874289 4.661015 3.486407 2.137644 2.702605 19 H 4.599790 3.453273 2.142268 2.772813 4.218196 6 7 8 9 10 6 C 0.000000 7 H 4.879471 0.000000 8 H 2.183589 4.768888 0.000000 9 H 3.442363 2.444061 2.493612 0.000000 10 C 4.216986 1.080275 4.572863 2.639449 0.000000 11 C 3.673545 4.022520 5.300525 4.654347 2.942957 12 H 2.130415 5.611898 4.305389 5.012467 4.654813 13 H 1.088504 5.937129 2.457694 4.305717 5.302571 14 H 4.600178 3.725988 5.998986 4.920913 2.705402 15 S 5.500597 3.743051 5.943946 4.544908 3.438994 16 O 5.377697 4.480815 6.314918 5.267953 3.860838 17 O 6.428822 3.449278 6.578158 4.729618 3.505233 18 H 4.043146 5.102709 5.932292 5.609911 4.022984 19 H 4.917701 1.797533 5.560190 3.719704 1.080271 11 12 13 14 15 11 C 0.000000 12 H 2.637913 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080683 3.718562 5.560297 0.000000 15 S 4.109388 5.655536 6.413801 3.840860 0.000000 16 O 3.439231 5.016868 6.234145 3.229134 1.407093 17 O 4.932222 6.742375 7.404821 4.439317 1.407692 18 H 1.080446 2.439240 4.764558 1.799437 4.827293 19 H 2.706149 4.920320 5.999874 2.097238 3.499009 16 17 18 19 16 O 0.000000 17 O 2.620239 0.000000 18 H 3.904436 5.768819 0.000000 19 H 3.696391 3.493952 3.728100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487067 0.5511927 0.5055645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0103980064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855044426E-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=1.77D-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=5.69D-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=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014648 -0.000029522 -0.000005778 2 6 -0.000006656 -0.000003712 0.000031179 3 6 -0.000049912 -0.000006023 0.000082872 4 6 -0.000067135 -0.000003232 0.000034503 5 6 -0.000063764 -0.000031596 0.000012573 6 6 -0.000020233 -0.000037988 -0.000004356 7 1 -0.000011088 0.000003600 0.000014224 8 1 0.000007269 -0.000000060 -0.000000787 9 1 0.000001594 0.000001889 0.000002880 10 6 -0.000129954 0.000028702 0.000132712 11 6 -0.000074546 0.000013256 0.000011415 12 1 -0.000007148 -0.000004564 0.000001341 13 1 -0.000000185 -0.000004935 -0.000001117 14 1 -0.000007228 0.000002704 0.000001391 15 16 0.000315286 0.000092015 -0.000171026 16 8 0.000336247 0.000022114 0.000013020 17 8 -0.000212399 -0.000042678 -0.000166034 18 1 -0.000006440 -0.000000216 -0.000001099 19 1 -0.000018358 0.000000246 0.000012088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336247 RMS 0.000082926 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048810130 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.11567 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 -2.766612 -1.137219 -0.432180 2 6 0 -1.612221 -1.553246 0.144136 3 6 0 -0.632347 -0.604042 0.661529 4 6 0 -0.931614 0.813404 0.528677 5 6 0 -2.175087 1.198088 -0.124585 6 6 0 -3.057700 0.272215 -0.573729 7 1 0 0.849607 -2.091377 1.130234 8 1 0 -3.505188 -1.847547 -0.804354 9 1 0 -1.384313 -2.612425 0.255842 10 6 0 0.594583 -1.039252 1.109768 11 6 0 0.011700 1.761270 0.853844 12 1 0 -2.372568 2.265547 -0.228933 13 1 0 -3.994778 0.555446 -1.047582 14 1 0 0.818465 1.591660 1.558893 15 16 0 1.930254 -0.169321 -0.579483 16 8 0 1.399377 1.190573 -0.523118 17 8 0 3.206365 -0.647415 -0.148383 18 1 0 -0.093550 2.799043 0.558026 19 1 0 1.197617 -0.470683 1.810928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355669 0.000000 3 C 2.456739 1.459054 0.000000 4 C 2.845241 2.492415 1.454773 0.000000 5 C 2.428616 2.821147 2.499138 1.456350 0.000000 6 C 1.446123 2.436606 2.859375 2.455285 1.355720 7 H 4.053220 2.706025 2.151287 3.460112 4.641543 8 H 1.090217 2.137655 3.456636 3.934579 3.392218 9 H 2.135500 1.089165 2.182575 3.466364 3.910250 10 C 3.699302 2.463051 1.376838 2.469672 3.768340 11 C 4.215936 3.758567 2.458960 1.376236 2.461003 12 H 3.431530 3.911584 3.472151 2.181522 1.090576 13 H 2.179960 3.397551 3.946063 3.454578 2.139203 14 H 4.925844 4.219030 2.780509 2.174811 3.456927 15 S 4.797820 3.871435 2.880281 3.222430 4.350926 16 O 4.773087 4.128377 2.958367 2.584966 3.596620 17 O 5.999742 4.911708 3.923462 4.440189 5.689154 18 H 4.860034 4.628184 3.447028 2.155452 2.713265 19 H 4.603360 3.441705 2.165103 2.797619 4.231564 6 7 8 9 10 6 C 0.000000 7 H 4.874126 0.000000 8 H 2.178720 4.771406 0.000000 9 H 3.436504 2.454882 2.491418 0.000000 10 C 4.230045 1.082785 4.596230 2.668350 0.000000 11 C 3.698171 3.952388 5.304873 4.629867 2.871963 12 H 2.135805 5.586817 4.304820 5.000626 4.638728 13 H 1.087599 5.934359 2.464393 4.306837 5.315962 14 H 4.616672 3.708030 6.008915 4.921840 2.678346 15 S 5.007462 2.790203 5.693069 4.201533 2.322577 16 O 4.550987 3.715780 5.776160 4.776872 2.878564 17 O 6.345482 3.045357 6.849493 5.009889 2.925386 18 H 4.056096 5.013300 5.923356 5.571478 3.938331 19 H 4.934188 1.791956 5.554442 3.697528 1.085609 11 12 13 14 15 11 C 0.000000 12 H 2.666728 0.000000 13 H 4.595791 2.495234 0.000000 14 H 1.084772 3.719292 5.570885 0.000000 15 S 3.076110 4.956384 5.987521 2.984925 0.000000 16 O 2.036508 3.933152 5.456680 2.198430 1.460931 17 O 4.124573 6.294150 7.356078 3.691926 1.429294 18 H 1.084231 2.469382 4.778209 1.814187 3.768407 19 H 2.702595 4.939049 6.015396 2.111999 2.518261 16 17 18 19 16 O 0.000000 17 O 2.604579 0.000000 18 H 2.446401 4.823538 0.000000 19 H 2.871976 2.811619 3.732021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252662 0.6935027 0.5933582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6688167217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= 0.021077 -0.003764 -0.017991 Rot= 0.999996 -0.000246 -0.001393 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392376708140E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-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=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-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=2.72D-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 -0.000160665 0.000282467 0.000020773 2 6 0.000268327 0.000150384 0.000259643 3 6 -0.000448868 0.000343250 -0.000534268 4 6 -0.000248100 -0.000759995 -0.000491553 5 6 0.000482987 -0.000001578 0.000211755 6 6 -0.000015932 -0.000255048 0.000087131 7 1 0.000046380 0.000019781 -0.000089003 8 1 0.000005238 0.000003474 0.000009101 9 1 0.000003180 0.000009125 0.000011868 10 6 0.001702636 0.000532013 -0.001631024 11 6 0.002609625 -0.000537675 -0.001906938 12 1 0.000025451 -0.000005683 0.000006959 13 1 0.000006069 0.000011700 0.000018214 14 1 -0.000187178 0.000055581 0.000053454 15 16 -0.001710037 -0.001081747 0.001849827 16 8 -0.002286437 0.001047027 0.002074813 17 8 -0.000127314 0.000377142 0.000185170 18 1 0.000153083 -0.000073861 -0.000180024 19 1 -0.000118444 -0.000116358 0.000044101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609625 RMS 0.000807468 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 = 0.000003701 at pt 43 Maximum DWI gradient std dev = 0.073553875 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.26918 # 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 -2.767196 -1.135795 -0.431786 2 6 0 -1.611164 -1.552118 0.145586 3 6 0 -0.633479 -0.602334 0.658362 4 6 0 -0.931311 0.809633 0.525510 5 6 0 -2.172426 1.197602 -0.123404 6 6 0 -3.057560 0.271225 -0.572935 7 1 0 0.855448 -2.088225 1.119409 8 1 0 -3.504703 -1.847505 -0.803605 9 1 0 -1.383880 -2.611340 0.257060 10 6 0 0.605490 -1.034710 1.096241 11 6 0 0.029119 1.755631 0.838175 12 1 0 -2.370257 2.264906 -0.227806 13 1 0 -3.994347 0.556671 -1.045871 14 1 0 0.814841 1.591033 1.568712 15 16 0 1.924829 -0.171623 -0.573978 16 8 0 1.386497 1.195092 -0.510688 17 8 0 3.205778 -0.645351 -0.147295 18 1 0 -0.075576 2.792194 0.536109 19 1 0 1.193214 -0.474666 1.817443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357606 0.000000 3 C 2.454742 1.456330 0.000000 4 C 2.841053 2.486848 1.449140 0.000000 5 C 2.427672 2.819278 2.493850 1.453264 0.000000 6 C 1.443585 2.435757 2.855761 2.453039 1.357835 7 H 4.054243 2.705535 2.153448 3.455837 4.637808 8 H 1.090273 2.138623 3.454233 3.930557 3.392685 9 H 2.136658 1.089053 2.181800 3.461206 3.908273 10 C 3.704065 2.466781 1.383376 2.467609 3.766639 11 C 4.218118 3.756515 2.455884 1.383870 2.466339 12 H 3.429860 3.909644 3.467385 2.180796 1.090493 13 H 2.178862 3.397959 3.942479 3.451871 2.140358 14 H 4.926314 4.217841 2.781587 2.178968 3.455692 15 S 4.792176 3.863520 2.872127 3.213920 4.343420 16 O 4.763657 4.118717 2.945798 2.567980 3.579934 17 O 5.999824 4.910288 3.923114 4.436795 5.685255 18 H 4.859088 4.624239 3.442241 2.159384 2.715596 19 H 4.602279 3.438102 2.167158 2.798593 4.229764 6 7 8 9 10 6 C 0.000000 7 H 4.872645 0.000000 8 H 2.177650 4.771462 0.000000 9 H 3.435008 2.455990 2.491254 0.000000 10 C 4.231968 1.083009 4.600406 2.673496 0.000000 11 C 3.704360 3.941718 5.307158 4.626521 2.860909 12 H 2.136883 5.583002 4.304699 4.998582 4.636339 13 H 1.087528 5.933332 2.465462 4.306793 5.317860 14 H 4.617796 3.706812 6.009150 4.920848 2.676113 15 S 5.002032 2.772093 5.686926 4.194091 2.296781 16 O 4.539500 3.703971 5.767758 4.770048 2.857308 17 O 6.344343 3.034876 6.848830 5.009348 2.908518 18 H 4.059248 5.002552 5.922883 5.566660 3.927186 19 H 4.933492 1.790225 5.552027 3.693452 1.085910 11 12 13 14 15 11 C 0.000000 12 H 2.674449 0.000000 13 H 4.601674 2.494988 0.000000 14 H 1.085419 3.718390 5.570837 0.000000 15 S 3.049951 4.950180 5.982453 2.988336 0.000000 16 O 1.994019 3.916341 5.444951 2.192593 1.470278 17 O 4.102076 6.290329 7.354868 3.696305 1.430841 18 H 1.084743 2.475310 4.780898 1.817112 3.744078 19 H 2.699687 4.938282 6.014401 2.114745 2.519125 16 17 18 19 16 O 0.000000 17 O 2.613248 0.000000 18 H 2.405031 4.801149 0.000000 19 H 2.871524 2.817755 3.731490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384195 0.6958899 0.5946108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9854420564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= 0.000204 -0.000077 -0.000122 Rot= 1.000000 0.000031 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464359948853E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=8.72D-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=7.00D-09 Max=6.00D-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 -0.000318091 0.000586075 0.000060477 2 6 0.000513381 0.000378097 0.000574913 3 6 -0.000803545 0.000662467 -0.001171280 4 6 -0.000320503 -0.001528015 -0.001141889 5 6 0.001003179 -0.000077002 0.000501100 6 6 -0.000019263 -0.000514196 0.000221696 7 1 0.000134540 0.000072476 -0.000246037 8 1 0.000016136 0.000003560 0.000015904 9 1 0.000011811 0.000025539 0.000026199 10 6 0.003889662 0.001431429 -0.004113993 11 6 0.006153612 -0.001622456 -0.004911479 12 1 0.000059905 -0.000016170 0.000024561 13 1 0.000012261 0.000030930 0.000039893 14 1 -0.000297220 0.000064801 0.000183763 15 16 -0.004313627 -0.002404227 0.004557071 16 8 -0.005686932 0.002445949 0.005283875 17 8 -0.000241512 0.000821482 0.000460447 18 1 0.000425481 -0.000160851 -0.000502802 19 1 -0.000219274 -0.000199888 0.000137580 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153612 RMS 0.001968234 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 = 0.000005269 at pt 68 Maximum DWI gradient std dev = 0.038567159 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.53830 # 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 -2.767970 -1.134215 -0.431543 2 6 0 -1.609977 -1.550946 0.147171 3 6 0 -0.635260 -0.600509 0.655075 4 6 0 -0.931643 0.805525 0.522271 5 6 0 -2.169775 1.197165 -0.121965 6 6 0 -3.057552 0.269911 -0.572233 7 1 0 0.860293 -2.085280 1.110307 8 1 0 -3.504079 -1.847550 -0.803170 9 1 0 -1.383373 -2.610260 0.257987 10 6 0 0.616619 -1.030120 1.083326 11 6 0 0.047129 1.750145 0.822595 12 1 0 -2.368123 2.264232 -0.226811 13 1 0 -3.993835 0.557837 -1.044537 14 1 0 0.809608 1.591544 1.579598 15 16 0 1.919831 -0.174265 -0.568815 16 8 0 1.373388 1.200687 -0.498437 17 8 0 3.205443 -0.643659 -0.146198 18 1 0 -0.059617 2.786053 0.516782 19 1 0 1.187450 -0.479455 1.825396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359971 0.000000 3 C 2.452352 1.453055 0.000000 4 C 2.836274 2.480684 1.443057 0.000000 5 C 2.426729 2.817432 2.488003 1.449618 0.000000 6 C 1.440563 2.434858 2.851564 2.450370 1.360401 7 H 4.055382 2.704696 2.156029 3.451606 4.634033 8 H 1.090325 2.139800 3.451334 3.925943 3.393331 9 H 2.138053 1.088934 2.180929 3.455647 3.906313 10 C 3.709596 2.470906 1.391102 2.466068 3.765304 11 C 4.221040 3.754917 2.453425 1.393017 2.472376 12 H 3.428008 3.907714 3.462265 2.180006 1.090397 13 H 2.177510 3.398516 3.938334 3.448660 2.141746 14 H 4.926816 4.216809 2.783430 2.183511 3.453632 15 S 4.787047 3.855831 2.864974 3.206456 4.336516 16 O 4.754691 4.109594 2.934206 2.551698 3.563109 17 O 6.000310 4.908921 3.923633 4.434238 5.681741 18 H 4.858292 4.620583 3.437920 2.164013 2.717596 19 H 4.600851 3.433676 2.169465 2.799975 4.227792 6 7 8 9 10 6 C 0.000000 7 H 4.871076 0.000000 8 H 2.176317 4.771337 0.000000 9 H 3.433297 2.456845 2.491019 0.000000 10 C 4.234440 1.083268 4.605128 2.679178 0.000000 11 C 3.711561 3.931222 5.310141 4.623662 2.849943 12 H 2.138211 5.579321 4.304571 4.996543 4.634425 13 H 1.087474 5.932284 2.466578 4.306731 5.320310 14 H 4.618660 3.706999 6.009396 4.920465 2.675192 15 S 4.997164 2.755731 5.680985 4.186744 2.271655 16 O 4.528247 3.694443 5.759713 4.763951 2.837459 17 O 6.343597 3.026021 6.848258 5.008803 2.891901 18 H 4.062579 4.992835 5.922573 5.562329 3.916815 19 H 4.932567 1.788032 5.549007 3.688662 1.086162 11 12 13 14 15 11 C 0.000000 12 H 2.683092 0.000000 13 H 4.608381 2.494674 0.000000 14 H 1.086086 3.716665 5.570252 0.000000 15 S 3.024300 4.944672 5.977770 2.994388 0.000000 16 O 1.950895 3.899207 5.433099 2.188343 1.481232 17 O 4.079682 6.287047 7.353925 3.703313 1.432387 18 H 1.085367 2.480813 4.783382 1.819885 3.722931 19 H 2.697602 4.937760 6.013169 2.119485 2.522255 16 17 18 19 16 O 0.000000 17 O 2.623378 0.000000 18 H 2.365915 4.781535 0.000000 19 H 2.873613 2.826030 3.732450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507532 0.6981080 0.5957392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2737041513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= 0.000143 -0.000069 -0.000060 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610456123297E-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=6.64D-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=9.33D-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=2.68D-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=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-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 -0.000591018 0.001038204 0.000068623 2 6 0.000863356 0.000709046 0.001040639 3 6 -0.001425102 0.001083765 -0.002069003 4 6 -0.000580719 -0.002604320 -0.002012623 5 6 0.001678033 -0.000181917 0.000983050 6 6 -0.000062761 -0.000962904 0.000375884 7 1 0.000221739 0.000136410 -0.000414034 8 1 0.000035732 0.000000416 0.000016020 9 1 0.000025103 0.000049260 0.000039460 10 6 0.006855628 0.002702308 -0.007311572 11 6 0.011132562 -0.003100097 -0.009037956 12 1 0.000102772 -0.000032941 0.000045228 13 1 0.000024892 0.000056009 0.000055524 14 1 -0.000465626 0.000104731 0.000413716 15 16 -0.007482442 -0.004553209 0.007884538 16 8 -0.010445512 0.004918464 0.009596189 17 8 -0.000234179 0.001237999 0.000861892 18 1 0.000732510 -0.000277583 -0.000868593 19 1 -0.000384969 -0.000323639 0.000333019 ------------------------------------------------------------------- Cartesian Forces: Max 0.011132562 RMS 0.003552356 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016226228 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.80747 # 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 -2.768919 -1.132511 -0.431427 2 6 0 -1.608669 -1.549754 0.148874 3 6 0 -0.637543 -0.598723 0.651671 4 6 0 -0.932506 0.801262 0.518964 5 6 0 -2.167134 1.196797 -0.120296 6 6 0 -3.057653 0.268319 -0.571606 7 1 0 0.864457 -2.082525 1.102401 8 1 0 -3.503346 -1.847668 -0.802980 9 1 0 -1.382851 -2.609223 0.258693 10 6 0 0.627862 -1.025542 1.071020 11 6 0 0.065595 1.744809 0.807118 12 1 0 -2.366152 2.263551 -0.225927 13 1 0 -3.993249 0.558962 -1.043547 14 1 0 0.803059 1.593053 1.590887 15 16 0 1.915192 -0.177198 -0.563958 16 8 0 1.360135 1.207198 -0.486330 17 8 0 3.205305 -0.642251 -0.145085 18 1 0 -0.045355 2.780552 0.499653 19 1 0 1.180650 -0.484845 1.834201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362725 0.000000 3 C 2.449651 1.449258 0.000000 4 C 2.831101 2.474155 1.436863 0.000000 5 C 2.425824 2.815649 2.481829 1.445478 0.000000 6 C 1.437130 2.433934 2.846946 2.447370 1.363369 7 H 4.056671 2.703592 2.158895 3.447565 4.630279 8 H 1.090360 2.141163 3.447999 3.920917 3.394155 9 H 2.139656 1.088820 2.179914 3.449922 3.904423 10 C 3.715765 2.475323 1.399742 2.465102 3.764310 11 C 4.224622 3.753744 2.451675 1.403395 2.479010 12 H 3.426031 3.905836 3.457005 2.179104 1.090290 13 H 2.175949 3.399231 3.933797 3.445039 2.143343 14 H 4.927218 4.215812 2.785919 2.188181 3.450683 15 S 4.782372 3.848329 2.858653 3.199921 4.330137 16 O 4.746192 4.100984 2.923545 2.536061 3.546226 17 O 6.001141 4.907578 3.924818 4.432400 5.678539 18 H 4.857651 4.617201 3.434137 2.169101 2.719295 19 H 4.599091 3.428507 2.171905 2.801669 4.225593 6 7 8 9 10 6 C 0.000000 7 H 4.869468 0.000000 8 H 2.174760 4.771094 0.000000 9 H 3.431415 2.457569 2.490706 0.000000 10 C 4.237372 1.083593 4.610276 2.685309 0.000000 11 C 3.719621 3.920951 5.313723 4.621294 2.839126 12 H 2.139770 5.575811 4.304454 4.994564 4.632961 13 H 1.087447 5.931260 2.467741 4.306669 5.323224 14 H 4.619133 3.708404 6.009516 4.920576 2.675443 15 S 4.992768 2.740633 5.675223 4.179544 2.247233 16 O 4.517257 3.686738 5.752036 4.758582 2.818987 17 O 6.343161 3.018307 6.847762 5.008312 2.875593 18 H 4.066061 4.984032 5.922413 5.558474 3.907177 19 H 4.931367 1.785522 5.545433 3.683306 1.086450 11 12 13 14 15 11 C 0.000000 12 H 2.692521 0.000000 13 H 4.615778 2.494307 0.000000 14 H 1.086820 3.714066 5.569036 0.000000 15 S 2.999162 4.939781 5.973409 3.002329 0.000000 16 O 1.907319 3.881869 5.421200 2.184959 1.493542 17 O 4.057404 6.284215 7.353184 3.712272 1.433917 18 H 1.086097 2.485932 4.785686 1.822293 3.704497 19 H 2.696221 4.937370 6.011672 2.125897 2.526928 16 17 18 19 16 O 0.000000 17 O 2.634684 0.000000 18 H 2.328735 4.764248 0.000000 19 H 2.877515 2.835768 3.734559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623003 0.7001779 0.5967526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5381407279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851980155437E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=7.74D-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=8.86D-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 -0.000995546 0.001632553 0.000042302 2 6 0.001323260 0.001102394 0.001653081 3 6 -0.002308151 0.001481110 -0.003213405 4 6 -0.001054357 -0.003862890 -0.003118378 5 6 0.002477602 -0.000269852 0.001657357 6 6 -0.000151698 -0.001613488 0.000546170 7 1 0.000307070 0.000203756 -0.000583127 8 1 0.000063363 -0.000006461 0.000008670 9 1 0.000040304 0.000075484 0.000046824 10 6 0.010458253 0.004221718 -0.010957546 11 6 0.017353590 -0.004864039 -0.014069089 12 1 0.000150147 -0.000053019 0.000064123 13 1 0.000044297 0.000086223 0.000062363 14 1 -0.000708130 0.000194619 0.000707038 15 16 -0.010981650 -0.007590109 0.011613670 16 8 -0.016335732 0.008539353 0.014790281 17 8 -0.000105092 0.001616982 0.001371947 18 1 0.001037530 -0.000400971 -0.001223669 19 1 -0.000615060 -0.000493364 0.000601388 ------------------------------------------------------------------- Cartesian Forces: Max 0.017353590 RMS 0.005487252 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 = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008378066 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07667 # 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 -2.770014 -1.130729 -0.431393 2 6 0 -1.607272 -1.548572 0.150669 3 6 0 -0.640095 -0.597146 0.648170 4 6 0 -0.933699 0.797080 0.515570 5 6 0 -2.164520 1.196506 -0.118449 6 6 0 -3.057834 0.266526 -0.571021 7 1 0 0.868233 -2.079932 1.095192 8 1 0 -3.502529 -1.847845 -0.802968 9 1 0 -1.382354 -2.608258 0.259213 10 6 0 0.639095 -1.021009 1.059236 11 6 0 0.084367 1.739544 0.791693 12 1 0 -2.364309 2.262889 -0.225150 13 1 0 -3.992597 0.560069 -1.042838 14 1 0 0.795473 1.595420 1.601976 15 16 0 1.910811 -0.180382 -0.559330 16 8 0 1.346787 1.214477 -0.474309 17 8 0 3.205316 -0.641032 -0.143951 18 1 0 -0.032483 2.775569 0.484389 19 1 0 1.173168 -0.490658 1.843290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365781 0.000000 3 C 2.446777 1.445043 0.000000 4 C 2.825816 2.467577 1.430961 0.000000 5 C 2.424990 2.813966 2.475633 1.440986 0.000000 6 C 1.433408 2.433012 2.842150 2.444200 1.366635 7 H 4.058114 2.702331 2.161837 3.443852 4.626615 8 H 1.090368 2.142659 3.444355 3.915745 3.395130 9 H 2.141408 1.088717 2.178718 3.444320 3.902646 10 C 3.722369 2.479915 1.408887 2.464691 3.763585 11 C 4.228699 3.752900 2.450625 1.414546 2.486110 12 H 3.424000 3.904047 3.451869 2.178051 1.090172 13 H 2.174253 3.400089 3.929112 3.441172 2.145090 14 H 4.927390 4.214755 2.788897 2.192638 3.446818 15 S 4.778038 3.840957 2.852871 3.194070 4.324179 16 O 4.738130 4.092860 2.913698 2.520852 3.529339 17 O 6.002249 4.906265 3.926395 4.431093 5.675592 18 H 4.857149 4.614058 3.430921 2.174301 2.720742 19 H 4.597016 3.422717 2.174299 2.803569 4.223163 6 7 8 9 10 6 C 0.000000 7 H 4.867868 0.000000 8 H 2.173044 4.770790 0.000000 9 H 3.429418 2.458279 2.490301 0.000000 10 C 4.240609 1.084027 4.615681 2.691775 0.000000 11 C 3.728297 3.910876 5.317719 4.619328 2.828419 12 H 2.141511 5.572497 4.304365 4.992687 4.631854 13 H 1.087456 5.930299 2.468959 4.306624 5.326452 14 H 4.619074 3.710840 6.009381 4.921062 2.676700 15 S 4.988717 2.726298 5.669572 4.172474 2.223437 16 O 4.506511 3.680418 5.744710 4.753901 2.801783 17 O 6.342957 3.011290 6.847328 5.007918 2.859639 18 H 4.069635 4.975968 5.922370 5.555039 3.898137 19 H 4.929868 1.782814 5.541370 3.677529 1.086852 11 12 13 14 15 11 C 0.000000 12 H 2.702568 0.000000 13 H 4.623668 2.493899 0.000000 14 H 1.087659 3.710542 5.567100 0.000000 15 S 2.974437 4.935373 5.969278 3.011427 0.000000 16 O 1.863373 3.864386 5.409297 2.181748 1.506978 17 O 4.035207 6.281726 7.352591 3.722543 1.435438 18 H 1.086940 2.490722 4.787835 1.824079 3.688277 19 H 2.695393 4.937024 6.009899 2.133684 2.532384 16 17 18 19 16 O 0.000000 17 O 2.646919 0.000000 18 H 2.293141 4.748823 0.000000 19 H 2.882515 2.846290 3.737439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731599 0.7021356 0.5976686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7852252621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120217994446E-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=6.32D-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=8.31D-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=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-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 -0.001482625 0.002270802 0.000004826 2 6 0.001828821 0.001482353 0.002335256 3 6 -0.003211858 0.001655874 -0.004484092 4 6 -0.001581428 -0.004977519 -0.004375817 5 6 0.003291198 -0.000306156 0.002438621 6 6 -0.000269348 -0.002359795 0.000734386 7 1 0.000398712 0.000268850 -0.000759667 8 1 0.000094867 -0.000016752 -0.000003545 9 1 0.000051815 0.000097611 0.000047973 10 6 0.014192734 0.005781627 -0.014612409 11 6 0.024042666 -0.006764696 -0.019454889 12 1 0.000195873 -0.000071565 0.000079368 13 1 0.000068871 0.000119226 0.000061123 14 1 -0.000991059 0.000325132 0.000980059 15 16 -0.014527701 -0.011172016 0.015410180 16 8 -0.022631790 0.012878855 0.020321331 17 8 0.000088743 0.001983324 0.001934582 18 1 0.001308854 -0.000512807 -0.001525364 19 1 -0.000867346 -0.000682347 0.000868078 ------------------------------------------------------------------- Cartesian Forces: Max 0.024042666 RMS 0.007554425 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 = 0.000001686 at pt 25 Maximum DWI gradient std dev = 0.005516204 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.34589 # 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 -2.771209 -1.128928 -0.431395 2 6 0 -1.605836 -1.547429 0.152523 3 6 0 -0.642653 -0.595914 0.644592 4 6 0 -0.934984 0.793200 0.512071 5 6 0 -2.161962 1.196292 -0.116477 6 6 0 -3.058062 0.264625 -0.570440 7 1 0 0.871923 -2.077446 1.088193 8 1 0 -3.501651 -1.848071 -0.803067 9 1 0 -1.381919 -2.607390 0.259598 10 6 0 0.650197 -1.016522 1.047834 11 6 0 0.103303 1.734230 0.776235 12 1 0 -2.362559 2.262266 -0.224451 13 1 0 -3.991889 0.561185 -1.042332 14 1 0 0.787171 1.598471 1.612319 15 16 0 1.906568 -0.183773 -0.554832 16 8 0 1.333383 1.222364 -0.462294 17 8 0 3.205421 -0.639903 -0.142793 18 1 0 -0.020661 2.770952 0.470608 19 1 0 1.165372 -0.496698 1.852119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369013 0.000000 3 C 2.443892 1.440568 0.000000 4 C 2.820714 2.461273 1.425713 0.000000 5 C 2.424253 2.812409 2.469723 1.436326 0.000000 6 C 1.429548 2.432113 2.837434 2.441041 1.370066 7 H 4.059710 2.701053 2.164638 3.440558 4.623100 8 H 1.090345 2.144214 3.440565 3.910714 3.396221 9 H 2.143233 1.088632 2.177331 3.439114 3.901012 10 C 3.729178 2.484579 1.418088 2.464738 3.763031 11 C 4.233068 3.752261 2.450174 1.425959 2.493540 12 H 3.421990 3.902373 3.447101 2.176830 1.090045 13 H 2.172507 3.401056 3.924536 3.437248 2.146905 14 H 4.927225 4.213571 2.792171 2.196549 3.442074 15 S 4.773903 3.833653 2.847280 3.188600 4.318526 16 O 4.730455 4.085189 2.904488 2.505804 3.512507 17 O 6.003545 4.904999 3.928051 4.430077 5.672839 18 H 4.856768 4.611115 3.428255 2.179268 2.722020 19 H 4.594651 3.416469 2.176446 2.805541 4.220514 6 7 8 9 10 6 C 0.000000 7 H 4.866328 0.000000 8 H 2.171260 4.770496 0.000000 9 H 3.427373 2.459108 2.489797 0.000000 10 C 4.243976 1.084598 4.621163 2.698457 0.000000 11 C 3.737313 3.900894 5.321915 4.617625 2.817711 12 H 2.143362 5.569382 4.304323 4.990942 4.630967 13 H 1.087503 5.929434 2.470242 4.306603 5.329814 14 H 4.618377 3.714063 6.008889 4.921796 2.678730 15 S 4.984863 2.712199 5.663951 4.165496 2.200109 16 O 4.495971 3.675011 5.737705 4.749843 2.785649 17 O 6.342892 3.004509 6.846930 5.007655 2.844048 18 H 4.073237 4.968409 5.922408 5.551946 3.889499 19 H 4.928062 1.780017 5.536906 3.671489 1.087427 11 12 13 14 15 11 C 0.000000 12 H 2.713056 0.000000 13 H 4.631827 2.493456 0.000000 14 H 1.088642 3.706096 5.564401 0.000000 15 S 2.949955 4.931298 5.965267 3.020925 0.000000 16 O 1.819081 3.846811 5.397418 2.178032 1.521291 17 O 4.013011 6.279463 7.352079 3.733453 1.436959 18 H 1.087919 2.495267 4.789855 1.825050 3.673709 19 H 2.694913 4.936631 6.007854 2.142493 2.537855 16 17 18 19 16 O 0.000000 17 O 2.659821 0.000000 18 H 2.258731 4.734744 0.000000 19 H 2.887891 2.856919 3.740693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0834957 0.7040253 0.5985115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0228989389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165963173295E-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=6.29D-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=6.70D-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=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-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 -0.001953715 0.002807226 -0.000002336 2 6 0.002265149 0.001761601 0.002964400 3 6 -0.003787713 0.001473914 -0.005698816 4 6 -0.001887030 -0.005606401 -0.005633000 5 6 0.003966857 -0.000282334 0.003187416 6 6 -0.000382177 -0.003021574 0.000945093 7 1 0.000503664 0.000327971 -0.000948275 8 1 0.000124105 -0.000029124 -0.000015928 9 1 0.000054282 0.000109979 0.000045522 10 6 0.017417440 0.007164700 -0.017833381 11 6 0.030121262 -0.008637602 -0.024480802 12 1 0.000233468 -0.000083822 0.000091544 13 1 0.000095251 0.000151604 0.000055840 14 1 -0.001256559 0.000468465 0.001143780 15 16 -0.017853992 -0.014735835 0.018931226 16 8 -0.028356986 0.017207177 0.025464235 17 8 0.000261809 0.002377466 0.002475288 18 1 0.001518395 -0.000601106 -0.001742153 19 1 -0.001083509 -0.000852305 0.001050345 ------------------------------------------------------------------- Cartesian Forces: Max 0.030121262 RMS 0.009461384 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 = 0.000004943 at pt 27 Maximum DWI gradient std dev = 0.004459741 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61513 # 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 -2.772463 -1.127164 -0.431387 2 6 0 -1.604414 -1.546355 0.154401 3 6 0 -0.644986 -0.595100 0.640945 4 6 0 -0.936139 0.789771 0.508447 5 6 0 -2.159488 1.196147 -0.114429 6 6 0 -3.058313 0.262704 -0.569826 7 1 0 0.875780 -2.075005 1.081011 8 1 0 -3.500738 -1.848339 -0.803221 9 1 0 -1.381578 -2.606631 0.259900 10 6 0 0.661088 -1.012067 1.036657 11 6 0 0.122270 1.728763 0.760671 12 1 0 -2.360881 2.261693 -0.223790 13 1 0 -3.991131 0.562328 -1.041951 14 1 0 0.778477 1.602021 1.621484 15 16 0 1.902345 -0.187335 -0.550364 16 8 0 1.319972 1.230714 -0.450223 17 8 0 3.205562 -0.638776 -0.141607 18 1 0 -0.009622 2.766578 0.457978 19 1 0 1.157580 -0.502804 1.860254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372300 0.000000 3 C 2.441136 1.436006 0.000000 4 C 2.816029 2.455489 1.421335 0.000000 5 C 2.423629 2.810996 2.464320 1.431678 0.000000 6 C 1.425696 2.431259 2.833009 2.438052 1.373532 7 H 4.061455 2.699895 2.167142 3.437706 4.619780 8 H 1.090293 2.145759 3.436793 3.906056 3.397394 9 H 2.145054 1.088563 2.175780 3.434492 3.899537 10 C 3.735996 2.489244 1.426982 2.465108 3.762560 11 C 4.237547 3.751719 2.450175 1.437203 2.501180 12 H 3.420066 3.900834 3.442866 2.175457 1.089911 13 H 2.170789 3.402091 3.920264 3.433431 2.148707 14 H 4.926653 4.212217 2.795540 2.199661 3.436535 15 S 4.769828 3.826354 2.841546 3.183207 4.313068 16 O 4.723131 4.077955 2.895739 2.490686 3.495797 17 O 6.004938 4.903793 3.929506 4.429109 5.670225 18 H 4.856490 4.608352 3.426083 2.183746 2.723202 19 H 4.592024 3.409918 2.178183 2.807453 4.217672 6 7 8 9 10 6 C 0.000000 7 H 4.864898 0.000000 8 H 2.169497 4.770284 0.000000 9 H 3.425342 2.460185 2.489191 0.000000 10 C 4.247325 1.085310 4.626586 2.705267 0.000000 11 C 3.746420 3.890893 5.326125 4.616056 2.806892 12 H 2.145253 5.566456 4.304345 4.989345 4.630176 13 H 1.087579 5.928686 2.471598 4.306609 5.333149 14 H 4.616987 3.717809 6.007984 4.922652 2.681279 15 S 4.981068 2.697873 5.658283 4.158565 2.177048 16 O 4.485614 3.670117 5.731006 4.746352 2.770380 17 O 6.342883 2.997572 6.846550 5.007546 2.828782 18 H 4.076798 4.961152 5.922498 5.549132 3.881092 19 H 4.925957 1.777202 5.532133 3.665316 1.088194 11 12 13 14 15 11 C 0.000000 12 H 2.723824 0.000000 13 H 4.640053 2.492980 0.000000 14 H 1.089803 3.700780 5.560937 0.000000 15 S 2.925562 4.927421 5.961268 3.030149 0.000000 16 O 1.774488 3.829212 5.385601 2.173259 1.536246 17 O 3.990744 6.277321 7.351576 3.744383 1.438491 18 H 1.089072 2.499627 4.791756 1.825114 3.660324 19 H 2.694595 4.936117 6.005542 2.151981 2.542691 16 17 18 19 16 O 0.000000 17 O 2.673142 0.000000 18 H 2.225203 4.721583 0.000000 19 H 2.893054 2.867084 3.744009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934848 0.7058883 0.5993053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2586335439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220769107275E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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=5.03D-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=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-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=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 -0.002317541 0.003132552 0.000055780 2 6 0.002538488 0.001881696 0.003436072 3 6 -0.003812340 0.000963425 -0.006717688 4 6 -0.001771692 -0.005620335 -0.006750466 5 6 0.004398441 -0.000211029 0.003781836 6 6 -0.000460201 -0.003449510 0.001179974 7 1 0.000621599 0.000377826 -0.001143549 8 1 0.000145705 -0.000041476 -0.000023679 9 1 0.000045166 0.000110035 0.000043670 10 6 0.019687095 0.008217121 -0.020340273 11 6 0.034679701 -0.010296876 -0.028513481 12 1 0.000258668 -0.000087501 0.000103064 13 1 0.000119497 0.000180102 0.000051786 14 1 -0.001451149 0.000593925 0.001152238 15 16 -0.020775412 -0.017787176 0.021942332 16 8 -0.032669033 0.020836653 0.029567626 17 8 0.000334967 0.002832822 0.002932680 18 1 0.001646588 -0.000658569 -0.001859563 19 1 -0.001218548 -0.000973684 0.001101643 ------------------------------------------------------------------- Cartesian Forces: Max 0.034679701 RMS 0.010965291 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 = 0.000006886 at pt 28 Maximum DWI gradient std dev = 0.003720360 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88436 # 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 -2.773739 -1.125478 -0.431330 2 6 0 -1.603043 -1.545373 0.156280 3 6 0 -0.646934 -0.594707 0.637210 4 6 0 -0.936994 0.786851 0.504672 5 6 0 -2.157115 1.196065 -0.112337 6 6 0 -3.058565 0.260834 -0.569148 7 1 0 0.879994 -2.072553 1.073363 8 1 0 -3.499814 -1.848644 -0.803382 9 1 0 -1.381362 -2.605992 0.260171 10 6 0 0.671743 -1.007626 1.025549 11 6 0 0.141141 1.723089 0.744974 12 1 0 -2.359259 2.261183 -0.223120 13 1 0 -3.990326 0.563513 -1.041626 14 1 0 0.769672 1.605904 1.629189 15 16 0 1.898037 -0.191052 -0.545832 16 8 0 1.306628 1.239408 -0.438073 17 8 0 3.205689 -0.637572 -0.140388 18 1 0 0.000788 2.762384 0.446263 19 1 0 1.150037 -0.508869 1.867394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375546 0.000000 3 C 2.438605 1.431504 0.000000 4 C 2.811892 2.450361 1.417887 0.000000 5 C 2.423127 2.809739 2.459539 1.427183 0.000000 6 C 1.421964 2.430468 2.828995 2.435334 1.376933 7 H 4.063351 2.698969 2.169278 3.435265 4.616685 8 H 1.090218 2.147246 3.433160 3.901908 3.398623 9 H 2.146814 1.088507 2.174123 3.430543 3.898229 10 C 3.742691 2.493883 1.435347 2.465664 3.762111 11 C 4.241999 3.751211 2.450481 1.447986 2.508928 12 H 3.418277 3.899445 3.439234 2.173977 1.089776 13 H 2.169156 3.403160 3.916405 3.429833 2.150433 14 H 4.925643 4.210676 2.798837 2.201840 3.430301 15 S 4.765685 3.818993 2.835384 3.177617 4.307699 16 O 4.716156 4.071172 2.887320 2.475361 3.479296 17 O 6.006351 4.902654 3.930547 4.427968 5.667687 18 H 4.856299 4.605772 3.424334 2.187596 2.724323 19 H 4.589156 3.403189 2.179409 2.809199 4.214663 6 7 8 9 10 6 C 0.000000 7 H 4.863619 0.000000 8 H 2.167825 4.770223 0.000000 9 H 3.423372 2.461619 2.488485 0.000000 10 C 4.250559 1.086151 4.631867 2.712161 0.000000 11 C 3.755427 3.880805 5.330220 4.614542 2.795902 12 H 2.147128 5.563712 4.304445 4.987909 4.629391 13 H 1.087671 5.928072 2.473027 4.306638 5.336345 14 H 4.614900 3.721850 6.006648 4.923538 2.684123 15 S 4.977213 2.682956 5.652499 4.151631 2.154026 16 O 4.475455 3.665453 5.724631 4.743410 2.755800 17 O 6.342858 2.990187 6.846169 5.007610 2.813757 18 H 4.080252 4.954077 5.922618 5.546569 3.872820 19 H 4.923567 1.774406 5.527129 3.659108 1.089140 11 12 13 14 15 11 C 0.000000 12 H 2.734731 0.000000 13 H 4.648180 2.492471 0.000000 14 H 1.091156 3.694679 5.556745 0.000000 15 S 2.901172 4.923633 5.957181 3.038581 0.000000 16 O 1.729713 3.811686 5.373902 2.167075 1.551642 17 O 3.968380 6.275211 7.351018 3.754833 1.440041 18 H 1.090440 2.503817 4.793520 1.824265 3.647820 19 H 2.694315 4.935442 6.002977 2.161871 2.546404 16 17 18 19 16 O 0.000000 17 O 2.686653 0.000000 18 H 2.192424 4.709060 0.000000 19 H 2.897615 2.876362 3.747196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032813 0.7077588 0.6000704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4982900848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= 0.000019 -0.000034 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281944339234E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-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=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-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 -0.002527179 0.003214337 0.000193481 2 6 0.002618132 0.001830475 0.003701930 3 6 -0.003276207 0.000275195 -0.007492190 4 6 -0.001208120 -0.005127957 -0.007651362 5 6 0.004564009 -0.000113650 0.004160719 6 6 -0.000488714 -0.003584124 0.001435826 7 1 0.000744495 0.000414746 -0.001331403 8 1 0.000156414 -0.000051635 -0.000023519 9 1 0.000025138 0.000098470 0.000046228 10 6 0.020876079 0.008869075 -0.022046114 11 6 0.037210756 -0.011538727 -0.031122626 12 1 0.000270193 -0.000083092 0.000116687 13 1 0.000138489 0.000202424 0.000053309 14 1 -0.001545412 0.000680214 0.001015423 15 16 -0.023193756 -0.020065096 0.024332939 16 8 -0.035055689 0.023333551 0.032188010 17 8 0.000263778 0.003361187 0.003277780 18 1 0.001683165 -0.000679909 -0.001877980 19 1 -0.001255569 -0.001035486 0.001022860 ------------------------------------------------------------------- Cartesian Forces: Max 0.037210756 RMS 0.011932111 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 = 0.000007633 at pt 19 Maximum DWI gradient std dev = 0.003119675 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15360 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775015 -1.123894 -0.431188 2 6 0 -1.601746 -1.544504 0.158144 3 6 0 -0.648393 -0.594699 0.633339 4 6 0 -0.937427 0.784423 0.500699 5 6 0 -2.154840 1.196036 -0.110219 6 6 0 -3.058806 0.259064 -0.568373 7 1 0 0.884712 -2.070055 1.065041 8 1 0 -3.498905 -1.848978 -0.803503 9 1 0 -1.381298 -2.605483 0.260465 10 6 0 0.682196 -1.003183 1.014347 11 6 0 0.159787 1.717216 0.729170 12 1 0 -2.357684 2.260739 -0.222391 13 1 0 -3.989476 0.564751 -1.041288 14 1 0 0.760979 1.609989 1.635293 15 16 0 1.893546 -0.194928 -0.541141 16 8 0 1.293455 1.248355 -0.425868 17 8 0 3.205754 -0.636219 -0.139122 18 1 0 0.010620 2.758361 0.435314 19 1 0 1.142912 -0.514843 1.873355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378690 0.000000 3 C 2.436347 1.427172 0.000000 4 C 2.808348 2.445928 1.415313 0.000000 5 C 2.422750 2.808646 2.455401 1.422934 0.000000 6 C 1.418425 2.429754 2.825440 2.432933 1.380209 7 H 4.065406 2.698358 2.171049 3.433179 4.613834 8 H 1.090128 2.148647 3.429744 3.898322 3.399892 9 H 2.148473 1.088459 2.172426 3.427272 3.897092 10 C 3.749194 2.498500 1.443085 2.466283 3.761647 11 C 4.246340 3.750717 2.450977 1.458143 2.516684 12 H 3.416652 3.898221 3.436201 2.172441 1.089642 13 H 2.167639 3.404240 3.912995 3.426512 2.152046 14 H 4.924198 4.208950 2.801945 2.203054 3.423473 15 S 4.761358 3.811485 2.828547 3.171588 4.302314 16 O 4.709569 4.064888 2.879157 2.459795 3.463107 17 O 6.007722 4.901571 3.931014 4.426460 5.665153 18 H 4.856182 4.603389 3.422942 2.190777 2.725378 19 H 4.586068 3.396365 2.180090 2.810710 4.211513 6 7 8 9 10 6 C 0.000000 7 H 4.862527 0.000000 8 H 2.166290 4.770369 0.000000 9 H 3.421496 2.463499 2.487687 0.000000 10 C 4.253629 1.087106 4.636977 2.719138 0.000000 11 C 3.764195 3.870626 5.334121 4.613063 2.784746 12 H 2.148948 5.561150 4.304631 4.986642 4.628562 13 H 1.087769 5.927607 2.474528 4.306685 5.339342 14 H 4.612147 3.726020 6.004897 4.924400 2.687090 15 S 4.973191 2.667146 5.646524 4.144629 2.130772 16 O 4.465554 3.660837 5.718635 4.741036 2.741766 17 O 6.342751 2.982135 6.845774 5.007865 2.798839 18 H 4.083534 4.947141 5.922753 5.544261 3.864649 19 H 4.920915 1.771645 5.521952 3.652921 1.090243 11 12 13 14 15 11 C 0.000000 12 H 2.745641 0.000000 13 H 4.656080 2.491930 0.000000 14 H 1.092698 3.687889 5.551886 0.000000 15 S 2.876787 4.919844 5.952916 3.045866 0.000000 16 O 1.684976 3.794356 5.362408 2.159326 1.567311 17 O 3.945947 6.273049 7.350345 3.764429 1.441613 18 H 1.092056 2.507802 4.795107 1.822566 3.636041 19 H 2.694027 4.934590 6.000173 2.171971 2.548644 16 17 18 19 16 O 0.000000 17 O 2.700136 0.000000 18 H 2.160420 4.697024 0.000000 19 H 2.901371 2.884460 3.750188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130104 0.7096650 0.6008228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7460681275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346344619733E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-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=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-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=5.38D-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 -0.002577496 0.003079663 0.000407602 2 6 0.002526833 0.001631007 0.003762534 3 6 -0.002312040 -0.000421062 -0.008043249 4 6 -0.000304836 -0.004348303 -0.008315137 5 6 0.004502148 -0.000010788 0.004317085 6 6 -0.000466726 -0.003442618 0.001705868 7 1 0.000859850 0.000435351 -0.001495159 8 1 0.000155090 -0.000057793 -0.000013681 9 1 -0.000002945 0.000077990 0.000055728 10 6 0.021079278 0.009110086 -0.022981637 11 6 0.037537631 -0.012160027 -0.032051080 12 1 0.000268921 -0.000072670 0.000134588 13 1 0.000150293 0.000217296 0.000063099 14 1 -0.001535596 0.000718731 0.000779821 15 16 -0.025060562 -0.021519647 0.026059130 16 8 -0.035285043 0.024510662 0.033064750 17 8 0.000040570 0.003954962 0.003511411 18 1 0.001625695 -0.000660786 -0.001805813 19 1 -0.001201066 -0.001042053 0.000844140 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537631 RMS 0.012315399 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 = 0.000007773 at pt 29 Maximum DWI gradient std dev = 0.002780107 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42283 # 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 -2.776279 -1.122424 -0.430923 2 6 0 -1.600529 -1.543762 0.159991 3 6 0 -0.649293 -0.595024 0.629244 4 6 0 -0.937353 0.782427 0.496458 5 6 0 -2.152645 1.196056 -0.108076 6 6 0 -3.059023 0.257425 -0.567462 7 1 0 0.890059 -2.067490 1.055850 8 1 0 -3.498036 -1.849330 -0.803534 9 1 0 -1.381413 -2.605113 0.260840 10 6 0 0.692533 -0.998715 1.002860 11 6 0 0.178053 1.711212 0.713346 12 1 0 -2.356146 2.260367 -0.221538 13 1 0 -3.988585 0.566055 -1.040866 14 1 0 0.752555 1.614181 1.639775 15 16 0 1.888760 -0.199003 -0.536194 16 8 0 1.280603 1.257490 -0.413676 17 8 0 3.205709 -0.634635 -0.137788 18 1 0 0.019847 2.754550 0.425044 19 1 0 1.136324 -0.520732 1.878027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381700 0.000000 3 C 2.434374 1.423078 0.000000 4 C 2.805377 2.442164 1.413500 0.000000 5 C 2.422499 2.807721 2.451873 1.418973 0.000000 6 C 1.415121 2.429128 2.822334 2.430850 1.383324 7 H 4.067638 2.698126 2.172499 3.431382 4.611237 8 H 1.090029 2.149950 3.426583 3.895282 3.401193 9 H 2.150013 1.088416 2.170755 3.424636 3.896125 10 C 3.755489 2.503125 1.450190 2.466868 3.761148 11 C 4.250521 3.750255 2.451592 1.467588 2.524336 12 H 3.415205 3.897168 3.433721 2.170898 1.089515 13 H 2.166258 3.405319 3.910019 3.423478 2.153527 14 H 4.922344 4.207062 2.804807 2.203356 3.416138 15 S 4.756719 3.803707 2.820778 3.164883 4.296792 16 O 4.703465 4.059191 2.871235 2.444046 3.447370 17 O 6.008997 4.900521 3.930769 4.424398 5.662532 18 H 4.856123 4.601235 3.421856 2.193309 2.726324 19 H 4.582766 3.389484 2.180231 2.811956 4.208240 6 7 8 9 10 6 C 0.000000 7 H 4.861647 0.000000 8 H 2.164920 4.770773 0.000000 9 H 3.419734 2.465900 2.486804 0.000000 10 C 4.256520 1.088166 4.641925 2.726235 0.000000 11 C 3.772615 3.860422 5.337791 4.611655 2.773484 12 H 2.150692 5.558769 4.304908 4.985548 4.627657 13 H 1.087865 5.927305 2.476095 4.306750 5.342115 14 H 4.608775 3.730225 6.002765 4.925213 2.690073 15 S 4.968888 2.650142 5.640267 4.137470 2.106937 16 O 4.456022 3.656163 5.713118 4.739305 2.728161 17 O 6.342496 2.973227 6.845356 5.008330 2.783825 18 H 4.086581 4.940371 5.922889 5.542246 3.856602 19 H 4.918015 1.768921 5.516632 3.646771 1.091484 11 12 13 14 15 11 C 0.000000 12 H 2.756401 0.000000 13 H 4.663639 2.491355 0.000000 14 H 1.094412 3.680498 5.546424 0.000000 15 S 2.852506 4.915967 5.948377 3.051792 0.000000 16 O 1.640627 3.777384 5.351243 2.150052 1.583110 17 O 3.923535 6.270748 7.349495 3.772912 1.443211 18 H 1.093939 2.511500 4.796450 1.820130 3.624954 19 H 2.693760 4.933562 5.997144 2.182177 2.549143 16 17 18 19 16 O 0.000000 17 O 2.713353 0.000000 18 H 2.129353 4.685411 0.000000 19 H 2.904272 2.891166 3.753020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227745 0.7116332 0.6015758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0048383611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410735750746E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=9.20D-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=6.61D-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=5.00D-08 Max=4.61D-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 -0.002485310 0.002781251 0.000687061 2 6 0.002311475 0.001322335 0.003641969 3 6 -0.001093293 -0.001001046 -0.008419272 4 6 0.000772615 -0.003493013 -0.008747024 5 6 0.004270721 0.000080746 0.004270564 6 6 -0.000400398 -0.003080016 0.001981688 7 1 0.000954205 0.000436384 -0.001619662 8 1 0.000141791 -0.000058710 0.000006853 9 1 -0.000035285 0.000051901 0.000073482 10 6 0.020466661 0.008955988 -0.023210576 11 6 0.035657367 -0.011979804 -0.031145520 12 1 0.000256574 -0.000058607 0.000158206 13 1 0.000153848 0.000224097 0.000082586 14 1 -0.001435337 0.000710463 0.000504115 15 16 -0.026337915 -0.022216373 0.027083650 16 8 -0.033284050 0.024332493 0.032049452 17 8 -0.000317706 0.004596149 0.003652390 18 1 0.001477570 -0.000598757 -0.001654037 19 1 -0.001073534 -0.001005484 0.000604075 ------------------------------------------------------------------- Cartesian Forces: Max 0.035657367 RMS 0.012115659 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= -0.0011058913 Current lowest Hessian eigenvalue = 0.0002119151 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007734 at pt 29 Maximum DWI gradient std dev = 0.002569610 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69206 # 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 -2.777527 -1.121066 -0.430484 2 6 0 -1.599386 -1.543163 0.161827 3 6 0 -0.649561 -0.595633 0.624781 4 6 0 -0.936695 0.780776 0.491835 5 6 0 -2.150495 1.196119 -0.105899 6 6 0 -3.059206 0.255938 -0.566359 7 1 0 0.896168 -2.064851 1.045562 8 1 0 -3.497240 -1.849684 -0.803400 9 1 0 -1.381735 -2.604895 0.261372 10 6 0 0.702897 -0.994195 0.990836 11 6 0 0.195725 1.705222 0.697671 12 1 0 -2.354633 2.260065 -0.220472 13 1 0 -3.987658 0.567443 -1.040270 14 1 0 0.744491 1.618423 1.642717 15 16 0 1.883539 -0.203357 -0.530864 16 8 0 1.268304 1.266768 -0.401629 17 8 0 3.205500 -0.632713 -0.136343 18 1 0 0.028369 2.751038 0.415421 19 1 0 1.130352 -0.526607 1.881330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384563 0.000000 3 C 2.432674 1.419263 0.000000 4 C 2.802916 2.439007 1.412310 0.000000 5 C 2.422369 2.806967 2.448891 1.415311 0.000000 6 C 1.412071 2.428599 2.819641 2.429050 1.386261 7 H 4.070071 2.698321 2.173692 3.429809 4.608898 8 H 1.089925 2.151155 3.423685 3.892730 3.402521 9 H 2.151429 1.088374 2.169166 3.422564 3.895329 10 C 3.761595 2.507813 1.456706 2.467343 3.760604 11 C 4.254512 3.749875 2.452296 1.476261 2.531730 12 H 3.413941 3.896293 3.431725 2.169385 1.089395 13 H 2.165021 3.406396 3.907432 3.420706 2.154867 14 H 4.920119 4.205047 2.807422 2.202855 3.408363 15 S 4.751610 3.795479 2.811759 3.157237 4.290985 16 O 4.698013 4.054237 2.863609 2.428268 3.432292 17 O 6.010126 4.899465 3.929654 4.421576 5.659702 18 H 4.856109 4.599354 3.421056 2.195250 2.727085 19 H 4.579234 3.382536 2.179856 2.812939 4.204856 6 7 8 9 10 6 C 0.000000 7 H 4.861001 0.000000 8 H 2.163725 4.771477 0.000000 9 H 3.418101 2.468896 2.485849 0.000000 10 C 4.259238 1.089336 4.646751 2.733526 0.000000 11 C 3.780579 3.850338 5.341214 4.610407 2.762250 12 H 2.152345 5.556569 4.305276 4.984631 4.626659 13 H 1.087957 5.927177 2.477725 4.306836 5.344661 14 H 4.604834 3.734449 6.000295 4.925989 2.693038 15 S 4.964165 2.631574 5.633600 4.130016 2.082044 16 O 4.447050 3.651374 5.708248 4.738360 2.714884 17 O 6.342015 2.963264 6.844904 5.009032 2.768433 18 H 4.089320 4.933857 5.923013 5.540591 3.848748 19 H 4.914871 1.766224 5.511163 3.640622 1.092857 11 12 13 14 15 11 C 0.000000 12 H 2.766797 0.000000 13 H 4.670725 2.490745 0.000000 14 H 1.096262 3.672568 5.540416 0.000000 15 S 2.828548 4.911914 5.943448 3.056267 0.000000 16 O 1.597225 3.761001 5.340604 2.139485 1.598901 17 O 3.901316 6.268200 7.348400 3.780111 1.444845 18 H 1.096086 2.514779 4.797457 1.817115 3.614631 19 H 2.693629 4.932367 5.993890 2.192482 2.547639 16 17 18 19 16 O 0.000000 17 O 2.726011 0.000000 18 H 2.099540 4.674225 0.000000 19 H 2.906395 2.896292 3.755824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326607 0.7136933 0.6023414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2763809657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471973017728E-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=8.95D-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=7.27D-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 -0.002274084 0.002373850 0.001019470 2 6 0.002022809 0.000945700 0.003367834 3 6 0.000223351 -0.001400161 -0.008666911 4 6 0.001855957 -0.002712234 -0.008951907 5 6 0.003919667 0.000147681 0.004045324 6 6 -0.000299025 -0.002560284 0.002253424 7 1 0.001014268 0.000414616 -0.001691934 8 1 0.000116981 -0.000053626 0.000039205 9 1 -0.000067907 0.000023376 0.000099835 10 6 0.019189036 0.008423369 -0.022774661 11 6 0.031656003 -0.010864047 -0.028331199 12 1 0.000234800 -0.000042937 0.000188348 13 1 0.000148300 0.000222380 0.000112557 14 1 -0.001266994 0.000661951 0.000243735 15 16 -0.026970647 -0.022253548 0.027336104 16 8 -0.029074223 0.022845326 0.029078335 17 8 -0.000780328 0.005262360 0.003727849 18 1 0.001246882 -0.000493862 -0.001434111 19 1 -0.000894846 -0.000939909 0.000338703 ------------------------------------------------------------------- Cartesian Forces: Max 0.031656003 RMS 0.011361099 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 = 0.000007637 at pt 29 Maximum DWI gradient std dev = 0.002594772 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.96125 # 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 -2.778759 -1.119819 -0.429790 2 6 0 -1.598297 -1.542728 0.163664 3 6 0 -0.649091 -0.596488 0.619717 4 6 0 -0.935363 0.779365 0.486658 5 6 0 -2.148343 1.196217 -0.103663 6 6 0 -3.059342 0.254622 -0.564983 7 1 0 0.903204 -2.062152 1.033856 8 1 0 -3.496565 -1.850020 -0.802980 9 1 0 -1.382305 -2.604850 0.262173 10 6 0 0.713485 -0.989595 0.977938 11 6 0 0.212453 1.699498 0.682445 12 1 0 -2.353132 2.259838 -0.219058 13 1 0 -3.986704 0.568940 -1.039364 14 1 0 0.736816 1.622697 1.644294 15 16 0 1.877684 -0.208131 -0.524990 16 8 0 1.256936 1.276152 -0.389962 17 8 0 3.205052 -0.630289 -0.134716 18 1 0 0.035989 2.747977 0.406474 19 1 0 1.125068 -0.532614 1.883160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387275 0.000000 3 C 2.431219 1.415749 0.000000 4 C 2.800872 2.436375 1.411605 0.000000 5 C 2.422354 2.806391 2.446390 1.411937 0.000000 6 C 1.409287 2.428177 2.817306 2.427466 1.389005 7 H 4.072727 2.698989 2.174696 3.428407 4.606827 8 H 1.089821 2.152267 3.421040 3.890577 3.403866 9 H 2.152723 1.088330 2.167708 3.420974 3.894709 10 C 3.767549 2.512635 1.462692 2.467646 3.760012 11 C 4.258282 3.749664 2.453110 1.484069 2.538625 12 H 3.412865 3.895608 3.430146 2.167926 1.089287 13 H 2.163936 3.407478 3.905180 3.418143 2.156057 14 H 4.917568 4.202966 2.809854 2.201706 3.400203 15 S 4.745808 3.786534 2.801030 3.148304 4.284695 16 O 4.693516 4.050301 2.856426 2.412765 3.418228 17 O 6.011048 4.898340 3.927433 4.417722 5.656494 18 H 4.856129 4.597825 3.420564 2.196676 2.727546 19 H 4.575414 3.375457 2.178993 2.813696 4.201374 6 7 8 9 10 6 C 0.000000 7 H 4.860607 0.000000 8 H 2.162712 4.772519 0.000000 9 H 3.416609 2.472564 2.484837 0.000000 10 C 4.261796 1.090641 4.651508 2.741114 0.000000 11 C 3.787927 3.840656 5.344379 4.609479 2.751285 12 H 2.153901 5.554558 4.305733 4.983903 4.625555 13 H 1.088041 5.927233 2.479411 4.306952 5.346991 14 H 4.600364 3.738774 5.997535 4.926773 2.696042 15 S 4.958827 2.610939 5.626334 4.122065 2.055441 16 O 4.438965 3.646458 5.704323 4.738466 2.701869 17 O 6.341201 2.951999 6.844413 5.010016 2.752273 18 H 4.091653 4.927779 5.923115 5.539417 3.841226 19 H 4.911459 1.763527 5.505488 3.634376 1.094376 11 12 13 14 15 11 C 0.000000 12 H 2.776494 0.000000 13 H 4.677147 2.490099 0.000000 14 H 1.098183 3.664124 5.533901 0.000000 15 S 2.805342 4.907573 5.937968 3.059298 0.000000 16 O 1.555706 3.745589 5.330819 2.128101 1.614515 17 O 3.879602 6.265250 7.346965 3.785897 1.446526 18 H 1.098457 2.517433 4.797989 1.813729 3.605280 19 H 2.693864 4.931023 5.990391 2.202989 2.543797 16 17 18 19 16 O 0.000000 17 O 2.737668 0.000000 18 H 2.071543 4.663532 0.000000 19 H 2.907938 2.899603 3.758853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427363 0.7158830 0.6031313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5611128912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= 0.000043 -0.000013 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527163735254E-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=8.53D-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=2.95D-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=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-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 -0.001966980 0.001905473 0.001393323 2 6 0.001707650 0.000539288 0.002960500 3 6 0.001508075 -0.001600249 -0.008815890 4 6 0.002796594 -0.002087217 -0.008918648 5 6 0.003480947 0.000180019 0.003659278 6 6 -0.000175023 -0.001945903 0.002508010 7 1 0.001026141 0.000366104 -0.001699354 8 1 0.000080976 -0.000042308 0.000085213 9 1 -0.000096807 -0.000004743 0.000134114 10 6 0.017337608 0.007511971 -0.021660461 11 6 0.025744596 -0.008768810 -0.023672684 12 1 0.000204633 -0.000027264 0.000225024 13 1 0.000132401 0.000211412 0.000153579 14 1 -0.001056084 0.000582759 0.000043301 15 16 -0.026863155 -0.021707279 0.026684028 16 8 -0.022815053 0.020169797 0.024232234 17 8 -0.001307484 0.005927373 0.003768227 18 1 0.000948008 -0.000351410 -0.001158721 19 1 -0.000687044 -0.000859014 0.000078926 ------------------------------------------------------------------- Cartesian Forces: Max 0.026863155 RMS 0.010119811 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 = 0.000007338 at pt 29 Maximum DWI gradient std dev = 0.002956212 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 3.23036 # 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 -2.779974 -1.118678 -0.428706 2 6 0 -1.597227 -1.542493 0.165507 3 6 0 -0.647697 -0.597573 0.613679 4 6 0 -0.933227 0.778080 0.480672 5 6 0 -2.146137 1.196340 -0.101346 6 6 0 -3.059415 0.253506 -0.563197 7 1 0 0.911341 -2.059469 1.020302 8 1 0 -3.496108 -1.850297 -0.802042 9 1 0 -1.383181 -2.605016 0.263423 10 6 0 0.724515 -0.984929 0.963743 11 6 0 0.227616 1.694480 0.668217 12 1 0 -2.351640 2.259692 -0.217070 13 1 0 -3.985760 0.570575 -1.037915 14 1 0 0.729513 1.627021 1.644777 15 16 0 1.870919 -0.213548 -0.518369 16 8 0 1.247177 1.285588 -0.379092 17 8 0 3.204249 -0.627098 -0.132778 18 1 0 0.042345 2.745623 0.398346 19 1 0 1.120573 -0.539012 1.883338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389820 0.000000 3 C 2.429963 1.412564 0.000000 4 C 2.799131 2.434190 1.411255 0.000000 5 C 2.422441 2.806014 2.444321 1.408842 0.000000 6 C 1.406793 2.427883 2.815272 2.426008 1.391517 7 H 4.075601 2.700158 2.175565 3.427144 4.605058 8 H 1.089722 2.153287 3.418629 3.888711 3.405201 9 H 2.153897 1.088282 2.166435 3.419794 3.894286 10 C 3.773360 2.517646 1.468181 2.467725 3.759387 11 C 4.261772 3.749768 2.454110 1.490812 2.544617 12 H 3.411986 3.895140 3.428925 2.166544 1.089193 13 H 2.163014 3.408572 3.903203 3.415716 2.157071 14 H 4.914743 4.200925 2.812239 2.200124 3.391724 15 S 4.738998 3.776482 2.787909 3.137618 4.277667 16 O 4.690512 4.047871 2.849989 2.398108 3.405831 17 O 6.011668 4.897050 3.923718 4.412432 5.652658 18 H 4.856164 4.596776 3.420452 2.197668 2.727531 19 H 4.571196 3.368138 2.177669 2.814303 4.197834 6 7 8 9 10 6 C 0.000000 7 H 4.860476 0.000000 8 H 2.161882 4.773919 0.000000 9 H 3.415290 2.476958 2.483803 0.000000 10 C 4.264199 1.092125 4.656234 2.749092 0.000000 11 C 3.794385 3.831916 5.347263 4.609142 2.741073 12 H 2.155350 5.552773 4.306276 4.983389 4.624350 13 H 1.088119 5.927477 2.481132 4.307118 5.349103 14 H 4.595396 3.743426 5.994542 4.927652 2.699281 15 S 4.952610 2.587609 5.618220 4.113330 2.026309 16 O 4.432360 3.641496 5.701878 4.740085 2.689169 17 O 6.339891 2.939168 6.843896 5.011352 2.734865 18 H 4.093425 4.922488 5.923180 5.538923 3.834325 19 H 4.907741 1.760795 5.499498 3.627848 1.096066 11 12 13 14 15 11 C 0.000000 12 H 2.784916 0.000000 13 H 4.682583 2.489428 0.000000 14 H 1.100055 3.655167 5.526908 0.000000 15 S 2.783703 4.902825 5.931733 3.060997 0.000000 16 O 1.517746 3.731837 5.322491 2.116743 1.629681 17 O 3.858972 6.261674 7.345061 3.790129 1.448266 18 H 1.100935 2.519132 4.797844 1.810265 3.597325 19 H 2.694880 4.929576 5.986613 2.213942 2.537153 16 17 18 19 16 O 0.000000 17 O 2.747575 0.000000 18 H 2.046395 4.653491 0.000000 19 H 2.909258 2.900722 3.762526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530070 0.7182490 0.6039554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8565173649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574010201245E-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 -0.001589805 0.001419070 0.001794452 2 6 0.001410468 0.000140022 0.002430710 3 6 0.002636659 -0.001612443 -0.008867068 4 6 0.003470288 -0.001636670 -0.008615019 5 6 0.002971967 0.000172191 0.003124797 6 6 -0.000047883 -0.001302868 0.002725378 7 1 0.000973692 0.000285525 -0.001627090 8 1 0.000033935 -0.000025347 0.000147583 9 1 -0.000117551 -0.000029683 0.000173688 10 6 0.014938142 0.006195028 -0.019780021 11 6 0.018453990 -0.005841157 -0.017569335 12 1 0.000166466 -0.000012944 0.000266417 13 1 0.000104116 0.000189855 0.000205880 14 1 -0.000829203 0.000485062 -0.000069014 15 16 -0.025859088 -0.020592291 0.024909390 16 8 -0.015004828 0.016573248 0.017936907 17 8 -0.001846019 0.006555205 0.003805622 18 1 0.000608113 -0.000186358 -0.000847743 19 1 -0.000473458 -0.000775445 -0.000145533 ------------------------------------------------------------------- Cartesian Forces: Max 0.025859088 RMS 0.008542084 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 = 0.000006467 at pt 29 Maximum DWI gradient std dev = 0.003683467 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 3.49927 # 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 -2.781158 -1.117660 -0.427001 2 6 0 -1.596121 -1.542524 0.167308 3 6 0 -0.645102 -0.598876 0.606136 4 6 0 -0.930119 0.776803 0.473571 5 6 0 -2.143839 1.196471 -0.098963 6 6 0 -3.059409 0.252644 -0.560801 7 1 0 0.920581 -2.057073 1.004534 8 1 0 -3.496068 -1.850449 -0.800132 9 1 0 -1.384424 -2.605450 0.265391 10 6 0 0.736043 -0.980401 0.947942 11 6 0 0.240154 1.690895 0.655921 12 1 0 -2.350199 2.259640 -0.214159 13 1 0 -3.984941 0.572340 -1.035510 14 1 0 0.722561 1.631430 1.644573 15 16 0 1.862937 -0.219875 -0.510866 16 8 0 1.240187 1.294928 -0.369727 17 8 0 3.202918 -0.622725 -0.130317 18 1 0 0.046830 2.744374 0.391378 19 1 0 1.117028 -0.546198 1.881634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392130 0.000000 3 C 2.428836 1.409779 0.000000 4 C 2.797564 2.432413 1.411135 0.000000 5 C 2.422599 2.805885 2.442673 1.406071 0.000000 6 C 1.404656 2.427753 2.813487 2.424571 1.393690 7 H 4.078561 2.701758 2.176332 3.426057 4.603686 8 H 1.089635 2.154196 3.416436 3.887013 3.406448 9 H 2.154946 1.088231 2.165419 3.418971 3.894107 10 C 3.778889 2.522768 1.473076 2.467567 3.758790 11 C 4.264859 3.750419 2.455445 1.496113 2.549064 12 H 3.411332 3.894946 3.428025 2.165273 1.089120 13 H 2.162285 3.409675 3.901445 3.413366 2.157849 14 H 4.911716 4.199116 2.814803 2.198405 3.383099 15 S 4.730821 3.764890 2.771569 3.124683 4.269655 16 O 4.689890 4.047738 2.844840 2.385337 3.396269 17 O 6.011833 4.895445 3.917931 4.405151 5.647855 18 H 4.856188 4.596411 3.420850 2.198300 2.726806 19 H 4.566423 3.360469 2.175954 2.814921 4.194391 6 7 8 9 10 6 C 0.000000 7 H 4.860595 0.000000 8 H 2.161239 4.775595 0.000000 9 H 3.414215 2.481954 2.482822 0.000000 10 C 4.266399 1.093838 4.660849 2.757361 0.000000 11 C 3.799486 3.825151 5.349819 4.609810 2.732582 12 H 2.156658 5.551327 4.306881 4.983151 4.623119 13 H 1.088193 5.927878 2.482803 4.307363 5.350960 14 H 4.589992 3.748855 5.991402 4.928760 2.703171 15 S 4.945226 2.561204 5.609045 4.103522 1.994094 16 O 4.428249 3.636846 5.701821 4.743933 2.677225 17 O 6.337849 2.924774 6.843418 5.013131 2.715888 18 H 4.094397 4.918668 5.923194 5.539402 3.828671 19 H 4.903699 1.758022 5.493050 3.620776 1.097936 11 12 13 14 15 11 C 0.000000 12 H 2.791135 0.000000 13 H 4.686526 2.488771 0.000000 14 H 1.101674 3.645736 5.519519 0.000000 15 S 2.765115 4.897606 5.924570 3.061650 0.000000 16 O 1.486207 3.720987 5.316706 2.106792 1.643887 17 O 3.840440 6.257169 7.342538 3.792574 1.450053 18 H 1.103256 2.519402 4.796761 1.807140 3.591527 19 H 2.697382 4.928158 5.982553 2.225727 2.527236 16 17 18 19 16 O 0.000000 17 O 2.754455 0.000000 18 H 2.025902 4.644396 0.000000 19 H 2.910935 2.899093 3.767499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632666 0.7208276 0.6048120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1526658012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611476565052E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=5.91D-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 -0.001186340 0.000960551 0.002193326 2 6 0.001176744 -0.000208629 0.001788939 3 6 0.003448329 -0.001467956 -0.008772151 4 6 0.003786276 -0.001320862 -0.008006561 5 6 0.002415554 0.000127739 0.002467143 6 6 0.000048599 -0.000717016 0.002874874 7 1 0.000840303 0.000168161 -0.001459547 8 1 -0.000022978 -0.000005293 0.000228088 9 1 -0.000124779 -0.000048228 0.000211022 10 6 0.011997605 0.004440524 -0.016999139 11 6 0.010991154 -0.002604110 -0.011099524 12 1 0.000121231 -0.000001629 0.000305920 13 1 0.000061307 0.000156351 0.000267843 14 1 -0.000615081 0.000385465 -0.000092162 15 16 -0.023760347 -0.018842990 0.021743874 16 8 -0.006858016 0.012620557 0.011318974 17 8 -0.002315522 0.007088049 0.003869666 18 1 0.000280133 -0.000029743 -0.000541113 19 1 -0.000284170 -0.000700939 -0.000299470 ------------------------------------------------------------------- Cartesian Forces: Max 0.023760347 RMS 0.006894265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004935 at pt 33 Maximum DWI gradient std dev = 0.004420238 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26846 NET REACTION COORDINATE UP TO THIS POINT = 3.76772 # 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 -2.782271 -1.116809 -0.424378 2 6 0 -1.594899 -1.542903 0.168882 3 6 0 -0.641098 -0.600346 0.596598 4 6 0 -0.925942 0.775469 0.465200 5 6 0 -2.141480 1.196583 -0.096641 6 6 0 -3.059336 0.252092 -0.557582 7 1 0 0.930217 -2.055654 0.986936 8 1 0 -3.496807 -1.850391 -0.796490 9 1 0 -1.386012 -2.606204 0.268334 10 6 0 0.747504 -0.976685 0.931020 11 6 0 0.248878 1.689586 0.646609 12 1 0 -2.348953 2.259693 -0.209959 13 1 0 -3.984532 0.574114 -1.031537 14 1 0 0.715989 1.635952 1.644169 15 16 0 1.853696 -0.227210 -0.502756 16 8 0 1.237396 1.303890 -0.362623 17 8 0 3.200876 -0.616678 -0.127053 18 1 0 0.048810 2.744638 0.385987 19 1 0 1.114534 -0.554646 1.878091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394047 0.000000 3 C 2.427704 1.407512 0.000000 4 C 2.796073 2.431082 1.411123 0.000000 5 C 2.422768 2.806071 2.441450 1.403757 0.000000 6 C 1.402995 2.427825 2.811878 2.423092 1.395346 7 H 4.081152 2.703393 2.176997 3.425317 4.602880 8 H 1.089573 2.154935 3.414436 3.885401 3.407454 9 H 2.155849 1.088179 2.164745 3.418499 3.894242 10 C 3.783656 2.527510 1.477053 2.467277 3.758379 11 C 4.267403 3.751895 2.457305 1.499573 2.551329 12 H 3.410939 3.895107 3.427408 2.164190 1.089077 13 H 2.161780 3.410735 3.899837 3.411120 2.158318 14 H 4.908605 4.197832 2.817822 2.196892 3.374699 15 S 4.721199 3.751660 2.751691 3.109452 4.260698 16 O 4.692688 4.050755 2.841647 2.375826 3.391027 17 O 6.011371 4.893355 3.909565 4.395391 5.641774 18 H 4.856180 4.596947 3.421878 2.198646 2.725211 19 H 4.560974 3.352473 2.174065 2.815850 4.191419 6 7 8 9 10 6 C 0.000000 7 H 4.860839 0.000000 8 H 2.160761 4.777162 0.000000 9 H 3.413503 2.486848 2.482047 0.000000 10 C 4.268238 1.095758 4.664957 2.765208 0.000000 11 C 3.802728 3.821893 5.352020 4.611916 2.727365 12 H 2.157765 5.550471 4.307479 4.983269 4.622123 13 H 1.088264 5.928294 2.484219 4.307713 5.352455 14 H 4.584305 3.755769 5.988242 4.930235 2.708402 15 S 4.936661 2.532825 5.599006 4.092664 1.959869 16 O 4.427888 3.633484 5.705296 4.750706 2.667307 17 O 6.334853 2.909900 6.843182 5.015385 2.695952 18 H 4.094348 4.917400 5.923170 5.541125 3.825373 19 H 4.899441 1.755322 5.486055 3.612885 1.099896 11 12 13 14 15 11 C 0.000000 12 H 2.794182 0.000000 13 H 4.688519 2.488230 0.000000 14 H 1.102813 3.636029 5.511969 0.000000 15 S 2.751470 4.892103 5.916640 3.061868 0.000000 16 O 1.464403 3.714668 5.314936 2.099844 1.656421 17 O 3.825141 6.251478 7.339357 3.792919 1.451803 18 H 1.105028 2.517854 4.794622 1.804809 3.588782 19 H 2.702312 4.927088 5.978336 2.238812 2.514361 16 17 18 19 16 O 0.000000 17 O 2.756688 0.000000 18 H 2.012190 4.636505 0.000000 19 H 2.913769 2.894352 3.774576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728635 0.7235806 0.6056663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4274237711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= 0.000014 -0.000009 -0.000134 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640376392039E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=8.41D-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=5.61D-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=7.59D-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 -0.000842565 0.000580387 0.002525434 2 6 0.001035722 -0.000455781 0.001073896 3 6 0.003739079 -0.001223699 -0.008413252 4 6 0.003730209 -0.001055789 -0.007131608 5 6 0.001876515 0.000066846 0.001762961 6 6 0.000067296 -0.000295792 0.002925859 7 1 0.000625378 0.000021468 -0.001198195 8 1 -0.000084386 0.000012063 0.000320736 9 1 -0.000113724 -0.000056918 0.000229832 10 6 0.008664549 0.002325880 -0.013341515 11 6 0.005225957 0.000001627 -0.006008212 12 1 0.000074013 0.000004286 0.000328324 13 1 0.000005783 0.000112897 0.000332746 14 1 -0.000443212 0.000304287 -0.000064067 15 16 -0.020510059 -0.016390767 0.017151595 16 8 -0.000330601 0.009169086 0.006191943 17 8 -0.002605530 0.007445917 0.003965288 18 1 0.000042518 0.000077078 -0.000305990 19 1 -0.000156943 -0.000643076 -0.000345777 ------------------------------------------------------------------- Cartesian Forces: Max 0.020510059 RMS 0.005439221 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 = 0.000003006 at pt 33 Maximum DWI gradient std dev = 0.004161041 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 4.03577 # 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 -2.783338 -1.116177 -0.420606 2 6 0 -1.593480 -1.543667 0.169885 3 6 0 -0.635922 -0.601881 0.585046 4 6 0 -0.920813 0.774130 0.455701 5 6 0 -2.139127 1.196650 -0.094604 6 6 0 -3.059296 0.251818 -0.553407 7 1 0 0.938549 -2.056288 0.969134 8 1 0 -3.498782 -1.850094 -0.790225 9 1 0 -1.387732 -2.607262 0.272155 10 6 0 0.757550 -0.974967 0.914702 11 6 0 0.253865 1.690707 0.640205 12 1 0 -2.348088 2.259821 -0.204429 13 1 0 -3.984983 0.575647 -1.025332 14 1 0 0.709749 1.640681 1.643840 15 16 0 1.843701 -0.235231 -0.494975 16 8 0 1.239327 1.312320 -0.357604 17 8 0 3.198067 -0.608581 -0.122722 18 1 0 0.048472 2.746384 0.381939 19 1 0 1.112679 -0.564799 1.873575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395418 0.000000 3 C 2.426362 1.405787 0.000000 4 C 2.794669 2.430299 1.411134 0.000000 5 C 2.422901 2.806603 2.440545 1.402016 0.000000 6 C 1.401855 2.428072 2.810270 2.421615 1.396395 7 H 4.082601 2.704210 2.177564 3.425217 4.602742 8 H 1.089546 2.155431 3.412531 3.883916 3.408107 9 H 2.156610 1.088129 2.164410 3.418408 3.894720 10 C 3.786935 2.530911 1.479740 2.467170 3.758371 11 C 4.269487 3.754338 2.459822 1.501340 2.551558 12 H 3.410797 3.895647 3.426970 2.163368 1.089064 13 H 2.161460 3.411645 3.898217 3.409104 2.158491 14 H 4.905493 4.197318 2.821518 2.195750 3.366816 15 S 4.710742 3.737413 2.729361 3.092755 4.251294 16 O 4.699298 4.057056 2.840654 2.370088 3.390649 17 O 6.010291 4.890698 3.898776 4.383108 5.634296 18 H 4.856193 4.598425 3.423526 2.198804 2.722932 19 H 4.554803 3.344254 2.172392 2.817479 4.189352 6 7 8 9 10 6 C 0.000000 7 H 4.860890 0.000000 8 H 2.160385 4.777841 0.000000 9 H 3.413212 2.490168 2.481630 0.000000 10 C 4.269503 1.097716 4.667867 2.771189 0.000000 11 C 3.804227 3.823214 5.354041 4.615500 2.726695 12 H 2.158629 5.550499 4.307975 4.983765 4.621828 13 H 1.088336 5.928418 2.485132 4.308142 5.353481 14 H 4.578487 3.764992 5.985141 4.932136 2.715795 15 S 4.927475 2.505826 5.589014 4.081321 1.927206 16 O 4.431835 3.632936 5.712941 4.760373 2.661307 17 O 6.330906 2.897141 6.843588 5.017988 2.677053 18 H 4.093404 4.919624 5.923224 5.544029 3.825582 19 H 4.895148 1.752961 5.478447 3.603922 1.101721 11 12 13 14 15 11 C 0.000000 12 H 2.794183 0.000000 13 H 4.688838 2.487921 0.000000 14 H 1.103457 3.626266 5.504479 0.000000 15 S 2.743256 4.886799 5.908668 3.062584 0.000000 16 O 1.452562 3.713592 5.318079 2.096199 1.667050 17 O 3.812756 6.244537 7.335755 3.790996 1.453365 18 H 1.106047 2.514771 4.791792 1.803402 3.589130 19 H 2.710364 4.926813 5.974147 2.253725 2.500607 16 17 18 19 16 O 0.000000 17 O 2.753488 0.000000 18 H 2.005392 4.629300 0.000000 19 H 2.918523 2.887207 3.784369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809411 0.7263719 0.6064522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6574414207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662638319651E-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=5.37D-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=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-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 -0.000665670 0.000302652 0.002706495 2 6 0.000944915 -0.000576720 0.000367346 3 6 0.003414619 -0.000962471 -0.007649902 4 6 0.003405255 -0.000782565 -0.006156118 5 6 0.001447542 0.000017388 0.001125482 6 6 -0.000019179 -0.000093605 0.002885285 7 1 0.000369206 -0.000121313 -0.000887592 8 1 -0.000140008 0.000021063 0.000404890 9 1 -0.000085870 -0.000055154 0.000210556 10 6 0.005372351 0.000186991 -0.009297843 11 6 0.002210082 0.001303973 -0.003295630 12 1 0.000036062 0.000003243 0.000315150 13 1 -0.000052004 0.000068927 0.000389416 14 1 -0.000328460 0.000251253 -0.000039947 15 16 -0.016478620 -0.013374278 0.011785245 16 8 0.003378895 0.006717110 0.003579658 17 8 -0.002637762 0.007573695 0.004035974 18 1 -0.000059179 0.000117624 -0.000192610 19 1 -0.000112173 -0.000597813 -0.000285854 ------------------------------------------------------------------- Cartesian Forces: Max 0.016478620 RMS 0.004222548 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 = 0.000001741 at pt 33 Maximum DWI gradient std dev = 0.003464739 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26816 NET REACTION COORDINATE UP TO THIS POINT = 4.30393 # 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 -2.784596 -1.115791 -0.415600 2 6 0 -1.591869 -1.544784 0.169953 3 6 0 -0.630294 -0.603423 0.572017 4 6 0 -0.914938 0.772902 0.445230 5 6 0 -2.136756 1.196666 -0.093048 6 6 0 -3.059496 0.251676 -0.548157 7 1 0 0.943791 -2.059858 0.952971 8 1 0 -3.502436 -1.849640 -0.780692 9 1 0 -1.389246 -2.608549 0.276141 10 6 0 0.764847 -0.976324 0.900908 11 6 0 0.256778 1.693430 0.635219 12 1 0 -2.347615 2.259949 -0.198092 13 1 0 -3.986750 0.576774 -1.016286 14 1 0 0.703581 1.645822 1.643454 15 16 0 1.833702 -0.243378 -0.488613 16 8 0 1.245286 1.320345 -0.353383 17 8 0 3.194607 -0.598147 -0.117120 18 1 0 0.047071 2.749020 0.377951 19 1 0 1.110440 -0.577006 1.869476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396247 0.000000 3 C 2.424650 1.404437 0.000000 4 C 2.793530 2.430161 1.411158 0.000000 5 C 2.423054 2.807422 2.439685 1.400771 0.000000 6 C 1.401109 2.428349 2.808382 2.420254 1.396990 7 H 4.082294 2.703330 2.178089 3.425960 4.603138 8 H 1.089550 2.155674 3.410583 3.882751 3.408506 9 H 2.157275 1.088085 2.164274 3.418738 3.895476 10 C 3.788297 2.532105 1.481095 2.467612 3.758875 11 C 4.271522 3.757659 2.463012 1.502127 2.550717 12 H 3.410847 3.896485 3.426537 2.162807 1.089066 13 H 2.161197 3.412276 3.896328 3.407423 2.158497 14 H 4.902406 4.197649 2.826004 2.194842 3.359270 15 S 4.700544 3.723158 2.706630 3.075697 4.242020 16 O 4.709414 4.065993 2.841663 2.367286 3.394301 17 O 6.008986 4.887625 3.886489 4.368566 5.625421 18 H 4.856421 4.600668 3.425691 2.198870 2.720432 19 H 4.547876 3.335783 2.171233 2.820086 4.188281 6 7 8 9 10 6 C 0.000000 7 H 4.860338 0.000000 8 H 2.160045 4.776894 0.000000 9 H 3.413223 2.490427 2.481614 0.000000 10 C 4.270056 1.099445 4.669065 2.773917 0.000000 11 C 3.804828 3.828855 5.356290 4.620104 2.730625 12 H 2.159278 5.551489 4.308335 4.984540 4.622627 13 H 1.088409 5.927904 2.485467 4.308559 5.354010 14 H 4.572478 3.777106 5.982082 4.934485 2.725945 15 S 4.918538 2.483889 5.580300 4.070169 1.900113 16 O 4.439723 3.636377 5.724706 4.772135 2.660593 17 O 6.326278 2.889267 6.845213 5.020765 2.661415 18 H 4.092086 4.925451 5.923608 5.547695 3.829735 19 H 4.890812 1.751173 5.470065 3.593650 1.103184 11 12 13 14 15 11 C 0.000000 12 H 2.792528 0.000000 13 H 4.688489 2.487827 0.000000 14 H 1.103827 3.616384 5.496934 0.000000 15 S 2.738780 4.882054 5.901589 3.064630 0.000000 16 O 1.446953 3.716975 5.326025 2.094453 1.676232 17 O 3.801075 6.236303 7.332177 3.786849 1.454623 18 H 1.106541 2.511083 4.788974 1.802650 3.591299 19 H 2.721582 4.927605 5.969940 2.271031 2.488976 16 17 18 19 16 O 0.000000 17 O 2.745229 0.000000 18 H 2.002917 4.621212 0.000000 19 H 2.925616 2.879368 3.797084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871455 0.7290416 0.6071046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8346661379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000125 -0.000078 0.000035 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679934564405E-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=5.53D-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=7.69D-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 -0.000701489 0.000108856 0.002693836 2 6 0.000792980 -0.000597205 -0.000239272 3 6 0.002643528 -0.000759250 -0.006460184 4 6 0.002950702 -0.000533805 -0.005236609 5 6 0.001157159 -0.000015689 0.000604842 6 6 -0.000193642 -0.000045210 0.002799732 7 1 0.000139012 -0.000218273 -0.000599251 8 1 -0.000181064 0.000023241 0.000454027 9 1 -0.000051877 -0.000047829 0.000147779 10 6 0.002657924 -0.001479713 -0.005704546 11 6 0.001186565 0.001512742 -0.002296995 12 1 0.000017929 -0.000002519 0.000259930 13 1 -0.000099103 0.000036879 0.000429326 14 1 -0.000258375 0.000214419 -0.000038490 15 16 -0.012350943 -0.010209414 0.006829541 16 8 0.004897828 0.004985286 0.002730924 17 8 -0.002425571 0.007467617 0.003985021 18 1 -0.000058142 0.000108821 -0.000178187 19 1 -0.000123418 -0.000548953 -0.000181424 ------------------------------------------------------------------- Cartesian Forces: Max 0.012350943 RMS 0.003227033 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 = 0.000001005 at pt 33 Maximum DWI gradient std dev = 0.003491252 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.57214 # 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 -2.786489 -1.115664 -0.409501 2 6 0 -1.590327 -1.546180 0.168836 3 6 0 -0.625146 -0.605016 0.558617 4 6 0 -0.908605 0.771822 0.433997 5 6 0 -2.134306 1.196617 -0.092163 6 6 0 -3.060228 0.251538 -0.541725 7 1 0 0.945112 -2.066375 0.939509 8 1 0 -3.508064 -1.849120 -0.768013 9 1 0 -1.390320 -2.609998 0.279019 10 6 0 0.768777 -0.980971 0.890621 11 6 0 0.259220 1.696621 0.630276 12 1 0 -2.347217 2.259990 -0.192088 13 1 0 -3.990146 0.577586 -1.004053 14 1 0 0.697294 1.651333 1.642755 15 16 0 1.824452 -0.251048 -0.484331 16 8 0 1.254373 1.327821 -0.348845 17 8 0 3.190797 -0.585321 -0.110264 18 1 0 0.046025 2.751723 0.372614 19 1 0 1.107009 -0.591027 1.866682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.422688 1.403315 0.000000 4 C 2.792945 2.430677 1.411227 0.000000 5 C 2.423363 2.808375 2.438639 1.399871 0.000000 6 C 1.400592 2.428436 2.806076 2.419135 1.397359 7 H 4.080261 2.700554 2.178614 3.427415 4.603725 8 H 1.089569 2.155731 3.408660 3.882185 3.408886 9 H 2.157865 1.088049 2.164167 3.419470 3.896359 10 C 3.787925 2.530969 1.481415 2.468683 3.759740 11 C 4.273924 3.761583 2.466733 1.502529 2.549684 12 H 3.411051 3.897445 3.425980 2.162459 1.089072 13 H 2.160874 3.412504 3.894061 3.406114 2.158445 14 H 4.899466 4.198778 2.831132 2.193979 3.351815 15 S 4.691901 3.710082 2.685808 3.059279 4.233355 16 O 4.722591 4.076788 2.844633 2.366527 3.400919 17 O 6.008223 4.884700 3.874172 4.352373 5.615367 18 H 4.857110 4.603384 3.428230 2.198885 2.718127 19 H 4.540438 3.327253 2.170619 2.823586 4.187943 6 7 8 9 10 6 C 0.000000 7 H 4.858964 0.000000 8 H 2.159752 4.774266 0.000000 9 H 3.413298 2.487170 2.481946 0.000000 10 C 4.269891 1.100721 4.668632 2.772992 0.000000 11 C 3.805336 3.837475 5.359097 4.625076 2.738051 12 H 2.159748 5.553141 4.308601 4.985416 4.624446 13 H 1.088486 5.926612 2.485361 4.308835 5.354086 14 H 4.566218 3.791743 5.979132 4.937291 2.738583 15 S 4.910803 2.469002 5.574050 4.059815 1.880885 16 O 4.450997 3.643633 5.740163 4.784875 2.665070 17 O 6.321535 2.887671 6.848691 5.023692 2.650375 18 H 4.090935 4.933943 5.924554 5.551567 3.837147 19 H 4.886328 1.750003 5.461073 3.582396 1.104151 11 12 13 14 15 11 C 0.000000 12 H 2.790551 0.000000 13 H 4.688324 2.487768 0.000000 14 H 1.104117 3.606405 5.489137 0.000000 15 S 2.736003 4.877862 5.896295 3.068229 0.000000 16 O 1.443960 3.723568 5.338271 2.093195 1.684094 17 O 3.788113 6.226723 7.329198 3.780641 1.455529 18 H 1.106834 2.507648 4.786728 1.802294 3.593576 19 H 2.735102 4.929351 5.965548 2.290456 2.481445 16 17 18 19 16 O 0.000000 17 O 2.732539 0.000000 18 H 2.002025 4.610707 0.000000 19 H 2.934664 2.872372 3.812073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917987 0.7313886 0.6075522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9601215754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693592566078E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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 -0.000895949 -0.000013246 0.002518100 2 6 0.000515236 -0.000561193 -0.000663251 3 6 0.001755947 -0.000648317 -0.005058780 4 6 0.002455391 -0.000382044 -0.004414914 5 6 0.000962802 -0.000049512 0.000188493 6 6 -0.000417914 -0.000039229 0.002699275 7 1 -0.000013051 -0.000250140 -0.000389991 8 1 -0.000203866 0.000025130 0.000454646 9 1 -0.000026900 -0.000042080 0.000060545 10 6 0.000876990 -0.002325760 -0.003248593 11 6 0.000967978 0.001192224 -0.001983501 12 1 0.000021352 -0.000007930 0.000174876 13 1 -0.000128930 0.000022880 0.000448955 14 1 -0.000212258 0.000177714 -0.000048291 15 16 -0.008761705 -0.007422907 0.003298251 16 8 0.005300498 0.003592098 0.002500395 17 8 -0.002037511 0.007138904 0.003761934 18 1 -0.000017932 0.000075064 -0.000199474 19 1 -0.000140177 -0.000481657 -0.000098676 ------------------------------------------------------------------- Cartesian Forces: Max 0.008761705 RMS 0.002494718 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272438 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.84037 # 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 -2.789460 -1.115741 -0.402653 2 6 0 -1.589337 -1.547753 0.166590 3 6 0 -0.621192 -0.606778 0.546058 4 6 0 -0.902235 0.770763 0.422433 5 6 0 -2.131780 1.196460 -0.092123 6 6 0 -3.061787 0.251418 -0.534149 7 1 0 0.943161 -2.074773 0.928537 8 1 0 -3.515637 -1.848509 -0.753238 9 1 0 -1.391089 -2.611579 0.279634 10 6 0 0.769798 -0.987929 0.883301 11 6 0 0.261891 1.699370 0.624826 12 1 0 -2.346347 2.259898 -0.187780 13 1 0 -3.995228 0.578414 -0.988836 14 1 0 0.690926 1.656777 1.641597 15 16 0 1.816532 -0.257822 -0.481986 16 8 0 1.265735 1.334280 -0.343676 17 8 0 3.187107 -0.570516 -0.102480 18 1 0 0.046099 2.753774 0.365387 19 1 0 1.102470 -0.605818 1.864961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420843 1.402403 0.000000 4 C 2.793078 2.431683 1.411343 0.000000 5 C 2.423890 2.809249 2.437379 1.399202 0.000000 6 C 1.400205 2.428201 2.803543 2.418354 1.397643 7 H 4.077287 2.696639 2.179106 3.429097 4.604126 8 H 1.089583 2.155729 3.407033 3.882352 3.409394 9 H 2.158354 1.088029 2.164013 3.420469 3.897177 10 C 3.786599 2.528358 1.481169 2.470039 3.760607 11 C 4.276833 3.765745 2.470700 1.502818 2.548842 12 H 3.411371 3.898313 3.425275 2.162254 1.089077 13 H 2.160474 3.412317 3.891619 3.405185 2.158359 14 H 4.896825 4.200507 2.836466 2.193067 3.344450 15 S 4.685881 3.699259 2.668547 3.044283 4.225647 16 O 4.738216 4.088756 2.849531 2.367397 3.409601 17 O 6.008887 4.882807 3.863296 4.335583 5.604718 18 H 4.858336 4.606225 3.430923 2.198846 2.716192 19 H 4.533124 3.319266 2.170372 2.827491 4.187930 6 7 8 9 10 6 C 0.000000 7 H 4.856977 0.000000 8 H 2.159553 4.770790 0.000000 9 H 3.413243 2.481523 2.482500 0.000000 10 C 4.269214 1.101513 4.667312 2.769491 0.000000 11 C 3.806130 3.847146 5.362483 4.629879 2.747063 12 H 2.160050 5.554854 4.308826 4.986209 4.626657 13 H 1.088567 5.924813 2.485049 4.308900 5.353859 14 H 4.559798 3.807433 5.976406 4.940505 2.752400 15 S 4.905104 2.460419 5.570986 4.050811 1.868881 16 O 4.465011 3.652975 5.758420 4.797607 2.672842 17 O 6.317483 2.891553 6.854453 5.027109 2.643743 18 H 4.090222 4.943352 5.926069 5.555167 3.846079 19 H 4.881764 1.749314 5.452170 3.571299 1.104689 11 12 13 14 15 11 C 0.000000 12 H 2.788804 0.000000 13 H 4.688658 2.487546 0.000000 14 H 1.104404 3.596582 5.481066 0.000000 15 S 2.733595 4.873914 5.893449 3.072830 0.000000 16 O 1.441871 3.732052 5.353999 2.091822 1.690354 17 O 3.773360 6.215917 7.327455 3.772739 1.456117 18 H 1.107088 2.504737 4.785232 1.802197 3.594744 19 H 2.749254 4.931573 5.960964 2.310540 2.477730 16 17 18 19 16 O 0.000000 17 O 2.716264 0.000000 18 H 2.001311 4.597362 0.000000 19 H 2.944268 2.866667 3.827728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958299 0.7332120 0.6077294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0414088085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704712836383E-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-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=5.86D-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 -0.001132610 -0.000058168 0.002267106 2 6 0.000162754 -0.000501094 -0.000869518 3 6 0.001018049 -0.000612054 -0.003789425 4 6 0.001970466 -0.000342026 -0.003684578 5 6 0.000809466 -0.000091189 -0.000130754 6 6 -0.000646590 -0.000008128 0.002575516 7 1 -0.000081242 -0.000233314 -0.000269126 8 1 -0.000210967 0.000029429 0.000418442 9 1 -0.000020199 -0.000039987 -0.000018266 10 6 -0.000022705 -0.002432404 -0.001974942 11 6 0.000907989 0.000749793 -0.001823630 12 1 0.000037107 -0.000009659 0.000084692 13 1 -0.000142566 0.000023317 0.000448069 14 1 -0.000178224 0.000137900 -0.000059149 15 16 -0.005952435 -0.005314537 0.001363484 16 8 0.005156522 0.002451379 0.002323454 17 8 -0.001555190 0.006614141 0.003410773 18 1 0.000017983 0.000036898 -0.000212627 19 1 -0.000137606 -0.000400297 -0.000059522 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614141 RMS 0.001987989 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003177289 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26854 NET REACTION COORDINATE UP TO THIS POINT = 5.10891 # 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 -2.793767 -1.115866 -0.395309 2 6 0 -1.589323 -1.549413 0.163539 3 6 0 -0.618599 -0.608844 0.534792 4 6 0 -0.896193 0.769510 0.410909 5 6 0 -2.129247 1.196153 -0.092983 6 6 0 -3.064385 0.251439 -0.525561 7 1 0 0.939360 -2.083785 0.918946 8 1 0 -3.524944 -1.847669 -0.737418 9 1 0 -1.392067 -2.613300 0.277737 10 6 0 0.768981 -0.995862 0.877507 11 6 0 0.264827 1.701220 0.618833 12 1 0 -2.344580 2.259687 -0.185984 13 1 0 -4.001879 0.579632 -0.971151 14 1 0 0.684519 1.661695 1.639946 15 16 0 1.810214 -0.263645 -0.480898 16 8 0 1.278522 1.339442 -0.338030 17 8 0 3.183997 -0.554331 -0.094123 18 1 0 0.047264 2.754818 0.356547 19 1 0 1.097358 -0.620353 1.863483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419403 1.401714 0.000000 4 C 2.793817 2.432905 1.411477 0.000000 5 C 2.424545 2.809885 2.436016 1.398697 0.000000 6 C 1.399900 2.427701 2.801125 2.417939 1.397889 7 H 4.074355 2.692662 2.179509 3.430546 4.604165 8 H 1.089585 2.155762 3.405884 3.883119 3.410003 9 H 2.158718 1.088029 2.163832 3.421554 3.897794 10 C 3.785186 2.525425 1.480748 2.471246 3.761184 11 C 4.280122 3.769851 2.474652 1.503091 2.548207 12 H 3.411736 3.898952 3.424471 2.162113 1.089092 13 H 2.160055 3.411858 3.889334 3.404618 2.158246 14 H 4.894443 4.202541 2.841625 2.192071 3.337221 15 S 4.682974 3.691254 2.655169 3.031067 4.219104 16 O 4.755560 4.101414 2.855995 2.369624 3.419572 17 O 6.011630 4.882741 3.854640 4.319209 5.594172 18 H 4.859932 4.608913 3.433565 2.198753 2.714537 19 H 4.526425 3.312283 2.170268 2.831243 4.187891 6 7 8 9 10 6 C 0.000000 7 H 4.854878 0.000000 8 H 2.159456 4.767526 0.000000 9 H 3.413014 2.475295 2.483123 0.000000 10 C 4.268379 1.101963 4.665978 2.765133 0.000000 11 C 3.807250 3.856336 5.366227 4.634299 2.755963 12 H 2.160207 5.556157 4.309027 4.986815 4.628593 13 H 1.088648 5.923014 2.484731 4.308788 5.353580 14 H 4.553298 3.822748 5.973866 4.944027 2.766054 15 S 4.901941 2.455781 5.571252 4.043638 1.861605 16 O 4.481045 3.662445 5.778449 4.809926 2.681568 17 O 6.314878 2.898954 6.862685 5.031699 2.640325 18 H 4.089913 4.952192 5.927927 5.558289 3.854850 19 H 4.877260 1.748926 5.443957 3.561413 1.104982 11 12 13 14 15 11 C 0.000000 12 H 2.787224 0.000000 13 H 4.689433 2.487109 0.000000 14 H 1.104707 3.587068 5.472751 0.000000 15 S 2.730993 4.869959 5.893377 3.077679 0.000000 16 O 1.440156 3.741235 5.372224 2.090234 1.694992 17 O 3.757309 6.204217 7.327473 3.763663 1.456493 18 H 1.107337 2.502082 4.784326 1.802255 3.594499 19 H 2.762601 4.933750 5.956285 2.329839 2.476192 16 17 18 19 16 O 0.000000 17 O 2.697536 0.000000 18 H 2.000430 4.581775 0.000000 19 H 2.953011 2.861930 3.842569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002778 0.7344048 0.6075939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0899625763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000320 -0.000190 0.000112 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713990945349E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-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 -0.001320571 -0.000036171 0.002022331 2 6 -0.000172492 -0.000431210 -0.000896252 3 6 0.000508522 -0.000609156 -0.002849890 4 6 0.001527254 -0.000364953 -0.003054704 5 6 0.000661034 -0.000127088 -0.000346254 6 6 -0.000833792 0.000055627 0.002410471 7 1 -0.000095742 -0.000196965 -0.000208135 8 1 -0.000208411 0.000034929 0.000369940 9 1 -0.000029289 -0.000037942 -0.000067557 10 6 -0.000367827 -0.002160222 -0.001443194 11 6 0.000814566 0.000365844 -0.001664994 12 1 0.000052398 -0.000008870 0.000011498 13 1 -0.000143740 0.000030291 0.000429247 14 1 -0.000152185 0.000100025 -0.000066744 15 16 -0.003782091 -0.003821430 0.000512457 16 8 0.004679044 0.001583914 0.002083185 17 8 -0.001049849 0.005939563 0.003016192 18 1 0.000036170 0.000005369 -0.000207526 19 1 -0.000122997 -0.000321556 -0.000050073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005939563 RMS 0.001616906 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003644555 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.37772 # 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 -2.799490 -1.115845 -0.387499 2 6 0 -1.590519 -1.551093 0.160068 3 6 0 -0.617180 -0.611298 0.524532 4 6 0 -0.890706 0.767900 0.399556 5 6 0 -2.126832 1.195708 -0.094653 6 6 0 -3.068109 0.251751 -0.516130 7 1 0 0.934843 -2.092673 0.909647 8 1 0 -3.535849 -1.846443 -0.720941 9 1 0 -1.393856 -2.615144 0.273887 10 6 0 0.767223 -1.003922 0.872017 11 6 0 0.267797 1.702067 0.612413 12 1 0 -2.341852 2.259417 -0.186722 13 1 0 -4.009910 0.581491 -0.951554 14 1 0 0.678002 1.665825 1.637835 15 16 0 1.805664 -0.268621 -0.480430 16 8 0 1.291912 1.343313 -0.332161 17 8 0 3.181837 -0.537337 -0.085377 18 1 0 0.049098 2.754809 0.346635 19 1 0 1.091981 -0.634204 1.861595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418438 1.401227 0.000000 4 C 2.794889 2.434096 1.411603 0.000000 5 C 2.425181 2.810237 2.434689 1.398310 0.000000 6 C 1.399651 2.427090 2.799086 2.417845 1.398106 7 H 4.072103 2.689355 2.179808 3.431574 4.603904 8 H 1.089579 2.155857 3.405204 3.884210 3.410608 9 H 2.158965 1.088041 2.163665 3.422563 3.898162 10 C 3.784223 2.522938 1.480362 2.472105 3.761433 11 C 4.283538 3.773726 2.478420 1.503365 2.547664 12 H 3.412058 3.899328 3.423650 2.161983 1.089123 13 H 2.159682 3.411316 3.887440 3.404362 2.158130 14 H 4.892097 4.204586 2.846442 2.190993 3.330108 15 S 4.683361 3.686330 2.645288 3.019795 4.213978 16 O 4.773897 4.114399 2.863400 2.372832 3.430162 17 O 6.016828 4.885010 3.848375 4.303999 5.584398 18 H 4.861622 4.611284 3.436022 2.198599 2.712969 19 H 4.520392 3.306310 2.170137 2.834519 4.187630 6 7 8 9 10 6 C 0.000000 7 H 4.853122 0.000000 8 H 2.159432 4.765138 0.000000 9 H 3.412673 2.469819 2.483690 0.000000 10 C 4.267721 1.102221 4.665167 2.761170 0.000000 11 C 3.808582 3.864370 5.370054 4.638319 2.763910 12 H 2.160251 5.556928 4.309189 4.987204 4.629974 13 H 1.088720 5.921640 2.484508 4.308587 5.353499 14 H 4.546704 3.836996 5.971297 4.947691 2.778846 15 S 4.901605 2.453123 5.574866 4.038823 1.856917 16 O 4.498348 3.670911 5.799394 4.821828 2.689768 17 O 6.314272 2.908286 6.873500 5.038186 2.639066 18 H 4.089822 4.959799 5.929847 5.560917 3.862614 19 H 4.872868 1.748722 5.436527 3.553072 1.105180 11 12 13 14 15 11 C 0.000000 12 H 2.785592 0.000000 13 H 4.690465 2.486528 0.000000 14 H 1.105021 3.577831 5.464177 0.000000 15 S 2.728178 4.866121 5.896232 3.082329 0.000000 16 O 1.438658 3.750285 5.391970 2.088488 1.698310 17 O 3.740785 6.192192 7.329616 3.754008 1.456752 18 H 1.107579 2.499305 4.783738 1.802388 3.593145 19 H 2.774509 4.935570 5.951556 2.347676 2.475495 16 17 18 19 16 O 0.000000 17 O 2.677603 0.000000 18 H 1.999418 4.564965 0.000000 19 H 2.960255 2.857899 3.855920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057854 0.7349304 0.6071141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134298612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721804174304E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=8.90D-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=8.53D-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 -0.001428194 0.000022715 0.001820893 2 6 -0.000437386 -0.000357106 -0.000813533 3 6 0.000194696 -0.000606348 -0.002235370 4 6 0.001141770 -0.000399012 -0.002536832 5 6 0.000503951 -0.000143479 -0.000459688 6 6 -0.000951706 0.000133027 0.002202241 7 1 -0.000087328 -0.000159732 -0.000178340 8 1 -0.000200456 0.000040608 0.000326580 9 1 -0.000045849 -0.000033737 -0.000086217 10 6 -0.000447139 -0.001798527 -0.001250591 11 6 0.000668198 0.000088462 -0.001485118 12 1 0.000059446 -0.000007876 -0.000034756 13 1 -0.000135740 0.000037795 0.000396715 14 1 -0.000132479 0.000067769 -0.000070027 15 16 -0.002057387 -0.002743541 0.000212254 16 8 0.003997919 0.000965009 0.001790267 17 8 -0.000573946 0.005167324 0.002643177 18 1 0.000039322 -0.000016244 -0.000189106 19 1 -0.000107693 -0.000257107 -0.000052550 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167324 RMS 0.001324849 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004422442 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.64662 # 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 -2.806609 -1.115520 -0.379101 2 6 0 -1.592998 -1.552732 0.156500 3 6 0 -0.616652 -0.614149 0.514727 4 6 0 -0.885912 0.765869 0.388344 5 6 0 -2.124710 1.195183 -0.096946 6 6 0 -3.072939 0.252468 -0.506044 7 1 0 0.930207 -2.101214 0.899820 8 1 0 -3.548312 -1.844712 -0.703635 9 1 0 -1.396919 -2.617055 0.268942 10 6 0 0.765055 -1.011800 0.866078 11 6 0 0.270511 1.701984 0.605712 12 1 0 -2.338425 2.259160 -0.189459 13 1 0 -4.019093 0.584096 -0.930606 14 1 0 0.671249 1.669047 1.635320 15 16 0 1.803077 -0.272812 -0.480171 16 8 0 1.305133 1.346017 -0.326343 17 8 0 3.180904 -0.520095 -0.076259 18 1 0 0.051130 2.753866 0.336173 19 1 0 1.086362 -0.647461 1.858970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417895 1.400898 0.000000 4 C 2.796011 2.435083 1.411709 0.000000 5 C 2.425685 2.810336 2.433530 1.398012 0.000000 6 C 1.399441 2.426506 2.797560 2.417974 1.398289 7 H 4.070753 2.686992 2.180007 3.432209 4.603509 8 H 1.089572 2.156000 3.404897 3.885348 3.411111 9 H 2.159119 1.088060 2.163529 3.423384 3.898296 10 C 3.783916 2.521215 1.480098 2.472656 3.761507 11 C 4.286823 3.777251 2.481896 1.503620 2.547088 12 H 3.412276 3.899470 3.422907 2.161845 1.089165 13 H 2.159391 3.410831 3.886050 3.404335 2.158032 14 H 4.889499 4.206374 2.850860 2.189847 3.323053 15 S 4.687172 3.684681 2.638450 3.010620 4.210627 16 O 4.792533 4.127353 2.871046 2.376557 3.440813 17 O 6.024662 4.889852 3.844416 4.290518 5.576033 18 H 4.863172 4.613266 3.438218 2.198386 2.711340 19 H 4.514783 3.301043 2.169874 2.837270 4.187114 6 7 8 9 10 6 C 0.000000 7 H 4.851953 0.000000 8 H 2.159441 4.763821 0.000000 9 H 3.412301 2.465688 2.484131 0.000000 10 C 4.267469 1.102378 4.665070 2.758179 0.000000 11 C 3.809954 3.871177 5.373718 4.641964 2.770738 12 H 2.160220 5.557279 4.309289 4.987388 4.630868 13 H 1.088778 5.920889 2.484404 4.308373 5.353787 14 H 4.539942 3.850050 5.968409 4.951260 2.790604 15 S 4.904295 2.451394 5.581950 4.036907 1.853639 16 O 4.516154 3.677968 5.820569 4.833362 2.696823 17 O 6.316020 2.918613 6.886984 5.047065 2.639336 18 H 4.089759 4.966113 5.931619 5.563107 3.869203 19 H 4.868566 1.748642 5.429599 3.546008 1.105357 11 12 13 14 15 11 C 0.000000 12 H 2.783755 0.000000 13 H 4.691550 2.485917 0.000000 14 H 1.105336 3.568780 5.455309 0.000000 15 S 2.725384 4.862863 5.902105 3.086608 0.000000 16 O 1.437317 3.758734 5.412304 2.086690 1.700653 17 O 3.724662 6.180621 7.334105 3.744357 1.456949 18 H 1.107807 2.496197 4.783236 1.802544 3.591172 19 H 2.784988 4.936970 5.946775 2.364010 2.474999 16 17 18 19 16 O 0.000000 17 O 2.657713 0.000000 18 H 1.998372 4.548012 0.000000 19 H 2.966042 2.854547 3.867770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125844 0.7347797 0.6062619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1143745829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728395368258E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458679 0.000088262 0.001664002 2 6 -0.000618426 -0.000282512 -0.000681766 3 6 0.000017400 -0.000587181 -0.001852600 4 6 0.000818144 -0.000416186 -0.002121403 5 6 0.000342070 -0.000139815 -0.000487293 6 6 -0.000998925 0.000203279 0.001966337 7 1 -0.000072977 -0.000128428 -0.000164831 8 1 -0.000188523 0.000045825 0.000293571 9 1 -0.000062245 -0.000027946 -0.000083826 10 6 -0.000420688 -0.001473287 -0.001191329 11 6 0.000494628 -0.000089386 -0.001294832 12 1 0.000057104 -0.000007429 -0.000055639 13 1 -0.000121943 0.000042972 0.000355513 14 1 -0.000116971 0.000041859 -0.000069645 15 16 -0.000677464 -0.001921656 0.000149741 16 8 0.003232771 0.000540817 0.001466445 17 8 -0.000163774 0.004349613 0.002329845 18 1 0.000033957 -0.000028574 -0.000164183 19 1 -0.000095460 -0.000210227 -0.000058107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349613 RMS 0.001090705 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005362976 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.91551 # 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 -2.815023 -1.114797 -0.369982 2 6 0 -1.596723 -1.554266 0.153082 3 6 0 -0.616760 -0.617335 0.504891 4 6 0 -0.881911 0.763446 0.377232 5 6 0 -2.123077 1.194655 -0.099606 6 6 0 -3.078775 0.253639 -0.495505 7 1 0 0.925692 -2.109424 0.888771 8 1 0 -3.562261 -1.842430 -0.685170 9 1 0 -1.401477 -2.618953 0.263688 10 6 0 0.762762 -1.019449 0.859231 11 6 0 0.272714 1.701108 0.598870 12 1 0 -2.334735 2.258978 -0.193420 13 1 0 -4.029162 0.587425 -0.908880 14 1 0 0.664202 1.671293 1.632447 15 16 0 1.802646 -0.276189 -0.479890 16 8 0 1.317491 1.347709 -0.320894 17 8 0 3.181366 -0.503226 -0.066655 18 1 0 0.052987 2.752178 0.325613 19 1 0 1.080454 -0.660496 1.855443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417691 1.400691 0.000000 4 C 2.796971 2.435773 1.411793 0.000000 5 C 2.425997 2.810243 2.432636 1.397787 0.000000 6 C 1.399264 2.426039 2.796588 2.418219 1.398429 7 H 4.070220 2.685519 2.180104 3.432563 4.603132 8 H 1.089568 2.156165 3.404861 3.886330 3.411455 9 H 2.159197 1.088077 2.163431 3.423954 3.898242 10 C 3.784256 2.520286 1.479977 2.473052 3.761607 11 C 4.289768 3.780341 2.484989 1.503826 2.546405 12 H 3.412361 3.899430 3.422317 2.161702 1.089212 13 H 2.159190 3.410478 3.885187 3.404446 2.157965 14 H 4.886412 4.207675 2.854832 2.188656 3.316039 15 S 4.694487 3.686440 2.634330 3.003722 4.209430 16 O 4.810823 4.139898 2.878306 2.380360 3.451073 17 O 6.035122 4.897254 3.842583 4.279219 5.569650 18 H 4.864446 4.614843 3.440105 2.198125 2.709603 19 H 4.509285 3.296079 2.169422 2.839647 4.186456 6 7 8 9 10 6 C 0.000000 7 H 4.851396 0.000000 8 H 2.159454 4.763433 0.000000 9 H 3.411962 2.462938 2.484412 0.000000 10 C 4.267724 1.102482 4.665650 2.756268 0.000000 11 C 3.811207 3.876929 5.377030 4.645233 2.776574 12 H 2.160146 5.557378 4.309314 4.987396 4.631483 13 H 1.088819 5.920736 2.484399 4.308189 5.354511 14 H 4.532968 3.862027 5.964947 4.954466 2.801369 15 S 4.910115 2.450109 5.592627 4.038299 1.851226 16 O 4.533722 3.683553 5.841375 4.844474 2.702564 17 O 6.320294 2.929296 6.903081 5.058446 2.640719 18 H 4.089605 4.971312 5.933138 5.564921 3.874751 19 H 4.864338 1.748657 5.422775 3.539664 1.105539 11 12 13 14 15 11 C 0.000000 12 H 2.781677 0.000000 13 H 4.692519 2.485368 0.000000 14 H 1.105637 3.559886 5.446171 0.000000 15 S 2.722888 4.860767 5.910993 3.090422 0.000000 16 O 1.436112 3.766353 5.432353 2.084954 1.702263 17 O 3.709753 6.170349 7.341020 3.735183 1.457113 18 H 1.108015 2.492761 4.782685 1.802696 3.589032 19 H 2.794386 4.938085 5.941966 2.379124 2.474477 16 17 18 19 16 O 0.000000 17 O 2.639058 0.000000 18 H 1.997367 4.531918 0.000000 19 H 2.970777 2.851846 3.878455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206457 0.7339660 0.6050220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0929799733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000437 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733969549852E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=3.13D-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=7.55D-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 -0.001426067 0.000140459 0.001536526 2 6 -0.000721500 -0.000211658 -0.000541273 3 6 -0.000076183 -0.000548409 -0.001606674 4 6 0.000555074 -0.000408581 -0.001784400 5 6 0.000187952 -0.000124093 -0.000453353 6 6 -0.000990931 0.000252597 0.001727129 7 1 -0.000059316 -0.000103543 -0.000161085 8 1 -0.000172844 0.000049897 0.000268616 9 1 -0.000073868 -0.000021755 -0.000071210 10 6 -0.000360435 -0.001212937 -0.001183571 11 6 0.000325750 -0.000191213 -0.001111290 12 1 0.000048110 -0.000007189 -0.000058574 13 1 -0.000106004 0.000045066 0.000311080 14 1 -0.000103141 0.000021820 -0.000066655 15 16 0.000389789 -0.001270467 0.000169957 16 8 0.002486731 0.000262722 0.001130519 17 8 0.000157040 0.003540085 0.002096569 18 1 0.000025455 -0.000033713 -0.000137974 19 1 -0.000085612 -0.000179086 -0.000064335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540085 RMS 0.000909155 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006374152 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.18436 # 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 -2.824509 -1.113671 -0.360109 2 6 0 -1.601536 -1.555638 0.149980 3 6 0 -0.617312 -0.620728 0.494755 4 6 0 -0.878774 0.760737 0.366278 5 6 0 -2.122107 1.194185 -0.102345 6 6 0 -3.085453 0.255239 -0.484719 7 1 0 0.921380 -2.117362 0.875902 8 1 0 -3.577441 -1.839643 -0.665417 9 1 0 -1.407469 -2.620751 0.258687 10 6 0 0.760497 -1.026879 0.851188 11 6 0 0.274252 1.699605 0.592016 12 1 0 -2.331241 2.258904 -0.197822 13 1 0 -4.039822 0.591342 -0.886949 14 1 0 0.656971 1.672532 1.629238 15 16 0 1.804459 -0.278677 -0.479492 16 8 0 1.328428 1.348559 -0.316186 17 8 0 3.183229 -0.487395 -0.056367 18 1 0 0.054438 2.749958 0.315343 19 1 0 1.074298 -0.673732 1.850917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417747 1.400580 0.000000 4 C 2.797664 2.436137 1.411847 0.000000 5 C 2.426110 2.810016 2.432045 1.397627 0.000000 6 C 1.399119 2.425722 2.796141 2.418502 1.398522 7 H 4.070234 2.684698 2.180083 3.432743 4.602839 8 H 1.089567 2.156324 3.405014 3.887053 3.411622 9 H 2.159213 1.088092 2.163370 3.424260 3.898050 10 C 3.785108 2.520016 1.479987 2.473443 3.761882 11 C 4.292246 3.782933 2.487627 1.503961 2.545608 12 H 3.412317 3.899252 3.421913 2.161567 1.089256 13 H 2.159077 3.410276 3.884815 3.404629 2.157929 14 H 4.882738 4.208342 2.858302 2.187453 3.309149 15 S 4.705190 3.691567 2.632704 2.999241 4.210639 16 O 4.828187 4.151670 2.884722 2.383911 3.460599 17 O 6.047925 4.906904 3.842607 4.270402 5.565646 18 H 4.865408 4.616032 3.441650 2.197835 2.707810 19 H 4.503652 3.291054 2.168763 2.841892 4.185852 6 7 8 9 10 6 C 0.000000 7 H 4.851313 0.000000 8 H 2.159453 4.763631 0.000000 9 H 3.411686 2.461278 2.484528 0.000000 10 C 4.268466 1.102564 4.666732 2.755279 0.000000 11 C 3.812239 3.881830 5.379866 4.648093 2.781603 12 H 2.160050 5.557349 4.309263 4.987263 4.632022 13 H 1.088841 5.921000 2.484464 4.308051 5.355635 14 H 4.525844 3.873077 5.960794 4.957076 2.811209 15 S 4.918977 2.449017 5.606785 4.043105 1.849424 16 O 4.550395 3.687733 5.861242 4.855001 2.707030 17 O 6.327034 2.939708 6.921429 5.071979 2.642788 18 H 4.089331 4.975602 5.934380 5.566407 3.879451 19 H 4.860217 1.748744 5.415715 3.533447 1.105732 11 12 13 14 15 11 C 0.000000 12 H 2.779434 0.000000 13 H 4.693274 2.484937 0.000000 14 H 1.105910 3.551252 5.436914 0.000000 15 S 2.720893 4.860315 5.922717 3.093652 0.000000 16 O 1.435043 3.773051 5.451354 2.083383 1.703283 17 O 3.696689 6.162105 7.350239 3.726731 1.457259 18 H 1.108200 2.489163 4.782059 1.802835 3.587055 19 H 2.803147 4.939168 5.937218 2.393378 2.473865 16 17 18 19 16 O 0.000000 17 O 2.622693 0.000000 18 H 1.996446 4.517516 0.000000 19 H 2.974993 2.849569 3.888413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297617 0.7325412 0.6034101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0497367395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738725486269E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=3.87D-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 -0.001346697 0.000170868 0.001421631 2 6 -0.000759850 -0.000149157 -0.000415966 3 6 -0.000122938 -0.000494808 -0.001431166 4 6 0.000350375 -0.000379924 -0.001504256 5 6 0.000055164 -0.000104529 -0.000382178 6 6 -0.000947194 0.000276162 0.001508056 7 1 -0.000048197 -0.000083499 -0.000162834 8 1 -0.000154193 0.000052194 0.000247438 9 1 -0.000079104 -0.000015981 -0.000056302 10 6 -0.000296238 -0.001011557 -0.001193408 11 6 0.000185477 -0.000240570 -0.000948545 12 1 0.000036182 -0.000006734 -0.000051464 13 1 -0.000091009 0.000044400 0.000268505 14 1 -0.000089170 0.000006981 -0.000061915 15 16 0.001156863 -0.000755604 0.000197823 16 8 0.001834051 0.000092383 0.000801073 17 8 0.000376105 0.002792933 0.001948236 18 1 0.000017079 -0.000033938 -0.000113779 19 1 -0.000076706 -0.000159617 -0.000070947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792933 RMS 0.000776764 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007325820 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.45316 # 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 -2.834717 -1.112211 -0.349617 2 6 0 -1.607169 -1.556809 0.147273 3 6 0 -0.618171 -0.624165 0.484290 4 6 0 -0.876504 0.757894 0.355647 5 6 0 -2.121891 1.193807 -0.104871 6 6 0 -3.092742 0.257170 -0.473860 7 1 0 0.917299 -2.125044 0.860846 8 1 0 -3.593373 -1.836484 -0.644620 9 1 0 -1.414568 -2.622379 0.254219 10 6 0 0.758350 -1.034079 0.841835 11 6 0 0.275115 1.697651 0.585254 12 1 0 -2.328316 2.258944 -0.201998 13 1 0 -4.050768 0.595636 -0.865289 14 1 0 0.649847 1.672791 1.625694 15 16 0 1.808392 -0.280228 -0.478982 16 8 0 1.337602 1.348765 -0.312584 17 8 0 3.186286 -0.473178 -0.045163 18 1 0 0.055396 2.747422 0.305669 19 1 0 1.068062 -0.687470 1.845347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417988 1.400544 0.000000 4 C 2.798087 2.436215 1.411868 0.000000 5 C 2.426055 2.809698 2.431729 1.397528 0.000000 6 C 1.399007 2.425542 2.796123 2.418784 1.398568 7 H 4.070463 2.684217 2.179932 3.432825 4.602614 8 H 1.089567 2.156459 3.405287 3.887506 3.411635 9 H 2.159177 1.088105 2.163341 3.424332 3.897759 10 C 3.786263 2.520188 1.480094 2.473923 3.762382 11 C 4.294224 3.785014 2.489775 1.504024 2.544753 12 H 3.412172 3.898976 3.421681 2.161452 1.089294 13 H 2.159037 3.410201 3.884842 3.404844 2.157918 14 H 4.878552 4.208345 2.861237 2.186276 3.302546 15 S 4.718833 3.699718 2.633324 2.997160 4.214245 16 O 4.844174 4.162392 2.890071 2.387033 3.469186 17 O 6.062468 4.918180 3.844087 4.264088 5.564094 18 H 4.866099 4.616884 3.442846 2.197534 2.706074 19 H 4.497772 3.285737 2.167917 2.844226 4.185493 6 7 8 9 10 6 C 0.000000 7 H 4.851475 0.000000 8 H 2.159439 4.764017 0.000000 9 H 3.411476 2.460273 2.484498 0.000000 10 C 4.269577 1.102647 4.668072 2.754916 0.000000 11 C 3.813026 3.886045 5.382183 4.650513 2.785983 12 H 2.159943 5.557248 4.309154 4.987021 4.632612 13 H 1.088847 5.921429 2.484574 4.307954 5.357038 14 H 4.518747 3.883307 5.956026 4.958956 2.820169 15 S 4.930510 2.447964 5.623916 4.051015 1.848090 16 O 4.565692 3.690656 5.879675 4.864740 2.710380 17 O 6.335880 2.949205 6.941305 5.086900 2.645042 18 H 4.088984 4.979158 5.935381 5.567603 3.883473 19 H 4.856269 1.748882 5.408247 3.526898 1.105936 11 12 13 14 15 11 C 0.000000 12 H 2.777169 0.000000 13 H 4.693801 2.484630 0.000000 14 H 1.106145 3.543090 5.427802 0.000000 15 S 2.719475 4.861735 5.936844 3.096154 0.000000 16 O 1.434125 3.778837 5.468749 2.082047 1.703805 17 O 3.685762 6.156291 7.361379 3.718934 1.457402 18 H 1.108360 2.485642 4.781412 1.802961 3.585434 19 H 2.811655 4.940482 5.932649 2.407070 2.473144 16 17 18 19 16 O 0.000000 17 O 2.609334 0.000000 18 H 1.995628 4.505310 0.000000 19 H 2.979190 2.847248 3.898023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395956 0.7306132 0.6014869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9872218726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742851219273E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=6.44D-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 -0.001237574 0.000180803 0.001308753 2 6 -0.000749363 -0.000098589 -0.000317794 3 6 -0.000144209 -0.000434508 -0.001289738 4 6 0.000200531 -0.000338926 -0.001268796 5 6 -0.000047145 -0.000085689 -0.000293318 6 6 -0.000883950 0.000277225 0.001323913 7 1 -0.000039745 -0.000066729 -0.000166241 8 1 -0.000134407 0.000052325 0.000226924 9 1 -0.000078542 -0.000011115 -0.000043538 10 6 -0.000239284 -0.000857103 -0.001202154 11 6 0.000084935 -0.000256356 -0.000814542 12 1 0.000024339 -0.000005890 -0.000040021 13 1 -0.000078542 0.000041791 0.000231456 14 1 -0.000074579 -0.000003381 -0.000056255 15 16 0.001649815 -0.000364619 0.000203704 16 8 0.001311447 -0.000003935 0.000495940 17 8 0.000493945 0.002153375 0.001872574 18 1 0.000010343 -0.000031311 -0.000093292 19 1 -0.000068014 -0.000147366 -0.000077577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153375 RMS 0.000685000 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008102968 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.72198 # 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 -2.845231 -1.110532 -0.338766 2 6 0 -1.613285 -1.557771 0.144935 3 6 0 -0.619229 -0.627499 0.473627 4 6 0 -0.875012 0.755069 0.345530 5 6 0 -2.122410 1.193530 -0.106930 6 6 0 -3.100379 0.259303 -0.463037 7 1 0 0.913458 -2.132448 0.843582 8 1 0 -3.609469 -1.833117 -0.623306 9 1 0 -1.422302 -2.623800 0.250299 10 6 0 0.756363 -1.041022 0.831243 11 6 0 0.275422 1.695419 0.578641 12 1 0 -2.326171 2.259082 -0.205449 13 1 0 -4.061723 0.600083 -0.844172 14 1 0 0.643200 1.672181 1.621803 15 16 0 1.814092 -0.280887 -0.478433 16 8 0 1.344944 1.348520 -0.310358 17 8 0 3.190147 -0.460877 -0.032851 18 1 0 0.055909 2.744760 0.296755 19 1 0 1.061972 -0.701813 1.838767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418344 1.400568 0.000000 4 C 2.798302 2.436086 1.411853 0.000000 5 C 2.425885 2.809324 2.431613 1.397487 0.000000 6 C 1.398925 2.425456 2.796402 2.419054 1.398576 7 H 4.070626 2.683801 2.179648 3.432846 4.602400 8 H 1.089565 2.156562 3.405629 3.887751 3.411536 9 H 2.159098 1.088115 2.163335 3.424230 3.897405 10 C 3.787510 2.520571 1.480252 2.474519 3.763074 11 C 4.295751 3.786629 2.491461 1.504027 2.543915 12 H 3.411964 3.898634 3.421571 2.161364 1.089324 13 H 2.159049 3.410208 3.885141 3.405076 2.157925 14 H 4.874061 4.207785 2.863662 2.185162 3.296396 15 S 4.734671 3.710247 2.635832 2.997233 4.219949 16 O 4.858530 4.171922 2.894349 2.389682 3.476773 17 O 6.077946 4.930288 3.846509 4.259955 5.564693 18 H 4.866598 4.617470 3.443722 2.197239 2.704505 19 H 4.491652 3.280050 2.166926 2.846782 4.185493 6 7 8 9 10 6 C 0.000000 7 H 4.851661 0.000000 8 H 2.159417 4.764265 0.000000 9 H 3.411316 2.459509 2.484364 0.000000 10 C 4.270886 1.102742 4.669434 2.754862 0.000000 11 C 3.813602 3.889710 5.384016 4.652497 2.789843 12 H 2.159830 5.557085 4.309009 4.986705 4.633297 13 H 1.088842 5.921796 2.484710 4.307881 5.358563 14 H 4.511892 3.892796 5.950867 4.960118 2.828297 15 S 4.944095 2.446864 5.643175 4.061347 1.847119 16 O 4.579367 3.692545 5.896351 4.873532 2.712857 17 O 6.346214 2.957296 6.961786 5.102264 2.646985 18 H 4.088634 4.982124 5.936199 5.568545 3.886960 19 H 4.852547 1.749047 5.400371 3.519784 1.106148 11 12 13 14 15 11 C 0.000000 12 H 2.775032 0.000000 13 H 4.694144 2.484429 0.000000 14 H 1.106340 3.535600 5.419108 0.000000 15 S 2.718583 4.864950 5.952738 3.097814 0.000000 16 O 1.433365 3.783810 5.484266 2.080973 1.703912 17 O 3.676840 6.152863 7.373839 3.711435 1.457555 18 H 1.108495 2.482417 4.780820 1.803077 3.584225 19 H 2.820160 4.942189 5.928351 2.420391 2.472303 16 17 18 19 16 O 0.000000 17 O 2.599173 0.000000 18 H 1.994915 4.495353 0.000000 19 H 2.983736 2.844316 3.907535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497698 0.7283351 0.5993503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9104202153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746504984333E-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 -0.001114541 0.000176972 0.001194959 2 6 -0.000706583 -0.000061034 -0.000249797 3 6 -0.000150541 -0.000375144 -0.001167047 4 6 0.000098389 -0.000294336 -0.001071830 5 6 -0.000117007 -0.000068897 -0.000200229 6 6 -0.000812289 0.000263925 0.001178221 7 1 -0.000033536 -0.000052396 -0.000168405 8 1 -0.000115544 0.000050364 0.000205967 9 1 -0.000073939 -0.000007379 -0.000034605 10 6 -0.000192543 -0.000738724 -0.001198886 11 6 0.000023164 -0.000252474 -0.000710639 12 1 0.000014320 -0.000004709 -0.000027477 13 1 -0.000068600 0.000038178 0.000201502 14 1 -0.000059918 -0.000010069 -0.000050660 15 16 0.001918850 -0.000087274 0.000187131 16 8 0.000919163 -0.000055907 0.000227968 17 8 0.000525100 0.001645197 0.001844197 18 1 0.000005625 -0.000027500 -0.000076982 19 1 -0.000059569 -0.000138792 -0.000083388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918850 RMS 0.000621243 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008692379 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 6.99088 # 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 -2.855683 -1.108737 -0.327845 2 6 0 -1.619562 -1.558542 0.142857 3 6 0 -0.620400 -0.630638 0.462932 4 6 0 -0.874141 0.752370 0.336062 5 6 0 -2.123552 1.193350 -0.108342 6 6 0 -3.108123 0.261530 -0.452279 7 1 0 0.909843 -2.139554 0.824386 8 1 0 -3.625217 -1.829682 -0.602063 9 1 0 -1.430209 -2.625016 0.246745 10 6 0 0.754546 -1.047700 0.819617 11 6 0 0.275368 1.693050 0.572170 12 1 0 -2.324842 2.259304 -0.207857 13 1 0 -4.072487 0.604524 -0.823641 14 1 0 0.637357 1.670872 1.617545 15 16 0 1.821095 -0.280795 -0.477918 16 8 0 1.350600 1.347966 -0.309639 17 8 0 3.194370 -0.450444 -0.019334 18 1 0 0.056098 2.742107 0.288606 19 1 0 1.056216 -0.716710 1.831292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418760 1.400636 0.000000 4 C 2.798393 2.435836 1.411804 0.000000 5 C 2.425656 2.808918 2.431616 1.397494 0.000000 6 C 1.398872 2.425420 2.796845 2.419314 1.398556 7 H 4.070554 2.683272 2.179248 3.432824 4.602143 8 H 1.089559 2.156635 3.406002 3.887865 3.411375 9 H 2.158989 1.088124 2.163347 3.424022 3.897016 10 C 3.788687 2.520983 1.480419 2.475217 3.763890 11 C 4.296920 3.787865 2.492761 1.503993 2.543150 12 H 3.411729 3.898252 3.421527 2.161304 1.089347 13 H 2.159095 3.410251 3.885589 3.405318 2.157942 14 H 4.869507 4.206840 2.865664 2.184140 3.290796 15 S 4.751870 3.722382 2.639789 2.999048 4.227285 16 O 4.871195 4.180240 2.897685 2.391890 3.483413 17 O 6.093577 4.942483 3.849353 4.257446 5.566892 18 H 4.866978 4.617863 3.444335 2.196963 2.703163 19 H 4.485367 3.274032 2.165839 2.849594 4.185862 6 7 8 9 10 6 C 0.000000 7 H 4.851714 0.000000 8 H 2.159396 4.764195 0.000000 9 H 3.411184 2.458696 2.484169 0.000000 10 C 4.272237 1.102853 4.670653 2.754862 0.000000 11 C 3.814020 3.892946 5.385446 4.654093 2.793305 12 H 2.159715 5.556858 4.308849 4.986343 4.634070 13 H 1.088831 5.921957 2.484855 4.307817 5.360074 14 H 4.505445 3.901627 5.945593 4.960703 2.835675 15 S 4.959028 2.445682 5.663637 4.073265 1.846420 16 O 4.591394 3.693653 5.911152 4.881296 2.714721 17 O 6.357339 2.963785 6.982023 5.117254 2.648262 18 H 4.088332 4.984631 5.936886 5.569278 3.890043 19 H 4.849058 1.749219 5.392193 3.512083 1.106366 11 12 13 14 15 11 C 0.000000 12 H 2.773117 0.000000 13 H 4.694360 2.484300 0.000000 14 H 1.106498 3.528877 5.411018 0.000000 15 S 2.718092 4.869685 5.969726 3.098581 0.000000 16 O 1.432758 3.788110 5.497889 2.080150 1.703686 17 O 3.669472 6.151421 7.386954 3.703738 1.457726 18 H 1.108606 2.479607 4.780331 1.803188 3.583394 19 H 2.828790 4.944324 5.924350 2.433449 2.471338 16 17 18 19 16 O 0.000000 17 O 2.591919 0.000000 18 H 1.994307 4.487311 0.000000 19 H 2.988835 2.840320 3.917081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599684 0.7258672 0.5971083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8254832361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000518 -0.000208 -0.000055 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749803304315E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.95D-08 Max=1.94D-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 -0.000989852 0.000166582 0.001081939 2 6 -0.000646548 -0.000034955 -0.000209070 3 6 -0.000147386 -0.000321482 -0.001058043 4 6 0.000033489 -0.000252159 -0.000908184 5 6 -0.000158740 -0.000054050 -0.000110986 6 6 -0.000738979 0.000244844 0.001066199 7 1 -0.000029031 -0.000040268 -0.000167914 8 1 -0.000098846 0.000046893 0.000184860 9 1 -0.000067211 -0.000004726 -0.000029522 10 6 -0.000155523 -0.000647596 -0.001179272 11 6 -0.000008087 -0.000238507 -0.000633074 12 1 0.000006702 -0.000003362 -0.000015368 13 1 -0.000060408 0.000034344 0.000178358 14 1 -0.000046025 -0.000013939 -0.000045954 15 16 0.002026844 0.000092174 0.000160506 16 8 0.000634577 -0.000085737 0.000002118 17 8 0.000494076 0.001267299 0.001835543 18 1 0.000002719 -0.000023622 -0.000064547 19 1 -0.000051772 -0.000131733 -0.000087586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026844 RMS 0.000573970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009178761 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 7.25987 # 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 -2.865811 -1.106896 -0.317095 2 6 0 -1.625759 -1.559154 0.140889 3 6 0 -0.621614 -0.633547 0.452333 4 6 0 -0.873714 0.749852 0.327299 5 6 0 -2.125168 1.193267 -0.109003 6 6 0 -3.115791 0.263789 -0.441560 7 1 0 0.906429 -2.146364 0.803680 8 1 0 -3.640278 -1.826257 -0.581370 9 1 0 -1.437945 -2.626053 0.243292 10 6 0 0.752889 -1.054130 0.807212 11 6 0 0.275138 1.690641 0.565799 12 1 0 -2.324253 2.259603 -0.209043 13 1 0 -4.082935 0.608882 -0.803589 14 1 0 0.632530 1.669054 1.612900 15 16 0 1.828956 -0.280145 -0.477477 16 8 0 1.354810 1.347181 -0.310437 17 8 0 3.198580 -0.441580 -0.004626 18 1 0 0.056099 2.739536 0.281110 19 1 0 1.050890 -0.732043 1.823083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419194 1.400733 0.000000 4 C 2.798429 2.435534 1.411729 0.000000 5 C 2.425408 2.808501 2.431670 1.397538 0.000000 6 C 1.398842 2.425399 2.797351 2.419568 1.398519 7 H 4.070188 2.682552 2.178756 3.432771 4.601815 8 H 1.089550 2.156684 3.406381 3.887916 3.411189 9 H 2.158860 1.088133 2.163371 3.423761 3.896612 10 C 3.789702 2.521310 1.480570 2.475985 3.764765 11 C 4.297822 3.788816 2.493769 1.503938 2.542481 12 H 3.411492 3.897852 3.421507 2.161267 1.089365 13 H 2.159157 3.410298 3.886092 3.405566 2.157964 14 H 4.865097 4.205713 2.867362 2.183226 3.285760 15 S 4.769705 3.735412 2.644756 3.002164 4.235778 16 O 4.882231 4.187394 2.900233 2.393706 3.489199 17 O 6.108774 4.954230 3.852213 4.255968 5.570090 18 H 4.867283 4.618121 3.444749 2.196709 2.702048 19 H 4.478998 3.267773 2.164700 2.852627 4.186540 6 7 8 9 10 6 C 0.000000 7 H 4.851568 0.000000 8 H 2.159381 4.763756 0.000000 9 H 3.411067 2.457686 2.483950 0.000000 10 C 4.273526 1.102979 4.671643 2.754759 0.000000 11 C 3.814325 3.895859 5.386562 4.655374 2.796478 12 H 2.159600 5.556569 4.308689 4.985958 4.634911 13 H 1.088817 5.921862 2.485001 4.307753 5.361482 14 H 4.499498 3.909895 5.940447 4.960911 2.842420 15 S 4.974704 2.444421 5.684521 4.086005 1.845914 16 O 4.601869 3.694206 5.924104 4.888014 2.716200 17 O 6.368652 2.968771 7.001424 5.131349 2.648717 18 H 4.088087 4.986798 5.937469 5.569841 3.892839 19 H 4.845773 1.749388 5.383841 3.503899 1.106588 11 12 13 14 15 11 C 0.000000 12 H 2.771449 0.000000 13 H 4.694490 2.484216 0.000000 14 H 1.106624 3.522895 5.403610 0.000000 15 S 2.717861 4.875604 5.987252 3.098466 0.000000 16 O 1.432286 3.791872 5.509751 2.079548 1.703204 17 O 3.663094 6.151411 7.400154 3.695373 1.457916 18 H 1.108696 2.477228 4.779944 1.803294 3.582868 19 H 2.837595 4.946824 5.920612 2.446318 2.470258 16 17 18 19 16 O 0.000000 17 O 2.587020 0.000000 18 H 1.993798 4.480662 0.000000 19 H 2.994569 2.835042 3.926722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699847 0.7233417 0.5948520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7380694749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752824162108E-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=8.54D-08 Max=7.94D-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 -0.000871357 0.000154740 0.000972467 2 6 -0.000580589 -0.000017434 -0.000189701 3 6 -0.000138390 -0.000275419 -0.000960970 4 6 -0.000005321 -0.000215175 -0.000772199 5 6 -0.000179317 -0.000040696 -0.000029645 6 6 -0.000667991 0.000225722 0.000979789 7 1 -0.000025750 -0.000030276 -0.000164623 8 1 -0.000084617 0.000042701 0.000164333 9 1 -0.000059832 -0.000002922 -0.000027537 10 6 -0.000126596 -0.000576657 -0.001143929 11 6 -0.000018784 -0.000220585 -0.000575766 12 1 0.000001349 -0.000002030 -0.000004313 13 1 -0.000053268 0.000030782 0.000160736 14 1 -0.000033489 -0.000015803 -0.000042450 15 16 0.002031608 0.000194022 0.000135920 16 8 0.000429123 -0.000107031 -0.000183234 17 8 0.000426985 0.001001455 0.001826275 18 1 0.000001203 -0.000020227 -0.000055307 19 1 -0.000044967 -0.000125167 -0.000089846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031608 RMS 0.000535694 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009658261 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 7.52894 # 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 -2.875466 -1.105036 -0.306688 2 6 0 -1.631723 -1.559638 0.138880 3 6 0 -0.622823 -0.636231 0.441909 4 6 0 -0.873584 0.747526 0.319243 5 6 0 -2.127114 1.193280 -0.108865 6 6 0 -3.123268 0.266060 -0.430833 7 1 0 0.903174 -2.152900 0.781896 8 1 0 -3.654474 -1.822872 -0.561551 9 1 0 -1.445304 -2.626943 0.239669 10 6 0 0.751371 -1.060350 0.794280 11 6 0 0.274883 1.688245 0.559469 12 1 0 -2.324272 2.259985 -0.208927 13 1 0 -4.093006 0.613149 -0.783858 14 1 0 0.628823 1.666900 1.607851 15 16 0 1.837326 -0.279135 -0.477110 16 8 0 1.357811 1.346180 -0.312698 17 8 0 3.202518 -0.433881 0.011177 18 1 0 0.056030 2.737073 0.274109 19 1 0 1.046003 -0.747688 1.814316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419624 1.400852 0.000000 4 C 2.798448 2.435223 1.411634 0.000000 5 C 2.425164 2.808085 2.431738 1.397609 0.000000 6 C 1.398829 2.425376 2.797862 2.419814 1.398472 7 H 4.069540 2.681628 2.178197 3.432694 4.601415 8 H 1.089539 2.156715 3.406752 3.887942 3.411001 9 H 2.158719 1.088141 2.163403 3.423483 3.896208 10 C 3.790525 2.521502 1.480693 2.476803 3.765660 11 C 4.298529 3.789562 2.494571 1.503874 2.541899 12 H 3.411267 3.897450 3.421489 2.161248 1.089378 13 H 2.159226 3.410332 3.886596 3.405814 2.157985 14 H 4.860981 4.204579 2.868876 2.182426 3.281252 15 S 4.787648 3.748791 2.650367 3.006201 4.245044 16 O 4.891741 4.193448 2.902118 2.395174 3.494227 17 O 6.123184 4.965231 3.854829 4.255025 5.573782 18 H 4.867525 4.618280 3.445022 2.196478 2.701126 19 H 4.472614 3.261374 2.163539 2.855822 4.187439 6 7 8 9 10 6 C 0.000000 7 H 4.851217 0.000000 8 H 2.159376 4.762974 0.000000 9 H 3.410953 2.456435 2.483730 0.000000 10 C 4.274703 1.103116 4.672386 2.754485 0.000000 11 C 3.814543 3.898541 5.387437 4.656411 2.799456 12 H 2.159485 5.556231 4.308538 4.985568 4.635799 13 H 1.088802 5.921523 2.485142 4.307683 5.362752 14 H 4.494082 3.917696 5.935608 4.960949 2.848650 15 S 4.990678 2.443099 5.705272 4.098979 1.845543 16 O 4.610930 3.694373 5.935303 4.893696 2.717454 17 O 6.379722 2.972544 7.019662 5.144315 2.648365 18 H 4.087882 4.988721 5.937951 5.570265 3.895446 19 H 4.842643 1.749547 5.375430 3.495386 1.106815 11 12 13 14 15 11 C 0.000000 12 H 2.770005 0.000000 13 H 4.694552 2.484157 0.000000 14 H 1.106723 3.517557 5.396882 0.000000 15 S 2.717777 4.882413 6.004924 3.097514 0.000000 16 O 1.431927 3.795200 5.520030 2.079132 1.702532 17 O 3.657197 6.152299 7.413031 3.685995 1.458122 18 H 1.108768 2.475232 4.779628 1.803394 3.582577 19 H 2.846583 4.949582 5.917077 2.459045 2.469082 16 17 18 19 16 O 0.000000 17 O 2.583884 0.000000 18 H 1.993379 4.474871 0.000000 19 H 3.000949 2.828488 3.936476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797096 0.7208493 0.5926458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6524209340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000469 -0.000211 -0.000091 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755618233846E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=9.17D-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 -0.000763096 0.000144102 0.000868727 2 6 -0.000515859 -0.000005659 -0.000185176 3 6 -0.000126341 -0.000236875 -0.000874575 4 6 -0.000027255 -0.000183972 -0.000658376 5 6 -0.000185516 -0.000028533 0.000042239 6 6 -0.000601547 0.000209175 0.000911270 7 1 -0.000023315 -0.000022239 -0.000159045 8 1 -0.000072668 0.000038412 0.000144979 9 1 -0.000052705 -0.000001674 -0.000027699 10 6 -0.000104015 -0.000520427 -0.001096168 11 6 -0.000017271 -0.000202290 -0.000532699 12 1 -0.000002159 -0.000000833 0.000005487 13 1 -0.000046800 0.000027691 0.000147156 14 1 -0.000022541 -0.000016358 -0.000040060 15 16 0.001976415 0.000239184 0.000119828 16 8 0.000278618 -0.000126585 -0.000332928 17 8 0.000344690 0.000823085 0.001805848 18 1 0.000000650 -0.000017469 -0.000048501 19 1 -0.000039283 -0.000118735 -0.000090306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976415 RMS 0.000502542 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010190330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.79806 # 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 -2.884578 -1.103165 -0.296736 2 6 0 -1.637371 -1.560015 0.136709 3 6 0 -0.623993 -0.638712 0.431701 4 6 0 -0.873637 0.745384 0.311873 5 6 0 -2.129274 1.193393 -0.107915 6 6 0 -3.130485 0.268347 -0.420060 7 1 0 0.900038 -2.159191 0.759417 8 1 0 -3.667743 -1.819523 -0.542808 9 1 0 -1.452188 -2.627716 0.235654 10 6 0 0.749971 -1.066401 0.781035 11 6 0 0.274703 1.685889 0.553130 12 1 0 -2.324769 2.260461 -0.207485 13 1 0 -4.102673 0.617353 -0.764306 14 1 0 0.626268 1.664541 1.602391 15 16 0 1.845961 -0.277940 -0.476792 16 8 0 1.359798 1.344945 -0.316334 17 8 0 3.206039 -0.426947 0.027930 18 1 0 0.055977 2.734716 0.267453 19 1 0 1.041517 -0.763537 1.805154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420037 1.400983 0.000000 4 C 2.798468 2.434920 1.411525 0.000000 5 C 2.424936 2.807680 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798349 2.420052 1.398417 7 H 4.068657 2.680526 2.177596 3.432605 4.600958 8 H 1.089527 2.156733 3.407110 3.887963 3.410819 9 H 2.158573 1.088149 2.163441 3.423205 3.895813 10 C 3.791159 2.521550 1.480787 2.477656 3.766557 11 C 4.299087 3.790162 2.495230 1.503808 2.541384 12 H 3.411060 3.897053 3.421462 2.161244 1.089388 13 H 2.159296 3.410348 3.887075 3.406057 2.158003 14 H 4.857254 4.203575 2.870303 2.181742 3.277214 15 S 4.805353 3.762140 2.656349 3.010880 4.254807 16 O 4.899832 4.198459 2.903426 2.396320 3.498575 17 O 6.136635 4.975369 3.857074 4.254261 5.577590 18 H 4.867700 4.618358 3.445193 2.196269 2.700351 19 H 4.466264 3.254924 2.162378 2.859116 4.188475 6 7 8 9 10 6 C 0.000000 7 H 4.850693 0.000000 8 H 2.159379 4.761910 0.000000 9 H 3.410839 2.454956 2.483518 0.000000 10 C 4.275760 1.103258 4.672896 2.754025 0.000000 11 C 3.814686 3.901056 5.388124 4.657266 2.802306 12 H 2.159372 5.555862 4.308398 4.985182 4.636724 13 H 1.088788 5.920983 2.485275 4.307605 5.363885 14 H 4.489193 3.925109 5.931198 4.960989 2.854465 15 S 5.006662 2.441739 5.725537 4.111790 1.845262 16 O 4.618708 3.694265 5.944857 4.898366 2.718583 17 O 6.390279 2.975464 7.036611 5.156124 2.647326 18 H 4.087688 4.990470 5.938325 5.570570 3.897933 19 H 4.839624 1.749696 5.367045 3.486698 1.107044 11 12 13 14 15 11 C 0.000000 12 H 2.768740 0.000000 13 H 4.694553 2.484109 0.000000 14 H 1.106798 3.512747 5.390801 0.000000 15 S 2.717760 4.889887 6.022496 3.095785 0.000000 16 O 1.431658 3.798164 5.528893 2.078873 1.701722 17 O 3.651389 6.153650 7.425326 3.675386 1.458341 18 H 1.108824 2.473547 4.779343 1.803487 3.582463 19 H 2.855741 4.952490 5.913685 2.471660 2.467835 16 17 18 19 16 O 0.000000 17 O 2.582000 0.000000 18 H 1.993043 4.469494 0.000000 19 H 3.007941 2.820811 3.946338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890981 0.7184443 0.5905298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5712810118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000437 -0.000209 -0.000107 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758219657502E-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=2.65D-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 -0.000666546 0.000135527 0.000772110 2 6 -0.000456149 0.000002463 -0.000189786 3 6 -0.000113156 -0.000204852 -0.000797588 4 6 -0.000038803 -0.000158130 -0.000562181 5 6 -0.000182632 -0.000017440 0.000104419 6 6 -0.000540630 0.000195742 0.000854731 7 1 -0.000021450 -0.000015869 -0.000151893 8 1 -0.000062670 0.000034386 0.000127129 9 1 -0.000046268 -0.000000748 -0.000029154 10 6 -0.000086252 -0.000474847 -0.001040139 11 6 -0.000009265 -0.000185426 -0.000499145 12 1 -0.000004274 0.000000161 0.000014006 13 1 -0.000040869 0.000025080 0.000136366 14 1 -0.000013181 -0.000016127 -0.000038530 15 16 0.001889725 0.000246173 0.000113495 16 8 0.000165868 -0.000146856 -0.000452337 17 8 0.000260499 0.000708438 0.001771272 18 1 0.000000718 -0.000015310 -0.000043446 19 1 -0.000034664 -0.000112367 -0.000089329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889725 RMS 0.000472784 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010790104 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.06722 # 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 -2.893126 -1.101274 -0.287309 2 6 0 -1.642671 -1.560302 0.134284 3 6 0 -0.625105 -0.641019 0.421732 4 6 0 -0.873797 0.743408 0.305158 5 6 0 -2.131560 1.193611 -0.106165 6 6 0 -3.137409 0.270666 -0.409217 7 1 0 0.896984 -2.165265 0.736549 8 1 0 -3.680086 -1.816197 -0.525258 9 1 0 -1.458569 -2.628393 0.231089 10 6 0 0.748670 -1.072317 0.767649 11 6 0 0.274660 1.683578 0.546749 12 1 0 -2.325622 2.261041 -0.204733 13 1 0 -4.111928 0.621528 -0.744833 14 1 0 0.624849 1.662072 1.596525 15 16 0 1.854698 -0.276694 -0.476486 16 8 0 1.360923 1.343444 -0.321250 17 8 0 3.209069 -0.420437 0.045471 18 1 0 0.056003 2.732450 0.261019 19 1 0 1.037374 -0.779501 1.795737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420432 1.401124 0.000000 4 C 2.798492 2.434634 1.411408 0.000000 5 C 2.424725 2.807287 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798806 2.420280 1.398356 7 H 4.067591 2.679282 2.176969 3.432512 4.600466 8 H 1.089514 2.156742 3.407454 3.887985 3.410647 9 H 2.158422 1.088156 2.163484 3.422935 3.895429 10 C 3.791629 2.521466 1.480856 2.478538 3.767453 11 C 4.299526 3.790652 2.495788 1.503742 2.540917 12 H 3.410871 3.896667 3.421427 2.161249 1.089396 13 H 2.159364 3.410346 3.887523 3.406293 2.158016 14 H 4.853974 4.202795 2.871716 2.181172 3.273591 15 S 4.822608 3.775219 2.662508 3.016001 4.264878 16 O 4.906600 4.202479 2.904207 2.397165 3.502306 17 O 6.149070 4.984632 3.858901 4.253441 5.581259 18 H 4.867799 4.618363 3.445291 2.196080 2.699682 19 H 4.459984 3.248495 2.161228 2.862455 4.189575 6 7 8 9 10 6 C 0.000000 7 H 4.850038 0.000000 8 H 2.159389 4.760627 0.000000 9 H 3.410724 2.453286 2.483316 0.000000 10 C 4.276707 1.103404 4.673205 2.753393 0.000000 11 C 3.814762 3.903448 5.388659 4.657985 2.805074 12 H 2.159260 5.555483 4.308269 4.984806 4.637679 13 H 1.088774 5.920297 2.485399 4.307520 5.364897 14 H 4.484818 3.932191 5.927291 4.961163 2.859939 15 S 5.022476 2.440362 5.745109 4.124184 1.845043 16 O 4.625319 3.693943 5.952875 4.902051 2.719643 17 O 6.400167 2.977876 7.052257 5.166853 2.645761 18 H 4.087478 4.992093 5.938584 5.570769 3.900348 19 H 4.836681 1.749838 5.358749 3.477968 1.107275 11 12 13 14 15 11 C 0.000000 12 H 2.767608 0.000000 13 H 4.694496 2.484069 0.000000 14 H 1.106853 3.508357 5.385327 0.000000 15 S 2.717756 4.897859 6.039821 3.093335 0.000000 16 O 1.431461 3.800812 5.536486 2.078747 1.700812 17 O 3.645396 6.155138 7.436885 3.663442 1.458568 18 H 1.108866 2.472102 4.779056 1.803571 3.582481 19 H 2.865041 4.955453 5.910389 2.484178 2.466542 16 17 18 19 16 O 0.000000 17 O 2.580970 0.000000 18 H 1.992785 4.464189 0.000000 19 H 3.015495 2.812226 3.956292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981388 0.7161551 0.5885267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4962224142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760653204865E-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 -0.000581723 0.000129036 0.000683338 2 6 -0.000402879 0.000008256 -0.000199052 3 6 -0.000100085 -0.000178233 -0.000728837 4 6 -0.000044068 -0.000136806 -0.000480214 5 6 -0.000174229 -0.000007471 0.000157221 6 6 -0.000485488 0.000184862 0.000806106 7 1 -0.000019967 -0.000010857 -0.000143846 8 1 -0.000054318 0.000030764 0.000110922 9 1 -0.000040681 0.000000033 -0.000031216 10 6 -0.000072049 -0.000437019 -0.000979773 11 6 0.000001688 -0.000170643 -0.000471832 12 1 -0.000005382 0.000000929 0.000021299 13 1 -0.000035423 0.000022864 0.000127454 14 1 -0.000005299 -0.000015470 -0.000037621 15 16 0.001788627 0.000229669 0.000115177 16 8 0.000079745 -0.000167958 -0.000546048 17 8 0.000181318 0.000637818 0.001723852 18 1 0.000001153 -0.000013656 -0.000039621 19 1 -0.000030939 -0.000106118 -0.000087307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788627 RMS 0.000445682 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011439125 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.33639 # 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 -2.901117 -1.099354 -0.278448 2 6 0 -1.647619 -1.560508 0.131553 3 6 0 -0.626148 -0.643176 0.412012 4 6 0 -0.874010 0.741576 0.299064 5 6 0 -2.133905 1.193933 -0.103644 6 6 0 -3.144022 0.273030 -0.398298 7 1 0 0.893987 -2.171144 0.713530 8 1 0 -3.691536 -1.812878 -0.508955 9 1 0 -1.464459 -2.628991 0.225881 10 6 0 0.747452 -1.078126 0.754254 11 6 0 0.274793 1.681310 0.540305 12 1 0 -2.326732 2.261731 -0.200712 13 1 0 -4.120768 0.625707 -0.725384 14 1 0 0.624521 1.659562 1.590269 15 16 0 1.863431 -0.275496 -0.476159 16 8 0 1.361304 1.341648 -0.327340 17 8 0 3.211580 -0.414087 0.063641 18 1 0 0.056150 2.730256 0.254716 19 1 0 1.033516 -0.795509 1.786177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420809 1.401270 0.000000 4 C 2.798519 2.434363 1.411286 0.000000 5 C 2.424528 2.806909 2.431912 1.397904 0.000000 6 C 1.398859 2.425247 2.799236 2.420496 1.398291 7 H 4.066395 2.677934 2.176330 3.432424 4.599961 8 H 1.089501 2.156742 3.407783 3.888005 3.410485 9 H 2.158268 1.088164 2.163532 3.422675 3.895060 10 C 3.791963 2.521272 1.480908 2.479446 3.768349 11 C 4.299867 3.791059 2.496275 1.503677 2.540478 12 H 3.410697 3.896293 3.421388 2.161260 1.089402 13 H 2.159430 3.410329 3.887943 3.406517 2.158025 14 H 4.851169 4.202300 2.873163 2.180711 3.270331 15 S 4.839292 3.787881 2.668715 3.021422 4.275123 16 O 4.912139 4.205557 2.904502 2.397727 3.505473 17 O 6.160493 4.993066 3.860311 4.252414 5.584614 18 H 4.867813 4.618296 3.445332 2.195908 2.699083 19 H 4.453800 3.242143 2.160097 2.865796 4.190687 6 7 8 9 10 6 C 0.000000 7 H 4.849295 0.000000 8 H 2.159405 4.759185 0.000000 9 H 3.410609 2.451467 2.483122 0.000000 10 C 4.277565 1.103549 4.673347 2.752619 0.000000 11 C 3.814776 3.905741 5.389069 4.658600 2.807787 12 H 2.159151 5.555110 4.308148 4.984441 4.638664 13 H 1.088761 5.919512 2.485514 4.307428 5.365813 14 H 4.480935 3.938984 5.923928 4.961560 2.865130 15 S 5.038008 2.438988 5.763877 4.136019 1.844869 16 O 4.630867 3.693441 5.959464 4.904789 2.720655 17 O 6.409305 2.980074 7.066646 5.176626 2.643827 18 H 4.087234 4.993617 5.938722 5.570872 3.902719 19 H 4.833790 1.749975 5.350588 3.469303 1.107506 11 12 13 14 15 11 C 0.000000 12 H 2.766572 0.000000 13 H 4.694382 2.484034 0.000000 14 H 1.106891 3.504299 5.380416 0.000000 15 S 2.717731 4.906206 6.056808 3.090222 0.000000 16 O 1.431322 3.803182 5.542935 2.078735 1.699833 17 O 3.639041 6.156523 7.447621 3.650135 1.458800 18 H 1.108897 2.470841 4.778742 1.803645 3.582595 19 H 2.874455 4.958397 5.907152 2.496603 2.465225 16 17 18 19 16 O 0.000000 17 O 2.580502 0.000000 18 H 1.992598 4.458715 0.000000 19 H 3.023546 2.802958 3.966313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068342 0.7139945 0.5866479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4280278832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762938215051E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=9.88D-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 -0.000507885 0.000124165 0.000602812 2 6 -0.000356296 0.000012517 -0.000209828 3 6 -0.000087747 -0.000155967 -0.000667303 4 6 -0.000045485 -0.000119229 -0.000410076 5 6 -0.000162657 0.000001265 0.000201150 6 6 -0.000435837 0.000175752 0.000762819 7 1 -0.000018732 -0.000006916 -0.000135445 8 1 -0.000047330 0.000027590 0.000096394 9 1 -0.000035930 0.000000755 -0.000033413 10 6 -0.000060494 -0.000404959 -0.000918249 11 6 0.000013545 -0.000157973 -0.000448659 12 1 -0.000005772 0.000001450 0.000027418 13 1 -0.000030456 0.000020946 0.000119804 14 1 0.000001233 -0.000014598 -0.000037141 15 16 0.001682929 0.000200601 0.000122241 16 8 0.000013228 -0.000188998 -0.000617734 17 8 0.000109827 0.000596063 0.001666468 18 1 0.000001785 -0.000012401 -0.000036656 19 1 -0.000027927 -0.000100063 -0.000084602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682929 RMS 0.000420880 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012118272 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.60558 # 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 -2.908573 -1.097399 -0.270168 2 6 0 -1.652226 -1.560642 0.128490 3 6 0 -0.627118 -0.645205 0.402546 4 6 0 -0.874240 0.739870 0.293555 5 6 0 -2.136258 1.194357 -0.100393 6 6 0 -3.150316 0.275448 -0.387308 7 1 0 0.891026 -2.176848 0.690530 8 1 0 -3.702147 -1.809554 -0.493910 9 1 0 -1.469891 -2.629519 0.219988 10 6 0 0.746306 -1.083849 0.740946 11 6 0 0.275119 1.679080 0.533788 12 1 0 -2.328014 2.262530 -0.195486 13 1 0 -4.129197 0.629910 -0.705935 14 1 0 0.625220 1.657056 1.583645 15 16 0 1.872088 -0.274409 -0.475787 16 8 0 1.361041 1.339535 -0.334490 17 8 0 3.213566 -0.407708 0.082293 18 1 0 0.056445 2.728116 0.248474 19 1 0 1.029892 -0.811508 1.776556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421170 1.401420 0.000000 4 C 2.798545 2.434104 1.411163 0.000000 5 C 2.424344 2.806545 2.431963 1.398014 0.000000 6 C 1.398882 2.425190 2.799643 2.420699 1.398223 7 H 4.065109 2.676515 2.175690 3.432346 4.599461 8 H 1.089488 2.156737 3.408100 3.888022 3.410329 9 H 2.158112 1.088171 2.163584 3.422425 3.894704 10 C 3.792186 2.520990 1.480950 2.480378 3.769250 11 C 4.300125 3.791401 2.496709 1.503613 2.540055 12 H 3.410536 3.895933 3.421347 2.161276 1.089406 13 H 2.159493 3.410303 3.888342 3.406731 2.158028 14 H 4.848850 4.202121 2.874674 2.180354 3.267390 15 S 4.855339 3.800044 2.674881 3.027040 4.285445 16 O 4.916542 4.207749 2.904340 2.398024 3.508130 17 O 6.170939 5.000733 3.861324 4.251085 5.587540 18 H 4.867740 4.618159 3.445329 2.195753 2.698531 19 H 4.447733 3.235906 2.158991 2.869109 4.191771 6 7 8 9 10 6 C 0.000000 7 H 4.848499 0.000000 8 H 2.159425 4.757630 0.000000 9 H 3.410494 2.449541 2.482933 0.000000 10 C 4.278353 1.103691 4.673355 2.751731 0.000000 11 C 3.814735 3.907953 5.389376 4.659137 2.810464 12 H 2.159044 5.554757 4.308035 4.984088 4.639677 13 H 1.088748 5.918669 2.485621 4.307333 5.366652 14 H 4.477519 3.945520 5.921126 4.962235 2.870081 15 S 5.053189 2.437633 5.781790 4.147225 1.844727 16 O 4.635451 3.692768 5.964733 4.906629 2.721627 17 O 6.417649 2.982281 7.079849 5.185574 2.641660 18 H 4.086944 4.995059 5.938737 5.570885 3.905062 19 H 4.830935 1.750112 5.342594 3.460779 1.107737 11 12 13 14 15 11 C 0.000000 12 H 2.765602 0.000000 13 H 4.694216 2.484002 0.000000 14 H 1.106913 3.500500 5.376029 0.000000 15 S 2.717660 4.914824 6.073400 3.086503 0.000000 16 O 1.431232 3.805308 5.548355 2.078821 1.698809 17 O 3.632218 6.157633 7.457488 3.635498 1.459035 18 H 1.108918 2.469720 4.778385 1.803706 3.582774 19 H 2.883953 4.961270 5.903952 2.508941 2.463903 16 17 18 19 16 O 0.000000 17 O 2.580391 0.000000 18 H 1.992479 4.452911 0.000000 19 H 3.032023 2.793209 3.976377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151907 0.7119663 0.5848979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3669777944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765090464438E-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=1.25D-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=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-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 -0.000443968 0.000120396 0.000530638 2 6 -0.000315983 0.000015717 -0.000220031 3 6 -0.000076458 -0.000137236 -0.000612125 4 6 -0.000044482 -0.000104715 -0.000350063 5 6 -0.000149376 0.000008641 0.000236735 6 6 -0.000391219 0.000167677 0.000723284 7 1 -0.000017659 -0.000003802 -0.000127087 8 1 -0.000041464 0.000024851 0.000083524 9 1 -0.000031934 0.000001466 -0.000035433 10 6 -0.000050895 -0.000377304 -0.000857919 11 6 0.000025130 -0.000147134 -0.000428337 12 1 -0.000005660 0.000001723 0.000032427 13 1 -0.000025954 0.000019237 0.000113025 14 1 0.000006545 -0.000013631 -0.000036947 15 16 0.001578000 0.000166495 0.000132246 16 8 -0.000038082 -0.000208821 -0.000670234 17 8 0.000046421 0.000572160 0.001602108 18 1 0.000002498 -0.000011445 -0.000034309 19 1 -0.000025459 -0.000094275 -0.000081503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602108 RMS 0.000398108 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012810881 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.87477 # 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 -2.915526 -1.095406 -0.262463 2 6 0 -1.656514 -1.560709 0.125093 3 6 0 -0.628011 -0.647127 0.393335 4 6 0 -0.874461 0.738271 0.288589 5 6 0 -2.138580 1.194876 -0.096468 6 6 0 -3.156292 0.277922 -0.376263 7 1 0 0.888092 -2.182392 0.667665 8 1 0 -3.711980 -1.806218 -0.480095 9 1 0 -1.474909 -2.629985 0.213416 10 6 0 0.745223 -1.089501 0.727788 11 6 0 0.275643 1.676882 0.527196 12 1 0 -2.329400 2.263433 -0.189140 13 1 0 -4.137217 0.634147 -0.686484 14 1 0 0.626864 1.654592 1.576683 15 16 0 1.880624 -0.273470 -0.475350 16 8 0 1.360224 1.337099 -0.342584 17 8 0 3.215032 -0.401172 0.101299 18 1 0 0.056901 2.726014 0.242241 19 1 0 1.026462 -0.827462 1.766936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421518 1.401573 0.000000 4 C 2.798567 2.433855 1.411040 0.000000 5 C 2.424168 2.806195 2.432016 1.398126 0.000000 6 C 1.398910 2.425131 2.800036 2.420889 1.398152 7 H 4.063765 2.675051 2.175056 3.432282 4.598977 8 H 1.089475 2.156726 3.408406 3.888034 3.410179 9 H 2.157955 1.088178 2.163639 3.422183 3.894361 10 C 3.792322 2.520638 1.480988 2.481334 3.770159 11 C 4.300314 3.791691 2.497104 1.503550 2.539638 12 H 3.410384 3.895585 3.421309 2.161294 1.089410 13 H 2.159555 3.410270 3.888727 3.406933 2.158028 14 H 4.847006 4.202273 2.876271 2.180093 3.264729 15 S 4.870724 3.811675 2.680948 3.032773 4.295765 16 O 4.919912 4.209124 2.903757 2.398080 3.510332 17 O 6.180454 5.007700 3.861963 4.249395 5.589959 18 H 4.867576 4.617955 3.445288 2.195611 2.698008 19 H 4.441793 3.229808 2.157911 2.872374 4.192806 6 7 8 9 10 6 C 0.000000 7 H 4.847678 0.000000 8 H 2.159446 4.755999 0.000000 9 H 3.410381 2.447541 2.482748 0.000000 10 C 4.279088 1.103828 4.673255 2.750755 0.000000 11 C 3.814644 3.910092 5.389597 4.659613 2.813115 12 H 2.158940 5.554433 4.307928 4.983748 4.640714 13 H 1.088736 5.917799 2.485720 4.307234 5.367434 14 H 4.474538 3.951835 5.918877 4.963219 2.874836 15 S 5.067976 2.436306 5.798841 4.157783 1.844610 16 O 4.639171 3.691927 5.968802 4.907633 2.722556 17 O 6.425185 2.984655 7.091943 5.193815 2.639364 18 H 4.086602 4.996430 5.938632 5.570816 3.907390 19 H 4.828106 1.750251 5.334786 3.452444 1.107966 11 12 13 14 15 11 C 0.000000 12 H 2.764675 0.000000 13 H 4.694002 2.483974 0.000000 14 H 1.106921 3.496900 5.372123 0.000000 15 S 2.717524 4.923626 6.089561 3.082235 0.000000 16 O 1.431182 3.807225 5.552861 2.078990 1.697756 17 O 3.624873 6.158344 7.466462 3.619604 1.459272 18 H 1.108930 2.468705 4.777977 1.803756 3.582988 19 H 2.893514 4.964038 5.900776 2.521204 2.462589 16 17 18 19 16 O 0.000000 17 O 2.580491 0.000000 18 H 1.992424 4.446678 0.000000 19 H 3.040854 2.783147 3.986469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232145 0.7100693 0.5832766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3130364788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767122941475E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=4.77D-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=1.37D-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 -0.000388836 0.000117292 0.000466709 2 6 -0.000281255 0.000018127 -0.000228373 3 6 -0.000066304 -0.000121429 -0.000562659 4 6 -0.000041913 -0.000092663 -0.000298912 5 6 -0.000135295 0.000014570 0.000264559 6 6 -0.000351134 0.000160057 0.000686507 7 1 -0.000016691 -0.000001305 -0.000119030 8 1 -0.000036517 0.000022512 0.000072252 9 1 -0.000028592 0.000002181 -0.000037083 10 6 -0.000042819 -0.000353105 -0.000800258 11 6 0.000035730 -0.000137744 -0.000410052 12 1 -0.000005205 0.000001769 0.000036382 13 1 -0.000021885 0.000017670 0.000106866 14 1 0.000010754 -0.000012621 -0.000036917 15 16 0.001476428 0.000132214 0.000143207 16 8 -0.000077018 -0.000226397 -0.000705853 17 8 -0.000009249 0.000558407 0.001533321 18 1 0.000003208 -0.000010714 -0.000032423 19 1 -0.000023405 -0.000088821 -0.000078244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533321 RMS 0.000377077 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013511444 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.14397 # 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 -2.922011 -1.093374 -0.255307 2 6 0 -1.660510 -1.560717 0.121380 3 6 0 -0.628829 -0.648957 0.384371 4 6 0 -0.874651 0.736762 0.284119 5 6 0 -2.140840 1.195479 -0.091930 6 6 0 -3.161956 0.280449 -0.365175 7 1 0 0.885179 -2.187789 0.645001 8 1 0 -3.721103 -1.802866 -0.467446 9 1 0 -1.479559 -2.630394 0.206202 10 6 0 0.744197 -1.095096 0.714817 11 6 0 0.276363 1.674714 0.520528 12 1 0 -2.330830 2.264428 -0.181773 13 1 0 -4.144837 0.638419 -0.667039 14 1 0 0.629358 1.652200 1.569411 15 16 0 1.889008 -0.272692 -0.474839 16 8 0 1.358937 1.334344 -0.351494 17 8 0 3.215985 -0.394403 0.120550 18 1 0 0.057523 2.723937 0.235973 19 1 0 1.023193 -0.843353 1.757351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421855 1.401726 0.000000 4 C 2.798582 2.433612 1.410920 0.000000 5 C 2.423999 2.805857 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800419 2.421068 1.398078 7 H 4.062388 2.673561 2.174432 3.432235 4.598517 8 H 1.089463 2.156710 3.408704 3.888040 3.410032 9 H 2.157797 1.088185 2.163696 3.421947 3.894031 10 C 3.792390 2.520235 1.481025 2.482312 3.771076 11 C 4.300445 3.791940 2.497470 1.503488 2.539220 12 H 3.410240 3.895249 3.421277 2.161314 1.089413 13 H 2.159614 3.410233 3.889102 3.407124 2.158025 14 H 4.845616 4.202752 2.877964 2.179919 3.262307 15 S 4.885450 3.822768 2.686879 3.038556 4.306021 16 O 4.922356 4.209757 2.902791 2.397921 3.512136 17 O 6.189090 5.014029 3.862253 4.247304 5.591820 18 H 4.867324 4.617686 3.445216 2.195480 2.697499 19 H 4.435983 3.223861 2.156860 2.875585 4.193779 6 7 8 9 10 6 C 0.000000 7 H 4.846850 0.000000 8 H 2.159469 4.754319 0.000000 9 H 3.410269 2.445492 2.482564 0.000000 10 C 4.279782 1.103960 4.673071 2.749712 0.000000 11 C 3.814509 3.912170 5.389749 4.660044 2.815752 12 H 2.158838 5.554143 4.307824 4.983419 4.641774 13 H 1.088724 5.916922 2.485812 4.307133 5.368170 14 H 4.471956 3.957966 5.917160 4.964523 2.879437 15 S 5.082344 2.435017 5.815052 4.167711 1.844511 16 O 4.642129 3.690917 5.971796 4.907875 2.723436 17 O 6.431912 2.987296 7.103007 5.201455 2.637018 18 H 4.086203 4.997737 5.938414 5.570670 3.909709 19 H 4.825300 1.750394 5.327170 3.444322 1.108194 11 12 13 14 15 11 C 0.000000 12 H 2.763774 0.000000 13 H 4.693744 2.483951 0.000000 14 H 1.106918 3.493449 5.368650 0.000000 15 S 2.717309 4.932535 6.105272 3.077480 0.000000 16 O 1.431168 3.808969 5.556565 2.079229 1.696689 17 O 3.616988 6.158566 7.474538 3.602558 1.459510 18 H 1.108933 2.467770 4.777514 1.803794 3.583208 19 H 2.903127 4.966687 5.897615 2.533419 2.461293 16 17 18 19 16 O 0.000000 17 O 2.580701 0.000000 18 H 1.992427 4.439961 0.000000 19 H 3.049970 2.772907 3.996582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309117 0.7082990 0.5817809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659542554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769046151640E-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 -0.000341363 0.000114476 0.000410727 2 6 -0.000251418 0.000019939 -0.000234192 3 6 -0.000057278 -0.000108053 -0.000518263 4 6 -0.000038346 -0.000082618 -0.000255638 5 6 -0.000121017 0.000019028 0.000285202 6 6 -0.000315087 0.000152549 0.000651851 7 1 -0.000015796 0.000000756 -0.000111426 8 1 -0.000032311 0.000020528 0.000062489 9 1 -0.000025798 0.000002895 -0.000038264 10 6 -0.000035919 -0.000331675 -0.000746140 11 6 0.000044943 -0.000129434 -0.000393271 12 1 -0.000004519 0.000001615 0.000039347 13 1 -0.000018214 0.000016199 0.000101171 14 1 0.000013969 -0.000011591 -0.000036948 15 16 0.001379758 0.000100597 0.000154073 16 8 -0.000105556 -0.000240985 -0.000726569 17 8 -0.000058229 0.000549650 0.001461750 18 1 0.000003860 -0.000010143 -0.000030898 19 1 -0.000021678 -0.000083732 -0.000075001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461750 RMS 0.000357492 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014233919 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.41319 # 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 -2.928071 -1.091306 -0.248662 2 6 0 -1.664242 -1.560671 0.117376 3 6 0 -0.629574 -0.650710 0.375641 4 6 0 -0.874795 0.735328 0.280090 5 6 0 -2.143013 1.196153 -0.086848 6 6 0 -3.167316 0.283021 -0.354060 7 1 0 0.882284 -2.193052 0.622562 8 1 0 -3.729590 -1.799498 -0.455874 9 1 0 -1.483893 -2.630750 0.198401 10 6 0 0.743222 -1.100646 0.702045 11 6 0 0.277267 1.672573 0.513782 12 1 0 -2.332257 2.265500 -0.173497 13 1 0 -4.152069 0.642721 -0.647609 14 1 0 0.632597 1.649907 1.561860 15 16 0 1.897222 -0.272076 -0.474249 16 8 0 1.357264 1.331286 -0.361096 17 8 0 3.216436 -0.387361 0.139958 18 1 0 0.058304 2.721876 0.229630 19 1 0 1.020059 -0.859178 1.747821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422183 1.401880 0.000000 4 C 2.798591 2.433374 1.410803 0.000000 5 C 2.423834 2.805531 2.432138 1.398349 0.000000 6 C 1.398972 2.425012 2.800795 2.421235 1.398002 7 H 4.060995 2.672062 2.173822 3.432203 4.598085 8 H 1.089452 2.156691 3.408993 3.888038 3.409888 9 H 2.157638 1.088191 2.163754 3.421718 3.893712 10 C 3.792404 2.519790 1.481064 2.483310 3.772001 11 C 4.300528 3.792157 2.497816 1.503425 2.538796 12 H 3.410101 3.894924 3.421252 2.161334 1.089415 13 H 2.159672 3.410194 3.889471 3.407305 2.158019 14 H 4.844646 4.203547 2.879762 2.179822 3.260083 15 S 4.899539 3.833343 2.692651 3.044334 4.316164 16 O 4.923992 4.209733 2.901485 2.397577 3.513604 17 O 6.196897 5.019780 3.862213 4.244790 5.593090 18 H 4.866987 4.617356 3.445117 2.195358 2.696996 19 H 4.430300 3.218060 2.155835 2.878742 4.194690 6 7 8 9 10 6 C 0.000000 7 H 4.846028 0.000000 8 H 2.159491 4.752609 0.000000 9 H 3.410159 2.443417 2.482380 0.000000 10 C 4.280444 1.104085 4.672817 2.748621 0.000000 11 C 3.814336 3.914196 5.389844 4.660444 2.818386 12 H 2.158738 5.553887 4.307724 4.983100 4.642853 13 H 1.088712 5.916051 2.485898 4.307031 5.368871 14 H 4.469728 3.963957 5.915938 4.966143 2.883932 15 S 5.096285 2.433771 5.830469 4.177049 1.844427 16 O 4.644431 3.689735 5.973850 4.907437 2.724264 17 O 6.437838 2.990266 7.113117 5.208580 2.634674 18 H 4.085748 4.998986 5.938088 5.570454 3.912029 19 H 4.822513 1.750545 5.319741 3.436414 1.108419 11 12 13 14 15 11 C 0.000000 12 H 2.762885 0.000000 13 H 4.693447 2.483930 0.000000 14 H 1.106906 3.490097 5.365558 0.000000 15 S 2.717005 4.941481 6.120525 3.072301 0.000000 16 O 1.431182 3.810580 5.559584 2.079524 1.695620 17 O 3.608571 6.158240 7.481725 3.584479 1.459749 18 H 1.108930 2.466895 4.776994 1.803821 3.583408 19 H 2.912792 4.969215 5.894463 2.545627 2.460020 16 17 18 19 16 O 0.000000 17 O 2.580954 0.000000 18 H 1.992485 4.432742 0.000000 19 H 3.059309 2.762591 4.006723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382883 0.7066494 0.5804052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2253434983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770868310316E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-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 -0.000300460 0.000111628 0.000362217 2 6 -0.000225841 0.000021286 -0.000237216 3 6 -0.000049322 -0.000096663 -0.000478365 4 6 -0.000034191 -0.000074263 -0.000219355 5 6 -0.000106964 0.000022061 0.000299215 6 6 -0.000282600 0.000144995 0.000618894 7 1 -0.000014955 0.000002527 -0.000104341 8 1 -0.000028700 0.000018851 0.000054130 9 1 -0.000023460 0.000003588 -0.000038944 10 6 -0.000029937 -0.000312470 -0.000695915 11 6 0.000052557 -0.000121879 -0.000377615 12 1 -0.000003689 0.000001295 0.000041403 13 1 -0.000014902 0.000014799 0.000095838 14 1 0.000016294 -0.000010547 -0.000036935 15 16 0.001288255 0.000073074 0.000164077 16 8 -0.000125223 -0.000252084 -0.000734174 17 8 -0.000101073 0.000542489 0.001388643 18 1 0.000004418 -0.000009677 -0.000029657 19 1 -0.000020206 -0.000079010 -0.000071900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388643 RMS 0.000339030 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014985581 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.68241 # 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 -2.933747 -1.089208 -0.242476 2 6 0 -1.667741 -1.560576 0.113117 3 6 0 -0.630248 -0.652400 0.367125 4 6 0 -0.874882 0.733954 0.276446 5 6 0 -2.145081 1.196883 -0.081291 6 6 0 -3.172386 0.285628 -0.342927 7 1 0 0.879406 -2.198192 0.600340 8 1 0 -3.737513 -1.796116 -0.445268 9 1 0 -1.487958 -2.631056 0.190084 10 6 0 0.742295 -1.106165 0.689469 11 6 0 0.278341 1.670459 0.506958 12 1 0 -2.333641 2.266631 -0.164426 13 1 0 -4.158929 0.647045 -0.628198 14 1 0 0.636471 1.647738 1.554060 15 16 0 1.905258 -0.271610 -0.473578 16 8 0 1.355284 1.327947 -0.371265 17 8 0 3.216397 -0.380031 0.159454 18 1 0 0.059234 2.719824 0.223175 19 1 0 1.017037 -0.874952 1.738346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422504 1.402033 0.000000 4 C 2.798593 2.433140 1.410690 0.000000 5 C 2.423672 2.805214 2.432209 1.398458 0.000000 6 C 1.399004 2.424954 2.801167 2.421393 1.397925 7 H 4.059596 2.670561 2.173227 3.432187 4.597681 8 H 1.089441 2.156670 3.409276 3.888030 3.409744 9 H 2.157478 1.088198 2.163814 3.421493 3.893401 10 C 3.792373 2.519314 1.481108 2.484328 3.772935 11 C 4.300572 3.792352 2.498151 1.503363 2.538362 12 H 3.409966 3.894607 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889836 3.407477 2.158012 14 H 4.844055 4.204639 2.881670 2.179790 3.258017 15 S 4.913028 3.843432 2.698254 3.050061 4.326154 16 O 4.924938 4.209142 2.899884 2.397081 3.514799 17 O 6.203930 5.025002 3.861863 4.241840 5.593751 18 H 4.866568 4.616966 3.444997 2.195243 2.696489 19 H 4.424733 3.212395 2.154837 2.881855 4.195541 6 7 8 9 10 6 C 0.000000 7 H 4.845217 0.000000 8 H 2.159513 4.750883 0.000000 9 H 3.410051 2.441329 2.482196 0.000000 10 C 4.281081 1.104204 4.672508 2.747491 0.000000 11 C 3.814128 3.916180 5.389893 4.660821 2.821029 12 H 2.158640 5.553664 4.307625 4.982790 4.643950 13 H 1.088701 5.915192 2.485979 4.306927 5.369543 14 H 4.467806 3.969859 5.915164 4.968069 2.888372 15 S 5.109800 2.432569 5.845150 4.185851 1.844354 16 O 4.646184 3.688378 5.975100 4.906408 2.725034 17 O 6.442983 2.993597 7.122348 5.215266 2.632369 18 H 4.085236 5.000182 5.937660 5.570172 3.914357 19 H 4.819742 1.750705 5.312481 3.428705 1.108642 11 12 13 14 15 11 C 0.000000 12 H 2.761997 0.000000 13 H 4.693114 2.483912 0.000000 14 H 1.106886 3.486802 5.362788 0.000000 15 S 2.716605 4.950405 6.135324 3.066762 0.000000 16 O 1.431222 3.812096 5.562031 2.079864 1.694557 17 O 3.599645 6.157324 7.488038 3.565500 1.459989 18 H 1.108921 2.466064 4.776416 1.803837 3.583566 19 H 2.922518 4.971632 5.891318 2.557881 2.458774 16 17 18 19 16 O 0.000000 17 O 2.581200 0.000000 18 H 1.992592 4.425024 0.000000 19 H 3.068817 2.752278 4.016907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453509 0.7051130 0.5791425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907210612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000232 -0.000172 -0.000182 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772595563881E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.000265187 0.000108605 0.000320568 2 6 -0.000203864 0.000022266 -0.000237413 3 6 -0.000042360 -0.000086975 -0.000442441 4 6 -0.000029797 -0.000067230 -0.000189271 5 6 -0.000093338 0.000023777 0.000307254 6 6 -0.000253298 0.000137253 0.000587285 7 1 -0.000014156 0.000004133 -0.000097780 8 1 -0.000025569 0.000017424 0.000047048 9 1 -0.000021498 0.000004246 -0.000039124 10 6 -0.000024702 -0.000295054 -0.000649559 11 6 0.000058462 -0.000114830 -0.000362752 12 1 -0.000002776 0.000000848 0.000042625 13 1 -0.000011898 0.000013446 0.000090790 14 1 0.000017833 -0.000009494 -0.000036800 15 16 0.001201998 0.000050194 0.000172945 16 8 -0.000137265 -0.000259487 -0.000730379 17 8 -0.000138494 0.000534797 0.001314669 18 1 0.000004857 -0.000009277 -0.000028636 19 1 -0.000018946 -0.000074643 -0.000069028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314669 RMS 0.000321405 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015793868 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.95164 # 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 -2.939083 -1.087082 -0.236692 2 6 0 -1.671039 -1.560439 0.108639 3 6 0 -0.630855 -0.654038 0.358800 4 6 0 -0.874901 0.732626 0.273126 5 6 0 -2.147030 1.197654 -0.075329 6 6 0 -3.177182 0.288261 -0.331781 7 1 0 0.876542 -2.203223 0.578302 8 1 0 -3.744943 -1.792719 -0.435506 9 1 0 -1.491800 -2.631316 0.181323 10 6 0 0.741410 -1.111664 0.677068 11 6 0 0.279566 1.668374 0.500050 12 1 0 -2.334951 2.267803 -0.154674 13 1 0 -4.165436 0.651380 -0.608806 14 1 0 0.640871 1.645714 1.546036 15 16 0 1.913116 -0.271279 -0.472826 16 8 0 1.353070 1.324355 -0.381884 17 8 0 3.215878 -0.372417 0.178983 18 1 0 0.060298 2.717774 0.216571 19 1 0 1.014106 -0.890698 1.728918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422820 1.402186 0.000000 4 C 2.798590 2.432908 1.410581 0.000000 5 C 2.423511 2.804904 2.432287 1.398565 0.000000 6 C 1.399036 2.424897 2.801538 2.421544 1.397847 7 H 4.058199 2.669068 2.172648 3.432185 4.597302 8 H 1.089431 2.156647 3.409554 3.888016 3.409602 9 H 2.157319 1.088204 2.163874 3.421272 3.893097 10 C 3.792307 2.518814 1.481157 2.485364 3.773876 11 C 4.300585 3.792532 2.498483 1.503301 2.537914 12 H 3.409833 3.894297 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890199 3.407643 2.158003 14 H 4.843796 4.206001 2.883691 2.179814 3.256067 15 S 4.925965 3.853077 2.703682 3.055701 4.335961 16 O 4.925312 4.208074 2.898036 2.396464 3.515784 17 O 6.210240 5.029742 3.861217 4.238450 5.593799 18 H 4.866073 4.616522 3.444857 2.195132 2.695973 19 H 4.419264 3.206846 2.153863 2.884936 4.196344 6 7 8 9 10 6 C 0.000000 7 H 4.844422 0.000000 8 H 2.159534 4.749152 0.000000 9 H 3.409944 2.439242 2.482010 0.000000 10 C 4.281697 1.104317 4.672154 2.746331 0.000000 11 C 3.813891 3.918133 5.389908 4.661187 2.823694 12 H 2.158544 5.553469 4.307527 4.982486 4.645061 13 H 1.088689 5.914350 2.486055 4.306824 5.370190 14 H 4.466139 3.975721 5.914785 4.970282 2.892809 15 S 5.122901 2.431412 5.859164 4.194179 1.844288 16 O 4.647493 3.686847 5.975681 4.904878 2.725747 17 O 6.447371 2.997298 7.130770 5.221576 2.630126 18 H 4.084667 5.001330 5.937138 5.569830 3.916703 19 H 4.816982 1.750875 5.305367 3.421164 1.108863 11 12 13 14 15 11 C 0.000000 12 H 2.761101 0.000000 13 H 4.692748 2.483896 0.000000 14 H 1.106861 3.483521 5.360283 0.000000 15 S 2.716105 4.959257 6.149682 3.060927 0.000000 16 O 1.431282 3.813557 5.564019 2.080235 1.693508 17 O 3.590243 6.155793 7.493502 3.545751 1.460230 18 H 1.108908 2.465262 4.775779 1.803844 3.583663 19 H 2.932322 4.973955 5.888176 2.570240 2.457555 16 17 18 19 16 O 0.000000 17 O 2.581407 0.000000 18 H 1.992743 4.416829 0.000000 19 H 3.078448 2.742027 4.027158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521070 0.7036819 0.5779847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615498111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774232281661E-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=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-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=1.01D-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 -0.000234647 0.000105247 0.000285100 2 6 -0.000184974 0.000022946 -0.000234928 3 6 -0.000036283 -0.000078665 -0.000409963 4 6 -0.000025407 -0.000061282 -0.000164604 5 6 -0.000080330 0.000024314 0.000309940 6 6 -0.000226800 0.000129334 0.000556743 7 1 -0.000013392 0.000005668 -0.000091710 8 1 -0.000022824 0.000016196 0.000041103 9 1 -0.000019844 0.000004854 -0.000038832 10 6 -0.000020077 -0.000279047 -0.000606824 11 6 0.000062654 -0.000108103 -0.000348387 12 1 -0.000001828 0.000000312 0.000043094 13 1 -0.000009160 0.000012128 0.000085972 14 1 0.000018689 -0.000008435 -0.000036479 15 16 0.001120737 0.000031949 0.000180589 16 8 -0.000142812 -0.000263174 -0.000716837 17 8 -0.000171002 0.000525269 0.001240236 18 1 0.000005167 -0.000008914 -0.000027775 19 1 -0.000017866 -0.000070597 -0.000066438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240236 RMS 0.000304369 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016684560 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.22088 # 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 -2.944120 -1.084936 -0.231247 2 6 0 -1.674163 -1.560265 0.103978 3 6 0 -0.631400 -0.655636 0.350638 4 6 0 -0.874846 0.731334 0.270072 5 6 0 -2.148852 1.198452 -0.069028 6 6 0 -3.181722 0.290908 -0.320624 7 1 0 0.873694 -2.208152 0.556398 8 1 0 -3.751949 -1.789312 -0.426459 9 1 0 -1.495462 -2.631532 0.172192 10 6 0 0.740564 -1.117156 0.664814 11 6 0 0.280925 1.666320 0.493054 12 1 0 -2.336160 2.269001 -0.144350 13 1 0 -4.171612 0.655715 -0.589426 14 1 0 0.645689 1.643855 1.537813 15 16 0 1.920801 -0.271062 -0.471995 16 8 0 1.350694 1.320542 -0.392847 17 8 0 3.214892 -0.364534 0.198506 18 1 0 0.061479 2.715721 0.209788 19 1 0 1.011248 -0.906447 1.719515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423131 1.402338 0.000000 4 C 2.798581 2.432678 1.410476 0.000000 5 C 2.423350 2.804600 2.432370 1.398671 0.000000 6 C 1.399068 2.424842 2.801907 2.421689 1.397768 7 H 4.056810 2.667586 2.172084 3.432193 4.596944 8 H 1.089422 2.156622 3.409828 3.887999 3.409459 9 H 2.157159 1.088210 2.163934 3.421054 3.892799 10 C 3.792211 2.518292 1.481213 2.486420 3.774823 11 C 4.300574 3.792703 2.498819 1.503238 2.537450 12 H 3.409701 3.893993 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890561 3.407803 2.157993 14 H 4.843821 4.207610 2.885827 2.179882 3.254195 15 S 4.938402 3.862326 2.708939 3.061225 4.345565 16 O 4.925228 4.206619 2.895988 2.395758 3.516616 17 O 6.215875 5.034041 3.860291 4.234619 5.593233 18 H 4.865505 4.616027 3.444701 2.195024 2.695442 19 H 4.413873 3.201386 2.152911 2.888004 4.197109 6 7 8 9 10 6 C 0.000000 7 H 4.843642 0.000000 8 H 2.159554 4.747421 0.000000 9 H 3.409839 2.437162 2.481824 0.000000 10 C 4.282296 1.104424 4.671761 2.745146 0.000000 11 C 3.813627 3.920067 5.389895 4.661548 2.826394 12 H 2.158448 5.553297 4.307429 4.982188 4.646185 13 H 1.088678 5.913523 2.486128 4.306720 5.370816 14 H 4.464675 3.981598 5.914746 4.972764 2.897293 15 S 5.135608 2.430298 5.872585 4.202100 1.844226 16 O 4.648458 3.685143 5.975725 4.902934 2.726403 17 O 6.451029 3.001370 7.138448 5.227562 2.627961 18 H 4.084043 5.002436 5.936528 5.569434 3.919075 19 H 4.814232 1.751057 5.298368 3.413755 1.109082 11 12 13 14 15 11 C 0.000000 12 H 2.760189 0.000000 13 H 4.692352 2.483881 0.000000 14 H 1.106832 3.480216 5.357980 0.000000 15 S 2.715504 4.967996 6.163619 3.054855 0.000000 16 O 1.431359 3.814999 5.565654 2.080627 1.692480 17 O 3.580404 6.153636 7.498145 3.525361 1.460472 18 H 1.108891 2.464477 4.775084 1.803843 3.583682 19 H 2.942229 4.976204 5.885032 2.582768 2.456363 16 17 18 19 16 O 0.000000 17 O 2.581552 0.000000 18 H 1.992930 4.408187 0.000000 19 H 3.088168 2.731883 4.037505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585637 0.7023476 0.5769233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372696816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775781391650E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.000208072 0.000101501 0.000255068 2 6 -0.000168671 0.000023372 -0.000229979 3 6 -0.000031001 -0.000071486 -0.000380426 4 6 -0.000021229 -0.000056177 -0.000144600 5 6 -0.000068023 0.000023840 0.000307917 6 6 -0.000202784 0.000121226 0.000527012 7 1 -0.000012656 0.000007208 -0.000086073 8 1 -0.000020391 0.000015115 0.000036155 9 1 -0.000018442 0.000005402 -0.000038108 10 6 -0.000015946 -0.000264121 -0.000567332 11 6 0.000065195 -0.000101569 -0.000334252 12 1 -0.000000877 -0.000000278 0.000042897 13 1 -0.000006643 0.000010835 0.000081334 14 1 0.000018963 -0.000007381 -0.000035930 15 16 0.001044081 0.000018026 0.000187018 16 8 -0.000142916 -0.000263280 -0.000695126 17 8 -0.000198996 0.000513163 0.001165599 18 1 0.000005346 -0.000008567 -0.000027021 19 1 -0.000016938 -0.000066829 -0.000064154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165599 RMS 0.000287729 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017684563 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.49012 # 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 -2.948898 -1.082775 -0.226079 2 6 0 -1.677143 -1.560059 0.099171 3 6 0 -0.631887 -0.657202 0.342609 4 6 0 -0.874712 0.730065 0.267225 5 6 0 -2.150541 1.199264 -0.062451 6 6 0 -3.186024 0.293560 -0.309453 7 1 0 0.870858 -2.212990 0.534566 8 1 0 -3.758594 -1.785896 -0.417998 9 1 0 -1.498982 -2.631707 0.162762 10 6 0 0.739753 -1.122652 0.652673 11 6 0 0.282397 1.664298 0.485966 12 1 0 -2.337250 2.270206 -0.133560 13 1 0 -4.177477 0.660040 -0.570048 14 1 0 0.650827 1.642177 1.529412 15 16 0 1.928321 -0.270938 -0.471084 16 8 0 1.348218 1.316539 -0.404055 17 8 0 3.213449 -0.356404 0.217994 18 1 0 0.062756 2.713663 0.202794 19 1 0 1.008447 -0.922239 1.710114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423440 1.402488 0.000000 4 C 2.798569 2.432449 1.410375 0.000000 5 C 2.423190 2.804298 2.432457 1.398776 0.000000 6 C 1.399098 2.424788 2.802276 2.421829 1.397689 7 H 4.055429 2.666120 2.171535 3.432209 4.596603 8 H 1.089413 2.156596 3.410099 3.887978 3.409315 9 H 2.156999 1.088216 2.163994 3.420839 3.892504 10 C 3.792090 2.517752 1.481276 2.487495 3.775777 11 C 4.300545 3.792873 2.499165 1.503176 2.536968 12 H 3.409568 3.893692 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890923 3.407959 2.157982 14 H 4.844083 4.209436 2.888079 2.179985 3.252363 15 S 4.950391 3.871226 2.714030 3.066610 4.354950 16 O 4.924794 4.204862 2.893782 2.394992 3.517352 17 O 6.220880 5.037935 3.859095 4.230355 5.592061 18 H 4.864868 4.615484 3.444533 2.194916 2.694892 19 H 4.408537 3.195989 2.151978 2.891077 4.197853 6 7 8 9 10 6 C 0.000000 7 H 4.842876 0.000000 8 H 2.159573 4.745695 0.000000 9 H 3.409733 2.435099 2.481637 0.000000 10 C 4.282881 1.104525 4.671334 2.743938 0.000000 11 C 3.813339 3.921990 5.389861 4.661913 2.829144 12 H 2.158352 5.553143 4.307330 4.981892 4.647321 13 H 1.088667 5.912712 2.486199 4.306616 5.371423 14 H 4.463364 3.987537 5.914989 4.975490 2.901872 15 S 5.147942 2.429224 5.885484 4.209680 1.844164 16 O 4.649170 3.683268 5.975352 4.900661 2.727005 17 O 6.453984 3.005805 7.145441 5.233265 2.625882 18 H 4.083365 5.003500 5.935835 5.568987 3.921483 19 H 4.811487 1.751252 5.291451 3.406433 1.109299 11 12 13 14 15 11 C 0.000000 12 H 2.759255 0.000000 13 H 4.691927 2.483867 0.000000 14 H 1.106802 3.476852 5.355824 0.000000 15 S 2.714801 4.976588 6.177158 3.048604 0.000000 16 O 1.431450 3.816454 5.567033 2.081031 1.691477 17 O 3.570170 6.150848 7.501997 3.504451 1.460715 18 H 1.108872 2.463700 4.774331 1.803836 3.583614 19 H 2.952264 4.978406 5.881884 2.595530 2.455197 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 1.993147 4.399138 0.000000 19 H 3.097949 2.721879 4.047979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647282 0.7011022 0.5759496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173239470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777244724115E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=2.23D-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 -0.000184775 0.000097322 0.000229730 2 6 -0.000154527 0.000023588 -0.000222836 3 6 -0.000026415 -0.000065216 -0.000353348 4 6 -0.000017414 -0.000051723 -0.000128522 5 6 -0.000056484 0.000022525 0.000301811 6 6 -0.000180952 0.000112978 0.000497869 7 1 -0.000011945 0.000008807 -0.000080801 8 1 -0.000018209 0.000014139 0.000032058 9 1 -0.000017242 0.000005880 -0.000037000 10 6 -0.000012212 -0.000249989 -0.000530637 11 6 0.000066199 -0.000095142 -0.000320106 12 1 0.000000049 -0.000000892 0.000042116 13 1 -0.000004314 0.000009561 0.000076832 14 1 0.000018755 -0.000006342 -0.000035132 15 16 0.000971590 0.000007953 0.000192285 16 8 -0.000138577 -0.000260039 -0.000666747 17 8 -0.000222788 0.000498100 0.001090929 18 1 0.000005400 -0.000008221 -0.000026318 19 1 -0.000016138 -0.000063290 -0.000062183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090929 RMS 0.000271341 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018823992 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.75937 # 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 -2.953453 -1.080604 -0.221127 2 6 0 -1.680001 -1.559827 0.094249 3 6 0 -0.632320 -0.658744 0.334686 4 6 0 -0.874496 0.728812 0.264531 5 6 0 -2.152093 1.200077 -0.055655 6 6 0 -3.190104 0.296206 -0.298265 7 1 0 0.868034 -2.217742 0.512739 8 1 0 -3.764936 -1.782475 -0.410000 9 1 0 -1.502397 -2.631844 0.153098 10 6 0 0.738973 -1.128164 0.640606 11 6 0 0.283964 1.662310 0.478778 12 1 0 -2.338204 2.271405 -0.122397 13 1 0 -4.183052 0.664343 -0.550659 14 1 0 0.656193 1.640696 1.520854 15 16 0 1.935686 -0.270886 -0.470097 16 8 0 1.345700 1.312379 -0.415425 17 8 0 3.211560 -0.348054 0.237429 18 1 0 0.064110 2.711598 0.195566 19 1 0 1.005687 -0.938113 1.700685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423747 1.402639 0.000000 4 C 2.798555 2.432221 1.410278 0.000000 5 C 2.423028 2.803999 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802645 2.421968 1.397609 7 H 4.054060 2.664671 2.171000 3.432229 4.596273 8 H 1.089404 2.156570 3.410368 3.887955 3.409170 9 H 2.156839 1.088222 2.164054 3.420626 3.892210 10 C 3.791946 2.517195 1.481346 2.488589 3.776737 11 C 4.300502 3.793045 2.499527 1.503114 2.536464 12 H 3.409434 3.893392 3.421219 2.161423 1.089420 13 H 2.159941 3.410001 3.891285 3.408113 2.157971 14 H 4.844535 4.211455 2.890447 2.180113 3.250538 15 S 4.961986 3.879826 2.718964 3.071839 4.364107 16 O 4.924107 4.202880 2.891463 2.394193 3.518039 17 O 6.225295 5.041455 3.857643 4.225664 5.590293 18 H 4.864167 4.614896 3.444355 2.194808 2.694321 19 H 4.403232 3.190624 2.151062 2.894178 4.198590 6 7 8 9 10 6 C 0.000000 7 H 4.842123 0.000000 8 H 2.159591 4.743977 0.000000 9 H 3.409628 2.433056 2.481449 0.000000 10 C 4.283451 1.104620 4.670877 2.742709 0.000000 11 C 3.813029 3.923913 5.389811 4.662286 2.831955 12 H 2.158257 5.552999 4.307229 4.981598 4.648469 13 H 1.088657 5.911912 2.486268 4.306511 5.372013 14 H 4.462158 3.993584 5.915461 4.978440 2.906591 15 S 5.159927 2.428188 5.897932 4.216978 1.844102 16 O 4.649715 3.681224 5.974676 4.898139 2.727558 17 O 6.456264 3.010589 7.151799 5.238721 2.623893 18 H 4.082634 5.004526 5.935065 5.568494 3.923936 19 H 4.808743 1.751460 5.284579 3.399151 1.109515 11 12 13 14 15 11 C 0.000000 12 H 2.758292 0.000000 13 H 4.691473 2.483852 0.000000 14 H 1.106772 3.473397 5.353759 0.000000 15 S 2.714000 4.985005 6.190323 3.042225 0.000000 16 O 1.431549 3.817950 5.568244 2.081439 1.690503 17 O 3.559583 6.147433 7.505087 3.483132 1.460960 18 H 1.108851 2.462922 4.773520 1.803825 3.583450 19 H 2.962455 4.980586 5.878727 2.608590 2.454055 16 17 18 19 16 O 0.000000 17 O 2.581607 0.000000 18 H 1.993388 4.389723 0.000000 19 H 3.107772 2.712041 4.058613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706061 0.6999380 0.5750554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011773194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000166 -0.000159 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778623329758E-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=9.30D-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 -0.000164179 0.000092714 0.000208341 2 6 -0.000142149 0.000023624 -0.000213778 3 6 -0.000022443 -0.000059670 -0.000328284 4 6 -0.000014080 -0.000047747 -0.000115667 5 6 -0.000045744 0.000020548 0.000292227 6 6 -0.000161037 0.000104625 0.000469126 7 1 -0.000011253 0.000010505 -0.000075820 8 1 -0.000016228 0.000013232 0.000028682 9 1 -0.000016200 0.000006288 -0.000035561 10 6 -0.000008789 -0.000236414 -0.000496286 11 6 0.000065834 -0.000088768 -0.000305755 12 1 0.000000935 -0.000001507 0.000040833 13 1 -0.000002146 0.000008306 0.000072429 14 1 0.000018155 -0.000005332 -0.000034085 15 16 0.000902826 0.000001184 0.000196456 16 8 -0.000130745 -0.000253756 -0.000633079 17 8 -0.000242651 0.000479969 0.001016356 18 1 0.000005340 -0.000007871 -0.000025620 19 1 -0.000015448 -0.000059928 -0.000060514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016356 RMS 0.000255113 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020137217 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.02862 # 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 -2.957816 -1.078428 -0.216334 2 6 0 -1.682761 -1.559572 0.089246 3 6 0 -0.632705 -0.660269 0.326841 4 6 0 -0.874198 0.727566 0.261941 5 6 0 -2.153505 1.200881 -0.048691 6 6 0 -3.193980 0.298839 -0.287056 7 1 0 0.865221 -2.222411 0.490847 8 1 0 -3.771024 -1.779053 -0.402346 9 1 0 -1.505734 -2.631945 0.143263 10 6 0 0.738220 -1.133701 0.628575 11 6 0 0.285609 1.660361 0.471488 12 1 0 -2.339012 2.272585 -0.110950 13 1 0 -4.188357 0.668616 -0.531246 14 1 0 0.661707 1.639421 1.512157 15 16 0 1.942908 -0.270886 -0.469033 16 8 0 1.343189 1.308094 -0.426884 17 8 0 3.209235 -0.339513 0.256797 18 1 0 0.065522 2.709525 0.188084 19 1 0 1.002954 -0.954110 1.691195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424054 1.402788 0.000000 4 C 2.798540 2.431994 1.410183 0.000000 5 C 2.422864 2.803699 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803014 2.422106 1.397529 7 H 4.052704 2.663240 2.170476 3.432249 4.595948 8 H 1.089396 2.156543 3.410636 3.887932 3.409024 9 H 2.156679 1.088228 2.164113 3.420414 3.891916 10 C 3.791781 2.516622 1.481423 2.489703 3.777702 11 C 4.300450 3.793225 2.499909 1.503053 2.535939 12 H 3.409298 3.893093 3.421225 2.161438 1.089421 13 H 2.159992 3.409962 3.891647 3.408266 2.157959 14 H 4.845134 4.213640 2.892931 2.180257 3.248689 15 S 4.973236 3.888170 2.723750 3.076900 4.373030 16 O 4.923257 4.200747 2.889068 2.393386 3.518720 17 O 6.229154 5.044625 3.855942 4.220557 5.587944 18 H 4.863406 4.614266 3.444167 2.194696 2.693724 19 H 4.397933 3.185261 2.150159 2.897326 4.199336 6 7 8 9 10 6 C 0.000000 7 H 4.841378 0.000000 8 H 2.159608 4.742270 0.000000 9 H 3.409522 2.431040 2.481260 0.000000 10 C 4.284010 1.104712 4.670391 2.741458 0.000000 11 C 3.812698 3.925842 5.389751 4.662674 2.834839 12 H 2.158161 5.552860 4.307127 4.981304 4.649627 13 H 1.088646 5.911121 2.486336 4.306406 5.372587 14 H 4.461014 3.999779 5.916113 4.981590 2.911490 15 S 5.171588 2.427185 5.909994 4.224055 1.844035 16 O 4.650166 3.679015 5.973797 4.895440 2.728066 17 O 6.457896 3.015707 7.157566 5.243955 2.621997 18 H 4.081852 5.005515 5.934225 5.567958 3.926441 19 H 4.805997 1.751683 5.277718 3.391863 1.109729 11 12 13 14 15 11 C 0.000000 12 H 2.757297 0.000000 13 H 4.690992 2.483836 0.000000 14 H 1.106743 3.469826 5.351736 0.000000 15 S 2.713104 4.993226 6.203140 3.035763 0.000000 16 O 1.431656 3.819510 5.569365 2.081844 1.689562 17 O 3.548686 6.143398 7.507443 3.461503 1.461205 18 H 1.108829 2.462138 4.772655 1.803810 3.583187 19 H 2.972831 4.982773 5.875559 2.622004 2.452936 16 17 18 19 16 O 0.000000 17 O 2.581503 0.000000 18 H 1.993646 4.379987 0.000000 19 H 3.117625 2.702389 4.069440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762017 0.6988481 0.5742329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883297962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779917754541E-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=9.29D-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 -0.000145754 0.000087681 0.000190223 2 6 -0.000131235 0.000023504 -0.000203093 3 6 -0.000018994 -0.000054672 -0.000304823 4 6 -0.000011264 -0.000044125 -0.000105391 5 6 -0.000035851 0.000018067 0.000279732 6 6 -0.000142800 0.000096243 0.000440613 7 1 -0.000010579 0.000012330 -0.000071059 8 1 -0.000014406 0.000012368 0.000025889 9 1 -0.000015280 0.000006623 -0.000033843 10 6 -0.000005626 -0.000223199 -0.000463820 11 6 0.000064263 -0.000082427 -0.000291036 12 1 0.000001762 -0.000002103 0.000039141 13 1 -0.000000114 0.000007069 0.000068090 14 1 0.000017250 -0.000004365 -0.000032802 15 16 0.000837349 -0.000002841 0.000199562 16 8 -0.000120290 -0.000244787 -0.000595390 17 8 -0.000258766 0.000458844 0.000942028 18 1 0.000005182 -0.000007513 -0.000024886 19 1 -0.000014846 -0.000056697 -0.000059134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942028 RMS 0.000238991 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021660607 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.29788 # 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 -2.962014 -1.076255 -0.211645 2 6 0 -1.685442 -1.559299 0.084190 3 6 0 -0.633045 -0.661783 0.319049 4 6 0 -0.873815 0.726320 0.259411 5 6 0 -2.154779 1.201667 -0.041606 6 6 0 -3.197665 0.301449 -0.275819 7 1 0 0.862416 -2.226998 0.468819 8 1 0 -3.776901 -1.775634 -0.394931 9 1 0 -1.509020 -2.632014 0.133313 10 6 0 0.737491 -1.139270 0.616541 11 6 0 0.287314 1.658452 0.464091 12 1 0 -2.339665 2.273735 -0.099296 13 1 0 -4.193408 0.672848 -0.511796 14 1 0 0.667297 1.638361 1.503337 15 16 0 1.949998 -0.270920 -0.467892 16 8 0 1.340728 1.303714 -0.438369 17 8 0 3.206480 -0.330813 0.276089 18 1 0 0.066972 2.707444 0.180332 19 1 0 1.000237 -0.970270 1.681612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424360 1.402938 0.000000 4 C 2.798526 2.431768 1.410091 0.000000 5 C 2.422699 2.803397 2.432733 1.399083 0.000000 6 C 1.399184 2.424626 2.803384 2.422244 1.397448 7 H 4.051359 2.661830 2.169962 3.432265 4.595622 8 H 1.089388 2.156516 3.410904 3.887910 3.408877 9 H 2.156519 1.088234 2.164172 3.420203 3.891620 10 C 3.791596 2.516033 1.481507 2.490839 3.778673 11 C 4.300392 3.793417 2.500317 1.502992 2.535389 12 H 3.409160 3.892792 3.421232 2.161453 1.089422 13 H 2.160043 3.409924 3.892009 3.408418 2.157947 14 H 4.845844 4.215968 2.895528 2.180412 3.246792 15 S 4.984184 3.896298 2.728399 3.081782 4.381715 16 O 4.922322 4.198526 2.886632 2.392590 3.519432 17 O 6.232487 5.047465 3.854003 4.215047 5.585027 18 H 4.862590 4.613599 3.443974 2.194581 2.693102 19 H 4.392618 3.179871 2.149267 2.900542 4.200109 6 7 8 9 10 6 C 0.000000 7 H 4.840639 0.000000 8 H 2.159624 4.740575 0.000000 9 H 3.409416 2.429055 2.481071 0.000000 10 C 4.284557 1.104799 4.669879 2.740183 0.000000 11 C 3.812349 3.927784 5.389685 4.663080 2.837807 12 H 2.158063 5.552718 4.307022 4.981009 4.650797 13 H 1.088635 5.910336 2.486404 4.306300 5.373145 14 H 4.459895 4.006158 5.916897 4.984919 2.916602 15 S 5.182947 2.426212 5.921728 4.230959 1.843964 16 O 4.650589 3.676643 5.972805 4.892631 2.728535 17 O 6.458904 3.021142 7.162778 5.248985 2.620194 18 H 4.081022 5.006463 5.933319 5.567384 3.929005 19 H 4.803248 1.751921 5.270834 3.384522 1.109942 11 12 13 14 15 11 C 0.000000 12 H 2.756265 0.000000 13 H 4.690484 2.483819 0.000000 14 H 1.106717 3.466115 5.349713 0.000000 15 S 2.712118 5.001234 6.215631 3.029260 0.000000 16 O 1.431766 3.821152 5.570462 2.082239 1.688654 17 O 3.537520 6.138755 7.509091 3.439656 1.461452 18 H 1.108808 2.461341 4.771736 1.803793 3.582825 19 H 2.983420 4.984992 5.872378 2.635827 2.451837 16 17 18 19 16 O 0.000000 17 O 2.581310 0.000000 18 H 1.993916 4.369976 0.000000 19 H 3.127500 2.692937 4.080491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815173 0.6978263 0.5734753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783237761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000147 -0.000156 -0.000228 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781128263055E-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=9.28D-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=4.80D-06 Max=7.10D-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 -0.000129109 0.000082273 0.000174710 2 6 -0.000121461 0.000023255 -0.000191078 3 6 -0.000016002 -0.000050108 -0.000282610 4 6 -0.000009033 -0.000040733 -0.000097104 5 6 -0.000026776 0.000015236 0.000264891 6 6 -0.000126044 0.000087875 0.000412201 7 1 -0.000009921 0.000014301 -0.000066449 8 1 -0.000012710 0.000011529 0.000023574 9 1 -0.000014453 0.000006887 -0.000031889 10 6 -0.000002678 -0.000210197 -0.000432803 11 6 0.000061686 -0.000076113 -0.000275833 12 1 0.000002517 -0.000002666 0.000037103 13 1 0.000001792 0.000005854 0.000063793 14 1 0.000016118 -0.000003449 -0.000031305 15 16 0.000774760 -0.000004656 0.000201600 16 8 -0.000108019 -0.000233524 -0.000554797 17 8 -0.000271292 0.000434932 0.000868102 18 1 0.000004940 -0.000007146 -0.000024084 19 1 -0.000014315 -0.000053551 -0.000058022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868102 RMS 0.000222953 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023440398 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.56713 # 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 -2.966072 -1.074089 -0.207014 2 6 0 -1.688059 -1.559012 0.079109 3 6 0 -0.633344 -0.663288 0.311289 4 6 0 -0.873350 0.725071 0.256902 5 6 0 -2.155914 1.202426 -0.034442 6 6 0 -3.201172 0.304029 -0.264553 7 1 0 0.859619 -2.231502 0.446589 8 1 0 -3.782603 -1.772224 -0.387656 9 1 0 -1.512275 -2.632052 0.123302 10 6 0 0.736784 -1.144878 0.604469 11 6 0 0.289065 1.656586 0.456586 12 1 0 -2.340157 2.274845 -0.087507 13 1 0 -4.198219 0.677032 -0.492301 14 1 0 0.672901 1.637523 1.494410 15 16 0 1.956967 -0.270970 -0.466675 16 8 0 1.338356 1.299269 -0.449829 17 8 0 3.203304 -0.321987 0.295302 18 1 0 0.068443 2.705356 0.172301 19 1 0 0.997527 -0.986631 1.671902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424668 1.403087 0.000000 4 C 2.798513 2.431542 1.410001 0.000000 5 C 2.422531 2.803092 2.432825 1.399185 0.000000 6 C 1.399211 2.424569 2.803754 2.422384 1.397367 7 H 4.050026 2.660441 2.169456 3.432272 4.595291 8 H 1.089380 2.156489 3.411172 3.887890 3.408728 9 H 2.156359 1.088240 2.164230 3.419993 3.891321 10 C 3.791392 2.515427 1.481599 2.491996 3.779649 11 C 4.300333 3.793624 2.500753 1.502932 2.534816 12 H 3.409019 3.892487 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892371 3.408572 2.157935 14 H 4.846628 4.218417 2.898238 2.180570 3.244825 15 S 4.994871 3.904248 2.732921 3.086480 4.390161 16 O 4.921369 4.196276 2.884186 2.391823 3.520205 17 O 6.235316 5.049990 3.851831 4.209146 5.581557 18 H 4.861724 4.612897 3.443775 2.194461 2.692453 19 H 4.387264 3.174426 2.148385 2.903848 4.200925 6 7 8 9 10 6 C 0.000000 7 H 4.839903 0.000000 8 H 2.159639 4.738895 0.000000 9 H 3.409307 2.427105 2.480881 0.000000 10 C 4.285094 1.104883 4.669340 2.738882 0.000000 11 C 3.811982 3.929741 5.389616 4.663510 2.840867 12 H 2.157964 5.552566 4.306914 4.980710 4.651979 13 H 1.088625 5.909553 2.486472 4.306193 5.373688 14 H 4.458766 4.012748 5.917775 4.988407 2.921957 15 S 5.194023 2.425266 5.933184 4.237739 1.843885 16 O 4.651036 3.674112 5.971779 4.889771 2.728971 17 O 6.459306 3.026878 7.167462 5.253824 2.618482 18 H 4.080147 5.007371 5.932355 5.566776 3.931634 19 H 4.800493 1.752174 5.263894 3.377082 1.110154 11 12 13 14 15 11 C 0.000000 12 H 2.755193 0.000000 13 H 4.689950 2.483800 0.000000 14 H 1.106694 3.462247 5.347651 0.000000 15 S 2.711048 5.009014 6.227815 3.022751 0.000000 16 O 1.431878 3.822889 5.571592 2.082621 1.687783 17 O 3.526124 6.133518 7.510053 3.417672 1.461700 18 H 1.108787 2.460527 4.770765 1.803776 3.582363 19 H 2.994246 4.987272 5.869185 2.650108 2.450757 16 17 18 19 16 O 0.000000 17 O 2.581031 0.000000 18 H 1.994192 4.359734 0.000000 19 H 3.137394 2.683696 4.091792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865533 0.6968672 0.5727763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707479951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782255010428E-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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-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 -0.000113883 0.000076534 0.000161217 2 6 -0.000112600 0.000022900 -0.000178003 3 6 -0.000013392 -0.000045870 -0.000261340 4 6 -0.000007383 -0.000037492 -0.000090276 5 6 -0.000018549 0.000012188 0.000248198 6 6 -0.000110599 0.000079598 0.000383817 7 1 -0.000009276 0.000016428 -0.000061927 8 1 -0.000011109 0.000010705 0.000021631 9 1 -0.000013690 0.000007080 -0.000029754 10 6 0.000000101 -0.000197287 -0.000402867 11 6 0.000058287 -0.000069841 -0.000260081 12 1 0.000003195 -0.000003183 0.000034795 13 1 0.000003583 0.000004666 0.000059515 14 1 0.000014824 -0.000002598 -0.000029628 15 16 0.000714742 -0.000004781 0.000202643 16 8 -0.000094631 -0.000220373 -0.000512299 17 8 -0.000280412 0.000408547 0.000794702 18 1 0.000004635 -0.000006773 -0.000023190 19 1 -0.000013843 -0.000050448 -0.000057154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794702 RMS 0.000207007 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025540433 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.83639 # 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 -2.970007 -1.071936 -0.202395 2 6 0 -1.690626 -1.558715 0.074027 3 6 0 -0.633605 -0.664788 0.303541 4 6 0 -0.872804 0.723815 0.254382 5 6 0 -2.156911 1.203153 -0.027236 6 6 0 -3.204511 0.306572 -0.253253 7 1 0 0.856829 -2.235918 0.424094 8 1 0 -3.788159 -1.768829 -0.380436 9 1 0 -1.515517 -2.632064 0.113276 10 6 0 0.736097 -1.150529 0.592323 11 6 0 0.290848 1.654768 0.448970 12 1 0 -2.340484 2.275909 -0.075645 13 1 0 -4.202801 0.681159 -0.472755 14 1 0 0.678466 1.636913 1.485390 15 16 0 1.963826 -0.271020 -0.465382 16 8 0 1.336102 1.294784 -0.461221 17 8 0 3.199711 -0.313068 0.314433 18 1 0 0.069919 2.703262 0.163984 19 1 0 0.994818 -1.003227 1.662033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424977 1.403237 0.000000 4 C 2.798504 2.431317 1.409912 0.000000 5 C 2.422361 2.802783 2.432915 1.399287 0.000000 6 C 1.399236 2.424511 2.804124 2.422528 1.397285 7 H 4.048706 2.659075 2.168958 3.432266 4.594947 8 H 1.089372 2.156462 3.411442 3.887874 3.408577 9 H 2.156198 1.088247 2.164288 3.419783 3.891017 10 C 3.791169 2.514803 1.481697 2.493177 3.780631 11 C 4.300275 3.793850 2.501221 1.502873 2.534217 12 H 3.408875 3.892179 3.421245 2.161481 1.089425 13 H 2.160143 3.409843 3.892733 3.408729 2.157923 14 H 4.847456 4.220969 2.901056 2.180726 3.242768 15 S 5.005330 3.912050 2.737324 3.090991 4.398367 16 O 4.920459 4.194046 2.881758 2.391099 3.521062 17 O 6.237660 5.052210 3.849433 4.202869 5.577550 18 H 4.860813 4.612164 3.443572 2.194336 2.691777 19 H 4.381854 3.168901 2.147511 2.907261 4.201802 6 7 8 9 10 6 C 0.000000 7 H 4.839167 0.000000 8 H 2.159655 4.737231 0.000000 9 H 3.409196 2.425194 2.480690 0.000000 10 C 4.285619 1.104964 4.668774 2.737554 0.000000 11 C 3.811599 3.931716 5.389549 4.663966 2.844027 12 H 2.157864 5.552399 4.306805 4.980407 4.653172 13 H 1.088614 5.908768 2.486542 4.306085 5.374215 14 H 4.457600 4.019575 5.918709 4.992036 2.927579 15 S 5.204835 2.424341 5.944407 4.244431 1.843799 16 O 4.651556 3.671422 5.970787 4.886912 2.729380 17 O 6.459123 3.032898 7.171639 5.258477 2.616860 18 H 4.079228 5.008232 5.931337 5.566137 3.934333 19 H 4.797734 1.752443 5.256870 3.369501 1.110366 11 12 13 14 15 11 C 0.000000 12 H 2.754078 0.000000 13 H 4.689390 2.483778 0.000000 14 H 1.106676 3.458209 5.345519 0.000000 15 S 2.709899 5.016555 6.239710 3.016268 0.000000 16 O 1.431989 3.824730 5.572801 2.082986 1.686949 17 O 3.514536 6.127701 7.510349 3.395621 1.461948 18 H 1.108768 2.459694 4.769746 1.803758 3.581807 19 H 3.005334 4.989639 5.865980 2.664887 2.449694 16 17 18 19 16 O 0.000000 17 O 2.580671 0.000000 18 H 1.994470 4.349308 0.000000 19 H 3.147306 2.674677 4.103371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913082 0.6959664 0.5721305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652396743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783298170983E-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=9.24D-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=6.23D-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=5.51D-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 -0.000099834 0.000070550 0.000149233 2 6 -0.000104400 0.000022469 -0.000164139 3 6 -0.000011111 -0.000041917 -0.000240749 4 6 -0.000006315 -0.000034313 -0.000084470 5 6 -0.000011146 0.000009046 0.000230151 6 6 -0.000096333 0.000071449 0.000355400 7 1 -0.000008642 0.000018716 -0.000057433 8 1 -0.000009579 0.000009889 0.000019964 9 1 -0.000012970 0.000007209 -0.000027485 10 6 0.000002738 -0.000184372 -0.000373687 11 6 0.000054259 -0.000063641 -0.000243763 12 1 0.000003788 -0.000003649 0.000032281 13 1 0.000005270 0.000003513 0.000055234 14 1 0.000013424 -0.000001820 -0.000027802 15 16 0.000656978 -0.000003716 0.000202683 16 8 -0.000080753 -0.000205727 -0.000468734 17 8 -0.000286238 0.000380073 0.000722009 18 1 0.000004281 -0.000006396 -0.000022187 19 1 -0.000013417 -0.000047362 -0.000056508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722009 RMS 0.000191174 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028040664 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.10565 # 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 -2.973835 -1.069801 -0.197753 2 6 0 -1.693154 -1.558410 0.068969 3 6 0 -0.633832 -0.666285 0.295790 4 6 0 -0.872178 0.722549 0.251821 5 6 0 -2.157773 1.203842 -0.020019 6 6 0 -3.207689 0.309072 -0.241919 7 1 0 0.854046 -2.240238 0.401275 8 1 0 -3.793591 -1.765455 -0.373194 9 1 0 -1.518759 -2.632051 0.103282 10 6 0 0.735429 -1.156225 0.580074 11 6 0 0.292652 1.653002 0.441246 12 1 0 -2.340644 2.276920 -0.063767 13 1 0 -4.207164 0.685220 -0.453155 14 1 0 0.683949 1.636535 1.476291 15 16 0 1.970581 -0.271057 -0.464014 16 8 0 1.333992 1.290285 -0.472509 17 8 0 3.195706 -0.304087 0.333479 18 1 0 0.071385 2.701166 0.155378 19 1 0 0.992103 -1.020092 1.651972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425288 1.403388 0.000000 4 C 2.798499 2.431093 1.409823 0.000000 5 C 2.422189 2.802467 2.433002 1.399390 0.000000 6 C 1.399260 2.424449 2.804494 2.422675 1.397204 7 H 4.047397 2.657733 2.168464 3.432243 4.594586 8 H 1.089365 2.156435 3.411714 3.887861 3.408425 9 H 2.156036 1.088254 2.164345 3.419572 3.890708 10 C 3.790926 2.514159 1.481802 2.494383 3.781619 11 C 4.300222 3.794098 2.501723 1.502815 2.533592 12 H 3.408727 3.891865 3.421248 2.161494 1.089428 13 H 2.160192 3.409800 3.893094 3.408888 2.157911 14 H 4.848304 4.223605 2.903981 2.180877 3.240609 15 S 5.015588 3.919732 2.741619 3.095311 4.406332 16 O 4.919641 4.191882 2.879371 2.390432 3.522022 17 O 6.239532 5.054132 3.846814 4.196229 5.573020 18 H 4.859861 4.611404 3.443366 2.194205 2.691075 19 H 4.376370 3.163272 2.146643 2.910802 4.202755 6 7 8 9 10 6 C 0.000000 7 H 4.838426 0.000000 8 H 2.159670 4.735583 0.000000 9 H 3.409083 2.423328 2.480500 0.000000 10 C 4.286134 1.105044 4.668180 2.736193 0.000000 11 C 3.811201 3.933710 5.389484 4.664451 2.847294 12 H 2.157761 5.552208 4.306692 4.980100 4.654379 13 H 1.088604 5.907977 2.486613 4.305976 5.374728 14 H 4.456372 4.026655 5.919670 4.995788 2.933490 15 S 5.215396 2.423437 5.955430 4.251071 1.843703 16 O 4.652184 3.668574 5.969884 4.884101 2.729766 17 O 6.458368 3.039186 7.175323 5.262945 2.615323 18 H 4.078270 5.009041 5.930272 5.565471 3.937104 19 H 4.794972 1.752728 5.249737 3.361738 1.110576 11 12 13 14 15 11 C 0.000000 12 H 2.752919 0.000000 13 H 4.688806 2.483753 0.000000 14 H 1.106663 3.453988 5.343290 0.000000 15 S 2.708679 5.023847 6.251329 3.009836 0.000000 16 O 1.432096 3.826678 5.574126 2.083331 1.686152 17 O 3.502790 6.121322 7.509994 3.373568 1.462197 18 H 1.108751 2.458839 4.768682 1.803742 3.581159 19 H 3.016707 4.992119 5.862766 2.680203 2.448646 16 17 18 19 16 O 0.000000 17 O 2.580237 0.000000 18 H 1.994744 4.338739 0.000000 19 H 3.157238 2.665887 4.115249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957786 0.6951202 0.5715335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614840363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784258027515E-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=9.26D-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=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-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 -0.000086704 0.000064356 0.000138287 2 6 -0.000096751 0.000021966 -0.000149753 3 6 -0.000009116 -0.000038141 -0.000220666 4 6 -0.000005781 -0.000031184 -0.000079292 5 6 -0.000004594 0.000005893 0.000211160 6 6 -0.000083113 0.000063545 0.000326947 7 1 -0.000008027 0.000021163 -0.000052924 8 1 -0.000008106 0.000009077 0.000018497 9 1 -0.000012275 0.000007275 -0.000025117 10 6 0.000005292 -0.000171446 -0.000344967 11 6 0.000049737 -0.000057532 -0.000226855 12 1 0.000004291 -0.000004055 0.000029615 13 1 0.000006844 0.000002400 0.000050961 14 1 0.000011978 -0.000001122 -0.000025859 15 16 0.000601282 -0.000001833 0.000201817 16 8 -0.000066881 -0.000190027 -0.000424862 17 8 -0.000288948 0.000349930 0.000650138 18 1 0.000003900 -0.000006019 -0.000021071 19 1 -0.000013027 -0.000044246 -0.000056058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650138 RMS 0.000175494 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031045041 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.37490 # 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 -2.977567 -1.067691 -0.193053 2 6 0 -1.695651 -1.558100 0.063956 3 6 0 -0.634027 -0.667778 0.288023 4 6 0 -0.871475 0.721273 0.249198 5 6 0 -2.158500 1.204488 -0.012821 6 6 0 -3.210714 0.311522 -0.230552 7 1 0 0.851268 -2.244452 0.378079 8 1 0 -3.798918 -1.762109 -0.365866 9 1 0 -1.522011 -2.632016 0.093360 10 6 0 0.734777 -1.161969 0.567692 11 6 0 0.294466 1.651289 0.433413 12 1 0 -2.340636 2.277873 -0.051922 13 1 0 -4.211313 0.689210 -0.433503 14 1 0 0.689312 1.636390 1.467126 15 16 0 1.977240 -0.271070 -0.462569 16 8 0 1.332047 1.285795 -0.483666 17 8 0 3.191295 -0.295077 0.352439 18 1 0 0.072826 2.699069 0.146485 19 1 0 0.989381 -1.037255 1.641689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425601 1.403540 0.000000 4 C 2.798500 2.430869 1.409735 0.000000 5 C 2.422013 2.802145 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804864 2.422828 1.397121 7 H 4.046101 2.656416 2.167974 3.432197 4.594202 8 H 1.089357 2.156408 3.411988 3.887854 3.408271 9 H 2.155873 1.088261 2.164403 3.419361 3.890392 10 C 3.790662 2.513494 1.481913 2.495613 3.782614 11 C 4.300175 3.794370 2.502261 1.502758 2.532942 12 H 3.408577 3.891545 3.421248 2.161507 1.089430 13 H 2.160242 3.409754 3.893455 3.409051 2.157899 14 H 4.849150 4.226311 2.907009 2.181019 3.238335 15 S 5.025669 3.927315 2.745812 3.099440 4.414055 16 O 4.918955 4.189819 2.877047 2.389829 3.523099 17 O 6.240942 5.055758 3.843976 4.189239 5.567981 18 H 4.858875 4.610619 3.443158 2.194067 2.690347 19 H 4.370798 3.157517 2.145781 2.914487 4.203803 6 7 8 9 10 6 C 0.000000 7 H 4.837678 0.000000 8 H 2.159686 4.733955 0.000000 9 H 3.408967 2.421512 2.480309 0.000000 10 C 4.286639 1.105121 4.667557 2.734798 0.000000 11 C 3.810789 3.935720 5.389427 4.664968 2.850672 12 H 2.157656 5.551989 4.306577 4.979786 4.655600 13 H 1.088593 5.907179 2.486686 4.305865 5.375227 14 H 4.455063 4.034004 5.920631 4.999648 2.939705 15 S 5.225716 2.422548 5.966284 4.257684 1.843598 16 O 4.652951 3.665569 5.969120 4.881378 2.730135 17 O 6.457055 3.045727 7.178525 5.267225 2.613870 18 H 4.077275 5.009791 5.929167 5.564782 3.939951 19 H 4.792210 1.753029 5.242470 3.353755 1.110786 11 12 13 14 15 11 C 0.000000 12 H 2.751712 0.000000 13 H 4.688196 2.483724 0.000000 14 H 1.106656 3.449579 5.340943 0.000000 15 S 2.707393 5.030884 6.262680 3.003478 0.000000 16 O 1.432200 3.828737 5.575596 2.083654 1.685392 17 O 3.490920 6.114397 7.509003 3.351568 1.462445 18 H 1.108735 2.457961 4.767575 1.803727 3.580428 19 H 3.028383 4.994738 5.859549 2.696088 2.447612 16 17 18 19 16 O 0.000000 17 O 2.579735 0.000000 18 H 1.995012 4.328068 0.000000 19 H 3.167193 2.657333 4.127447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999601 0.6943256 0.5709813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592116331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000127 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785135032878E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-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 -0.000074347 0.000058047 0.000127997 2 6 -0.000089488 0.000021416 -0.000135069 3 6 -0.000007364 -0.000034544 -0.000200915 4 6 -0.000005740 -0.000028051 -0.000074413 5 6 0.000001131 0.000002818 0.000191585 6 6 -0.000070875 0.000055907 0.000298494 7 1 -0.000007423 0.000023772 -0.000048346 8 1 -0.000006672 0.000008275 0.000017151 9 1 -0.000011593 0.000007291 -0.000022697 10 6 0.000007734 -0.000158467 -0.000316484 11 6 0.000044899 -0.000051561 -0.000209441 12 1 0.000004702 -0.000004401 0.000026871 13 1 0.000008314 0.000001335 0.000046688 14 1 0.000010517 -0.000000512 -0.000023838 15 16 0.000547497 0.000000413 0.000200002 16 8 -0.000053459 -0.000173587 -0.000381251 17 8 -0.000288669 0.000318580 0.000579291 18 1 0.000003503 -0.000005650 -0.000019834 19 1 -0.000012670 -0.000041083 -0.000055791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579291 RMS 0.000160014 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034696297 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.64416 # 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 -2.981211 -1.065610 -0.188269 2 6 0 -1.698122 -1.557788 0.059009 3 6 0 -0.634192 -0.669268 0.280233 4 6 0 -0.870697 0.719986 0.246494 5 6 0 -2.159095 1.205088 -0.005666 6 6 0 -3.213590 0.313919 -0.219152 7 1 0 0.848494 -2.248549 0.354459 8 1 0 -3.804150 -1.758799 -0.358397 9 1 0 -1.525278 -2.631962 0.083547 10 6 0 0.734142 -1.167760 0.555155 11 6 0 0.296280 1.649636 0.425475 12 1 0 -2.340462 2.278766 -0.040154 13 1 0 -4.215253 0.693121 -0.413803 14 1 0 0.694527 1.636484 1.457905 15 16 0 1.983808 -0.271047 -0.461047 16 8 0 1.330284 1.281334 -0.494668 17 8 0 3.186481 -0.286067 0.371313 18 1 0 0.074232 2.696975 0.137307 19 1 0 0.986648 -1.054739 1.631154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425918 1.403693 0.000000 4 C 2.798507 2.430645 1.409645 0.000000 5 C 2.421836 2.801815 2.433163 1.399600 0.000000 6 C 1.399305 2.424315 2.805234 2.422986 1.397039 7 H 4.044817 2.655127 2.167487 3.432124 4.593789 8 H 1.089350 2.156382 3.412265 3.887854 3.408115 9 H 2.155710 1.088268 2.164460 3.419150 3.890070 10 C 3.790378 2.512806 1.482031 2.496871 3.783616 11 C 4.300138 3.794668 2.502837 1.502704 2.532266 12 H 3.408422 3.891218 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893814 3.409218 2.157886 14 H 4.849974 4.229072 2.910137 2.181149 3.235939 15 S 5.035589 3.934816 2.749910 3.103379 4.421538 16 O 4.918436 4.187889 2.874802 2.389299 3.524302 17 O 6.241894 5.057090 3.840922 4.181915 5.562449 18 H 4.857857 4.609814 3.442948 2.193924 2.689595 19 H 4.365126 3.151618 2.144924 2.918332 4.204962 6 7 8 9 10 6 C 0.000000 7 H 4.836921 0.000000 8 H 2.159701 4.732348 0.000000 9 H 3.408848 2.419751 2.480118 0.000000 10 C 4.287133 1.105197 4.666904 2.733365 0.000000 11 C 3.810363 3.937745 5.389379 4.665520 2.854165 12 H 2.157548 5.551733 4.306459 4.979465 4.656836 13 H 1.088583 5.906369 2.486762 4.305752 5.375711 14 H 4.453658 4.041631 5.921569 5.003601 2.946237 15 S 5.235804 2.421674 5.976989 4.264293 1.843482 16 O 4.653879 3.662406 5.968533 4.878776 2.730490 17 O 6.455194 3.052507 7.181248 5.271310 2.612498 18 H 4.076247 5.010474 5.928026 5.564072 3.942874 19 H 4.789453 1.753345 5.235051 3.345519 1.110994 11 12 13 14 15 11 C 0.000000 12 H 2.750458 0.000000 13 H 4.687562 2.483692 0.000000 14 H 1.106655 3.444976 5.338461 0.000000 15 S 2.706048 5.037658 6.273772 2.997215 0.000000 16 O 1.432297 3.830904 5.577232 2.083953 1.684669 17 O 3.478957 6.106944 7.507388 3.329672 1.462693 18 H 1.108723 2.457059 4.766428 1.803715 3.579618 19 H 3.040380 4.997518 5.856334 2.712569 2.446591 16 17 18 19 16 O 0.000000 17 O 2.579173 0.000000 18 H 1.995269 4.317336 0.000000 19 H 3.177175 2.649022 4.139981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038473 0.6935803 0.5704709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581974681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785929847864E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 -0.000062656 0.000051697 0.000118064 2 6 -0.000082511 0.000020841 -0.000120335 3 6 -0.000005800 -0.000031096 -0.000181411 4 6 -0.000006160 -0.000024912 -0.000069610 5 6 0.000006047 -0.000000104 0.000171791 6 6 -0.000059542 0.000048589 0.000270073 7 1 -0.000006836 0.000026527 -0.000043669 8 1 -0.000005270 0.000007490 0.000015875 9 1 -0.000010910 0.000007252 -0.000020265 10 6 0.000010076 -0.000145450 -0.000288027 11 6 0.000039880 -0.000045770 -0.000191569 12 1 0.000005022 -0.000004688 0.000024096 13 1 0.000009674 0.000000324 0.000042416 14 1 0.000009077 0.000000010 -0.000021768 15 16 0.000495461 0.000002720 0.000197245 16 8 -0.000040831 -0.000156764 -0.000338412 17 8 -0.000285489 0.000286472 0.000509666 18 1 0.000003105 -0.000005290 -0.000018481 19 1 -0.000012336 -0.000037850 -0.000055678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509666 RMS 0.000144785 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039173910 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.91342 # 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 -2.984773 -1.063563 -0.183377 2 6 0 -1.700572 -1.557477 0.054145 3 6 0 -0.634329 -0.670754 0.272413 4 6 0 -0.869848 0.718688 0.243696 5 6 0 -2.159561 1.205641 0.001425 6 6 0 -3.216320 0.316258 -0.207725 7 1 0 0.845726 -2.252515 0.330375 8 1 0 -3.809295 -1.755531 -0.350741 9 1 0 -1.528566 -2.631892 0.073878 10 6 0 0.733522 -1.173596 0.542440 11 6 0 0.298086 1.648046 0.417435 12 1 0 -2.340122 2.279595 -0.028500 13 1 0 -4.218988 0.696947 -0.394062 14 1 0 0.699568 1.636817 1.448640 15 16 0 1.990290 -0.270980 -0.459448 16 8 0 1.328714 1.276921 -0.505499 17 8 0 3.181266 -0.277085 0.390099 18 1 0 0.075591 2.694888 0.127848 19 1 0 0.983907 -1.072565 1.620341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426238 1.403849 0.000000 4 C 2.798521 2.430423 1.409555 0.000000 5 C 2.421655 2.801477 2.433234 1.399707 0.000000 6 C 1.399326 2.424242 2.805602 2.423151 1.396955 7 H 4.043547 2.653868 2.167000 3.432019 4.593344 8 H 1.089342 2.156356 3.412546 3.887861 3.407958 9 H 2.155545 1.088276 2.164517 3.418938 3.889739 10 C 3.790071 2.512093 1.482154 2.498156 3.784627 11 C 4.300112 3.794995 2.503450 1.502651 2.531564 12 H 3.408265 3.890883 3.421234 2.161534 1.089438 13 H 2.160341 3.409653 3.894172 3.409391 2.157873 14 H 4.850763 4.231879 2.913362 2.181265 3.233414 15 S 5.045359 3.942247 2.753918 3.107127 4.428778 16 O 4.918109 4.186118 2.872651 2.388847 3.525637 17 O 6.242392 5.058123 3.837654 4.174269 5.556436 18 H 4.856814 4.608990 3.442737 2.193773 2.688819 19 H 4.359346 3.145558 2.144073 2.922353 4.206246 6 7 8 9 10 6 C 0.000000 7 H 4.836152 0.000000 8 H 2.159718 4.730764 0.000000 9 H 3.408725 2.418053 2.479927 0.000000 10 C 4.287618 1.105273 4.666220 2.731890 0.000000 11 C 3.809925 3.939779 5.389342 4.666107 2.857777 12 H 2.157437 5.551436 4.306338 4.979138 4.658089 13 H 1.088572 5.905545 2.486840 4.305637 5.376181 14 H 4.452145 4.049541 5.922469 5.007637 2.953095 15 S 5.245664 2.420811 5.987561 4.270912 1.843356 16 O 4.654983 3.659081 5.968152 4.876324 2.730835 17 O 6.452794 3.059515 7.183494 5.275190 2.611204 18 H 4.075189 5.011080 5.926855 5.563346 3.945874 19 H 4.786706 1.753678 5.227465 3.336999 1.111202 11 12 13 14 15 11 C 0.000000 12 H 2.749155 0.000000 13 H 4.686904 2.483656 0.000000 14 H 1.106661 3.440177 5.335831 0.000000 15 S 2.704651 5.044166 6.284607 2.991062 0.000000 16 O 1.432387 3.833176 5.579048 2.084228 1.683983 17 O 3.466930 6.098981 7.505158 3.307923 1.462940 18 H 1.108713 2.456132 4.765246 1.803705 3.578737 19 H 3.052713 5.000482 5.853128 2.729667 2.445582 16 17 18 19 16 O 0.000000 17 O 2.578562 0.000000 18 H 1.995513 4.306578 0.000000 19 H 3.187189 2.640960 4.152864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074338 0.6928827 0.5699999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582559097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786643362737E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000051553 0.000045381 0.000108219 2 6 -0.000075738 0.000020256 -0.000105758 3 6 -0.000004404 -0.000027801 -0.000162093 4 6 -0.000006988 -0.000021751 -0.000064696 5 6 0.000010179 -0.000002830 0.000152076 6 6 -0.000049073 0.000041642 0.000241773 7 1 -0.000006265 0.000029418 -0.000038863 8 1 -0.000003896 0.000006723 0.000014626 9 1 -0.000010220 0.000007171 -0.000017852 10 6 0.000012330 -0.000132419 -0.000259476 11 6 0.000034792 -0.000040198 -0.000173325 12 1 0.000005250 -0.000004915 0.000021330 13 1 0.000010921 -0.000000625 0.000038160 14 1 0.000007683 0.000000440 -0.000019679 15 16 0.000445123 0.000004809 0.000193598 16 8 -0.000029260 -0.000139872 -0.000296746 17 8 -0.000279574 0.000254050 0.000441428 18 1 0.000002717 -0.000004944 -0.000017019 19 1 -0.000012024 -0.000034532 -0.000055703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445123 RMS 0.000129871 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044749005 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.18267 # 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 -2.988254 -1.061556 -0.178359 2 6 0 -1.703002 -1.557167 0.049382 3 6 0 -0.634439 -0.672235 0.264561 4 6 0 -0.868929 0.717381 0.240792 5 6 0 -2.159900 1.206145 0.008434 6 6 0 -3.218905 0.318535 -0.196274 7 1 0 0.842963 -2.256332 0.305791 8 1 0 -3.814356 -1.752313 -0.342864 9 1 0 -1.531874 -2.631808 0.064384 10 6 0 0.732919 -1.179474 0.529531 11 6 0 0.299878 1.646522 0.409296 12 1 0 -2.339620 2.280360 -0.016990 13 1 0 -4.222517 0.700684 -0.374292 14 1 0 0.704418 1.637392 1.439340 15 16 0 1.996687 -0.270863 -0.457773 16 8 0 1.327346 1.272571 -0.516144 17 8 0 3.175655 -0.268159 0.408794 18 1 0 0.076896 2.692810 0.118113 19 1 0 0.981157 -1.090752 1.609222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426561 1.404006 0.000000 4 C 2.798543 2.430203 1.409462 0.000000 5 C 2.421473 2.801130 2.433299 1.399817 0.000000 6 C 1.399347 2.424164 2.805969 2.423323 1.396871 7 H 4.042291 2.652643 2.166513 3.431876 4.592859 8 H 1.089335 2.156329 3.412830 3.887876 3.407801 9 H 2.155379 1.088284 2.164575 3.418725 3.889400 10 C 3.789742 2.511355 1.482284 2.499469 3.785647 11 C 4.300098 3.795351 2.504103 1.502600 2.530837 12 H 3.408104 3.890541 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894528 3.409569 2.157860 14 H 4.851505 4.234721 2.916680 2.181366 3.230756 15 S 5.054988 3.949618 2.757841 3.110687 4.435777 16 O 4.917993 4.184524 2.870605 2.388475 3.527107 17 O 6.242436 5.058854 3.834174 4.166314 5.549956 18 H 4.855750 4.608152 3.442524 2.193617 2.688022 19 H 4.353450 3.139324 2.143227 2.926562 4.207672 6 7 8 9 10 6 C 0.000000 7 H 4.835368 0.000000 8 H 2.159736 4.729208 0.000000 9 H 3.408598 2.416424 2.479736 0.000000 10 C 4.288092 1.105348 4.665504 2.730370 0.000000 11 C 3.809476 3.941818 5.389318 4.666732 2.861509 12 H 2.157324 5.551090 4.306215 4.978802 4.659359 13 H 1.088561 5.904706 2.486921 4.305520 5.376638 14 H 4.450515 4.057735 5.923315 5.011743 2.960286 15 S 5.255300 2.419959 5.998010 4.277552 1.843218 16 O 4.656276 3.655594 5.968002 4.874046 2.731173 17 O 6.449862 3.066740 7.185259 5.278852 2.609987 18 H 4.074105 5.011596 5.925661 5.562606 3.948951 19 H 4.783976 1.754026 5.219698 3.328168 1.111407 11 12 13 14 15 11 C 0.000000 12 H 2.747803 0.000000 13 H 4.686223 2.483615 0.000000 14 H 1.106673 3.435181 5.333045 0.000000 15 S 2.703208 5.050404 6.295187 2.985034 0.000000 16 O 1.432470 3.835548 5.581054 2.084479 1.683334 17 O 3.454865 6.090525 7.502322 3.286360 1.463185 18 H 1.108705 2.455181 4.764030 1.803699 3.577793 19 H 3.065393 5.003651 5.849940 2.747401 2.444583 16 17 18 19 16 O 0.000000 17 O 2.577907 0.000000 18 H 1.995742 4.295828 0.000000 19 H 3.197237 2.633156 4.166106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107132 0.6922316 0.5695663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592389294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787276706337E-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=1.25D-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=8.99D-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=7.69D-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 -0.000040982 0.000039158 0.000098274 2 6 -0.000069145 0.000019671 -0.000091529 3 6 -0.000003139 -0.000024639 -0.000142938 4 6 -0.000008161 -0.000018593 -0.000059527 5 6 0.000013541 -0.000005324 0.000132685 6 6 -0.000039431 0.000035114 0.000213695 7 1 -0.000005712 0.000032428 -0.000033906 8 1 -0.000002551 0.000005981 0.000013367 9 1 -0.000009522 0.000007050 -0.000015495 10 6 0.000014489 -0.000119416 -0.000230743 11 6 0.000029729 -0.000034893 -0.000154799 12 1 0.000005392 -0.000005087 0.000018607 13 1 0.000012050 -0.000001509 0.000033932 14 1 0.000006357 0.000000777 -0.000017597 15 16 0.000396460 0.000006463 0.000189092 16 8 -0.000018928 -0.000123180 -0.000256578 17 8 -0.000271064 0.000221732 0.000374765 18 1 0.000002348 -0.000004618 -0.000015458 19 1 -0.000011732 -0.000031115 -0.000055846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396460 RMS 0.000115339 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051805161 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.45193 # 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 -2.991656 -1.059593 -0.173201 2 6 0 -1.705411 -1.556862 0.044734 3 6 0 -0.634522 -0.673709 0.256675 4 6 0 -0.867945 0.716066 0.237778 5 6 0 -2.160115 1.206599 0.015346 6 6 0 -3.221348 0.320746 -0.184806 7 1 0 0.840204 -2.259984 0.280681 8 1 0 -3.819334 -1.749151 -0.334738 9 1 0 -1.535201 -2.631712 0.055092 10 6 0 0.732331 -1.185390 0.516414 11 6 0 0.301651 1.645069 0.401064 12 1 0 -2.338959 2.281061 -0.005652 13 1 0 -4.225843 0.704326 -0.354503 14 1 0 0.709062 1.638211 1.430013 15 16 0 2.003001 -0.270690 -0.456019 16 8 0 1.326186 1.268298 -0.526595 17 8 0 3.169650 -0.259312 0.427396 18 1 0 0.078137 2.690745 0.108110 19 1 0 0.978401 -1.109311 1.597775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426887 1.404166 0.000000 4 C 2.798574 2.429983 1.409368 0.000000 5 C 2.421288 2.800774 2.433357 1.399929 0.000000 6 C 1.399367 2.424080 2.806334 2.423501 1.396786 7 H 4.041052 2.651454 2.166025 3.431689 4.592332 8 H 1.089327 2.156303 3.413117 3.887900 3.407642 9 H 2.155212 1.088293 2.164633 3.418512 3.889052 10 C 3.789389 2.510589 1.482420 2.500811 3.786677 11 C 4.300099 3.795738 2.504795 1.502552 2.530084 12 H 3.407940 3.890189 3.421196 2.161561 1.089447 13 H 2.160440 3.409537 3.894882 3.409753 2.157846 14 H 4.852191 4.237590 2.920087 2.181450 3.227963 15 S 5.064480 3.956932 2.761681 3.114061 4.442533 16 O 4.918102 4.183125 2.868672 2.388187 3.528711 17 O 6.242024 5.059278 3.830483 4.158064 5.543020 18 H 4.854669 4.607302 3.442311 2.193455 2.687205 19 H 4.347434 3.132903 2.142387 2.930971 4.209252 6 7 8 9 10 6 C 0.000000 7 H 4.834568 0.000000 8 H 2.159754 4.727683 0.000000 9 H 3.408467 2.414875 2.479545 0.000000 10 C 4.288558 1.105423 4.664755 2.728803 0.000000 11 C 3.809015 3.943853 5.389308 4.667395 2.865360 12 H 2.157207 5.550690 4.306090 4.978459 4.660650 13 H 1.088550 5.903849 2.487004 4.305401 5.377082 14 H 4.448761 4.066213 5.924097 5.015911 2.967815 15 S 5.264710 2.419114 6.008339 4.284219 1.843069 16 O 4.657762 3.651938 5.968097 4.871958 2.731505 17 O 6.446403 3.074172 7.186540 5.282283 2.608845 18 H 4.072996 5.012011 5.924447 5.561854 3.952101 19 H 4.781271 1.754389 5.211743 3.319001 1.111612 11 12 13 14 15 11 C 0.000000 12 H 2.746402 0.000000 13 H 4.685518 2.483570 0.000000 14 H 1.106692 3.429989 5.330096 0.000000 15 S 2.701725 5.056370 6.305511 2.979143 0.000000 16 O 1.432543 3.838015 5.583253 2.084704 1.682720 17 O 3.442787 6.081595 7.498886 3.265016 1.463428 18 H 1.108701 2.454208 4.762785 1.803696 3.576792 19 H 3.078428 5.007043 5.846779 2.765785 2.443596 16 17 18 19 16 O 0.000000 17 O 2.577218 0.000000 18 H 1.995954 4.285118 0.000000 19 H 3.207324 2.625616 4.179714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136789 0.6916261 0.5691687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610324074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787831249683E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=7.72D-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 -0.000030936 0.000033102 0.000088090 2 6 -0.000062689 0.000019099 -0.000077808 3 6 -0.000001990 -0.000021631 -0.000123962 4 6 -0.000009635 -0.000015435 -0.000054029 5 6 0.000016179 -0.000007560 0.000113834 6 6 -0.000030601 0.000029021 0.000185950 7 1 -0.000005177 0.000035538 -0.000028785 8 1 -0.000001237 0.000005272 0.000012075 9 1 -0.000008812 0.000006897 -0.000013219 10 6 0.000016549 -0.000106501 -0.000201785 11 6 0.000024775 -0.000029890 -0.000136102 12 1 0.000005450 -0.000005205 0.000015961 13 1 0.000013059 -0.000002323 0.000029751 14 1 0.000005113 0.000001021 -0.000015547 15 16 0.000349496 0.000007523 0.000183767 16 8 -0.000009960 -0.000106922 -0.000218148 17 8 -0.000260134 0.000189900 0.000309860 18 1 0.000002007 -0.000004315 -0.000013810 19 1 -0.000011457 -0.000027592 -0.000056091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349496 RMS 0.000101270 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060918937 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.72119 # 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 -2.994977 -1.057678 -0.167894 2 6 0 -1.707799 -1.556562 0.040216 3 6 0 -0.634580 -0.675172 0.248756 4 6 0 -0.866898 0.714746 0.234648 5 6 0 -2.160208 1.207002 0.022150 6 6 0 -3.223648 0.322889 -0.173326 7 1 0 0.837450 -2.263451 0.255023 8 1 0 -3.824225 -1.746052 -0.326344 9 1 0 -1.538544 -2.631607 0.046025 10 6 0 0.731759 -1.191339 0.503077 11 6 0 0.303398 1.643691 0.392741 12 1 0 -2.338144 2.281697 0.005492 13 1 0 -4.228965 0.707870 -0.334711 14 1 0 0.713491 1.639275 1.420665 15 16 0 2.009232 -0.270459 -0.454187 16 8 0 1.325238 1.264114 -0.536845 17 8 0 3.163256 -0.250567 0.445902 18 1 0 0.079310 2.688696 0.097845 19 1 0 0.975642 -1.128252 1.585976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427217 1.404328 0.000000 4 C 2.798615 2.429766 1.409271 0.000000 5 C 2.421102 2.800409 2.433408 1.400043 0.000000 6 C 1.399387 2.423991 2.806698 2.423688 1.396700 7 H 4.039831 2.650307 2.165534 3.431454 4.591757 8 H 1.089320 2.156277 3.413409 3.887933 3.407482 9 H 2.155043 1.088302 2.164691 3.418298 3.888696 10 C 3.789014 2.509795 1.482561 2.502183 3.787718 11 C 4.300114 3.796157 2.505526 1.502506 2.529306 12 H 3.407773 3.889830 3.421167 2.161576 1.089453 13 H 2.160489 3.409472 3.895234 3.409943 2.157832 14 H 4.852815 4.240479 2.923582 2.181518 3.225035 15 S 5.073833 3.964192 2.765440 3.117250 4.449047 16 O 4.918445 4.181929 2.866860 2.387984 3.530449 17 O 6.241154 5.059385 3.826579 4.149530 5.535642 18 H 4.853574 4.606442 3.442096 2.193286 2.686371 19 H 4.341296 3.126289 2.141554 2.935590 4.211000 6 7 8 9 10 6 C 0.000000 7 H 4.833751 0.000000 8 H 2.159774 4.726193 0.000000 9 H 3.408333 2.413413 2.479355 0.000000 10 C 4.289015 1.105498 4.663972 2.727185 0.000000 11 C 3.808543 3.945876 5.389314 4.668097 2.869331 12 H 2.157087 5.550228 4.305963 4.978108 4.661960 13 H 1.088539 5.902973 2.487091 4.305279 5.377515 14 H 4.446880 4.074967 5.924808 5.020132 2.975681 15 S 5.273895 2.418278 6.018549 4.290914 1.842908 16 O 4.659443 3.648110 5.968448 4.870074 2.731832 17 O 6.442424 3.081803 7.187331 5.285468 2.607777 18 H 4.071868 5.012310 5.923218 5.561093 3.955323 19 H 4.778597 1.754768 5.203592 3.309480 1.111814 11 12 13 14 15 11 C 0.000000 12 H 2.744951 0.000000 13 H 4.684790 2.483520 0.000000 14 H 1.106718 3.424602 5.326981 0.000000 15 S 2.700209 5.062063 6.315576 2.973398 0.000000 16 O 1.432607 3.840569 5.585645 2.084904 1.682141 17 O 3.430718 6.072209 7.494857 3.243919 1.463668 18 H 1.108700 2.453214 4.761513 1.803697 3.575744 19 H 3.091827 5.010675 5.843656 2.784826 2.442618 16 17 18 19 16 O 0.000000 17 O 2.576501 0.000000 18 H 1.996147 4.274475 0.000000 19 H 3.217453 2.618350 4.193691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163248 0.6910659 0.5688063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635529339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.chk" B after Tr= -0.000116 -0.000166 -0.000305 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788308602496E-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=8.84D-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=6.05D-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=3.83D-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 -0.000021424 0.000027278 0.000077585 2 6 -0.000056362 0.000018550 -0.000064743 3 6 -0.000000941 -0.000018792 -0.000105202 4 6 -0.000011361 -0.000012293 -0.000048169 5 6 0.000018138 -0.000009523 0.000095701 6 6 -0.000022570 0.000023378 0.000158656 7 1 -0.000004663 0.000038727 -0.000023493 8 1 0.000000041 0.000004601 0.000010734 9 1 -0.000008094 0.000006719 -0.000011047 10 6 0.000018508 -0.000093738 -0.000172608 11 6 0.000019995 -0.000025228 -0.000117341 12 1 0.000005430 -0.000005276 0.000013419 13 1 0.000013945 -0.000003065 0.000025635 14 1 0.000003960 0.000001172 -0.000013546 15 16 0.000304278 0.000007885 0.000177668 16 8 -0.000002424 -0.000091289 -0.000181636 17 8 -0.000246954 0.000158895 0.000246896 18 1 0.000001699 -0.000004040 -0.000012089 19 1 -0.000011202 -0.000023960 -0.000056422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304278 RMS 0.000087761 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072979121 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.99045 # 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 -2.998213 -1.055814 -0.162429 2 6 0 -1.710163 -1.556270 0.035837 3 6 0 -0.634611 -0.676624 0.240809 4 6 0 -0.865791 0.713423 0.231402 5 6 0 -2.160182 1.207357 0.028837 6 6 0 -3.225804 0.324962 -0.161842 7 1 0 0.834700 -2.266713 0.228800 8 1 0 -3.829024 -1.743023 -0.317670 9 1 0 -1.541897 -2.631494 0.037204 10 6 0 0.731203 -1.197316 0.489513 11 6 0 0.305117 1.642390 0.384333 12 1 0 -2.337179 2.282270 0.016429 13 1 0 -4.231881 0.711312 -0.314930 14 1 0 0.717700 1.640586 1.411304 15 16 0 2.015379 -0.270168 -0.452276 16 8 0 1.324501 1.260028 -0.546890 17 8 0 3.156475 -0.241943 0.464307 18 1 0 0.080408 2.686666 0.087325 19 1 0 0.972884 -1.147580 1.573806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427550 1.404493 0.000000 4 C 2.798665 2.429550 1.409171 0.000000 5 C 2.420913 2.800035 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807059 2.423882 1.396613 7 H 4.038633 2.649206 2.165041 3.431164 4.591128 8 H 1.089312 2.156250 3.413704 3.887975 3.407321 9 H 2.154872 1.088312 2.164749 3.418084 3.888331 10 C 3.788614 2.508972 1.482708 2.503584 3.788770 11 C 4.300145 3.796608 2.506295 1.502463 2.528504 12 H 3.407604 3.889462 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895583 3.410139 2.157817 14 H 4.853372 4.243385 2.927160 2.181569 3.221972 15 S 5.083046 3.971395 2.769119 3.120258 4.455318 16 O 4.919023 4.180943 2.865171 2.387864 3.532315 17 O 6.239821 5.059171 3.822464 4.140724 5.527833 18 H 4.852468 4.605573 3.441879 2.193113 2.685521 19 H 4.335037 3.119474 2.140729 2.940426 4.212928 6 7 8 9 10 6 C 0.000000 7 H 4.832915 0.000000 8 H 2.159796 4.724743 0.000000 9 H 3.408195 2.412051 2.479166 0.000000 10 C 4.289464 1.105573 4.663155 2.725516 0.000000 11 C 3.808061 3.947877 5.389337 4.668838 2.873420 12 H 2.156963 5.549699 4.305834 4.977749 4.663293 13 H 1.088529 5.902078 2.487179 4.305156 5.377936 14 H 4.444871 4.083992 5.925441 5.024400 2.983885 15 S 5.282852 2.417448 6.028637 4.297635 1.842736 16 O 4.661317 3.644104 5.969059 4.868402 2.732155 17 O 6.437929 3.089627 7.187623 5.288390 2.606782 18 H 4.070721 5.012478 5.921978 5.560325 3.958612 19 H 4.775964 1.755162 5.195243 3.299586 1.112013 11 12 13 14 15 11 C 0.000000 12 H 2.743452 0.000000 13 H 4.684040 2.483466 0.000000 14 H 1.106751 3.419023 5.323700 0.000000 15 S 2.698664 5.067484 6.325380 2.967808 0.000000 16 O 1.432662 3.843203 5.588226 2.085079 1.681596 17 O 3.418676 6.062382 7.490241 3.223095 1.463906 18 H 1.108702 2.452202 4.760218 1.803703 3.574654 19 H 3.105591 5.014561 5.840581 2.804532 2.441650 16 17 18 19 16 O 0.000000 17 O 2.575765 0.000000 18 H 1.996320 4.263924 0.000000 19 H 3.227625 2.611367 4.208038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186454 0.6905509 0.5684784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667435992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_TS_freeze_pm6(2)_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788710606590E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 -0.000012452 0.000021733 0.000066736 2 6 -0.000050182 0.000018026 -0.000052446 3 6 0.000000016 -0.000016132 -0.000086707 4 6 -0.000013285 -0.000009191 -0.000041936 5 6 0.000019456 -0.000011210 0.000078412 6 6 -0.000015335 0.000018201 0.000131925 7 1 -0.000004167 0.000041972 -0.000018028 8 1 0.000001276 0.000003971 0.000009327 9 1 -0.000007369 0.000006520 -0.000009002 10 6 0.000020373 -0.000081191 -0.000143271 11 6 0.000015446 -0.000020943 -0.000098638 12 1 0.000005341 -0.000005302 0.000010989 13 1 0.000014708 -0.000003734 0.000021628 14 1 0.000002902 0.000001228 -0.000011612 15 16 0.000260813 0.000007528 0.000170838 16 8 0.000003686 -0.000076470 -0.000147162 17 8 -0.000231687 0.000129007 0.000186078 18 1 0.000001429 -0.000003795 -0.000010306 19 1 -0.000010970 -0.000020216 -0.000056823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260813 RMS 0.000074933 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089447617 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 14.25971 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001356 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 -0.07514 -14.25971 2 -0.07510 -13.99045 3 -0.07506 -13.72119 4 -0.07500 -13.45193 5 -0.07494 -13.18267 6 -0.07487 -12.91342 7 -0.07479 -12.64416 8 -0.07470 -12.37490 9 -0.07460 -12.10565 10 -0.07450 -11.83639 11 -0.07439 -11.56713 12 -0.07426 -11.29788 13 -0.07413 -11.02862 14 -0.07400 -10.75937 15 -0.07385 -10.49012 16 -0.07370 -10.22088 17 -0.07353 -9.95164 18 -0.07336 -9.68241 19 -0.07318 -9.41319 20 -0.07298 -9.14397 21 -0.07278 -8.87477 22 -0.07257 -8.60558 23 -0.07234 -8.33639 24 -0.07209 -8.06722 25 -0.07183 -7.79806 26 -0.07155 -7.52894 27 -0.07125 -7.25987 28 -0.07092 -6.99088 29 -0.07056 -6.72198 30 -0.07014 -6.45316 31 -0.06967 -6.18436 32 -0.06911 -5.91551 33 -0.06845 -5.64662 34 -0.06767 -5.37772 35 -0.06674 -5.10891 36 -0.06563 -4.84037 37 -0.06426 -4.57214 38 -0.06253 -4.30393 39 -0.06031 -4.03577 40 -0.05742 -3.76772 41 -0.05367 -3.49927 42 -0.04899 -3.23036 43 -0.04347 -2.96125 44 -0.03735 -2.69206 45 -0.03091 -2.42283 46 -0.02447 -2.15360 47 -0.01835 -1.88436 48 -0.01287 -1.61513 49 -0.00829 -1.34589 50 -0.00479 -1.07667 51 -0.00238 -0.80747 52 -0.00092 -0.53830 53 -0.00020 -0.26918 54 0.00000 0.00000 55 -0.00015 0.26918 56 -0.00050 0.53834 57 -0.00098 0.80754 58 -0.00151 1.07675 59 -0.00207 1.34597 60 -0.00262 1.61519 61 -0.00315 1.88441 62 -0.00365 2.15364 63 -0.00411 2.42286 64 -0.00454 2.69210 65 -0.00494 2.96133 66 -0.00531 3.23057 67 -0.00564 3.49981 68 -0.00595 3.76906 69 -0.00623 4.03830 70 -0.00649 4.30755 71 -0.00673 4.57680 72 -0.00695 4.84605 73 -0.00716 5.11531 74 -0.00734 5.38456 75 -0.00752 5.65382 76 -0.00768 5.92307 77 -0.00784 6.19233 78 -0.00798 6.46159 79 -0.00811 6.73085 80 -0.00823 7.00010 81 -0.00835 7.26936 82 -0.00846 7.53862 83 -0.00856 7.80787 84 -0.00865 8.07712 85 -0.00874 8.34636 86 -0.00882 8.61560 87 -0.00890 8.88484 88 -0.00897 9.15408 89 -0.00904 9.42331 90 -0.00910 9.69254 91 -0.00917 9.96178 92 -0.00922 10.23101 93 -0.00928 10.50025 94 -0.00933 10.76949 95 -0.00938 11.03873 96 -0.00943 11.30797 97 -0.00948 11.57720 98 -0.00952 11.84644 99 -0.00956 12.11567 -------------------------------------------------------------------------- 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 -2.998213 -1.055814 -0.162429 2 6 0 -1.710163 -1.556270 0.035837 3 6 0 -0.634611 -0.676624 0.240809 4 6 0 -0.865791 0.713423 0.231402 5 6 0 -2.160182 1.207357 0.028837 6 6 0 -3.225804 0.324962 -0.161842 7 1 0 0.834700 -2.266713 0.228800 8 1 0 -3.829024 -1.743023 -0.317670 9 1 0 -1.541897 -2.631494 0.037204 10 6 0 0.731203 -1.197316 0.489513 11 6 0 0.305117 1.642390 0.384333 12 1 0 -2.337179 2.282270 0.016429 13 1 0 -4.231881 0.711312 -0.314930 14 1 0 0.717700 1.640586 1.411304 15 16 0 2.015379 -0.270168 -0.452276 16 8 0 1.324501 1.260028 -0.546890 17 8 0 3.156475 -0.241943 0.464307 18 1 0 0.080408 2.686666 0.087325 19 1 0 0.972884 -1.147580 1.573806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427550 1.404493 0.000000 4 C 2.798665 2.429550 1.409171 0.000000 5 C 2.420913 2.800035 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807059 2.423882 1.396613 7 H 4.038633 2.649206 2.165041 3.431164 4.591128 8 H 1.089312 2.156250 3.413704 3.887975 3.407321 9 H 2.154872 1.088312 2.164749 3.418084 3.888331 10 C 3.788614 2.508972 1.482708 2.503584 3.788770 11 C 4.300145 3.796608 2.506295 1.502463 2.528504 12 H 3.407604 3.889462 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895583 3.410139 2.157817 14 H 4.853372 4.243385 2.927160 2.181569 3.221972 15 S 5.083046 3.971395 2.769119 3.120258 4.455318 16 O 4.919023 4.180943 2.865171 2.387864 3.532315 17 O 6.239821 5.059171 3.822464 4.140724 5.527833 18 H 4.852468 4.605573 3.441879 2.193113 2.685521 19 H 4.335037 3.119474 2.140729 2.940426 4.212928 6 7 8 9 10 6 C 0.000000 7 H 4.832915 0.000000 8 H 2.159796 4.724743 0.000000 9 H 3.408195 2.412051 2.479166 0.000000 10 C 4.289464 1.105573 4.663155 2.725516 0.000000 11 C 3.808061 3.947877 5.389337 4.668838 2.873420 12 H 2.156963 5.549699 4.305834 4.977749 4.663293 13 H 1.088529 5.902078 2.487179 4.305156 5.377936 14 H 4.444871 4.083992 5.925441 5.024400 2.983885 15 S 5.282852 2.417448 6.028637 4.297635 1.842736 16 O 4.661317 3.644104 5.969059 4.868402 2.732155 17 O 6.437929 3.089627 7.187623 5.288390 2.606782 18 H 4.070721 5.012478 5.921978 5.560325 3.958612 19 H 4.775964 1.755162 5.195243 3.299586 1.112013 11 12 13 14 15 11 C 0.000000 12 H 2.743452 0.000000 13 H 4.684040 2.483466 0.000000 14 H 1.106751 3.419023 5.323700 0.000000 15 S 2.698664 5.067484 6.325380 2.967808 0.000000 16 O 1.432662 3.843203 5.588226 2.085079 1.681596 17 O 3.418676 6.062382 7.490241 3.223095 1.463906 18 H 1.108702 2.452202 4.760218 1.803703 3.574654 19 H 3.105591 5.014561 5.840581 2.804532 2.441650 16 17 18 19 16 O 0.000000 17 O 2.575765 0.000000 18 H 1.996320 4.263924 0.000000 19 H 3.227625 2.611367 4.208038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186454 0.6905509 0.5684784 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03083 0.30217 -0.22923 -0.15383 0.35748 2 1PX 0.01737 0.09431 -0.04622 0.06416 0.04712 3 1PY 0.00841 0.07322 -0.04412 -0.11119 -0.02612 4 1PZ 0.00293 0.01752 -0.00911 0.00794 0.00683 5 2 C 1S 0.06073 0.31983 -0.18968 0.18541 0.29812 6 1PX 0.02466 -0.00466 0.04358 0.16766 -0.10222 7 1PY 0.02584 0.12445 -0.04972 0.00395 0.00083 8 1PZ 0.00383 0.00282 0.00424 0.02924 -0.01819 9 3 C 1S 0.16181 0.36636 -0.05406 0.40521 -0.03682 10 1PX 0.04760 -0.09596 0.09324 0.10713 -0.06891 11 1PY 0.02417 0.05705 0.05538 -0.10273 -0.17203 12 1PZ 0.00141 -0.01476 0.00954 0.02034 -0.02316 13 4 C 1S 0.13837 0.38674 0.06259 -0.00690 -0.39686 14 1PX 0.04660 -0.05870 0.14958 0.11663 -0.00007 15 1PY -0.02645 -0.06623 0.07162 -0.16305 -0.10424 16 1PZ -0.00126 -0.01547 0.00450 0.02397 -0.01488 17 5 C 1S 0.04815 0.32923 -0.11855 -0.29846 -0.26228 18 1PX 0.02384 0.04086 0.06019 0.06627 -0.14617 19 1PY -0.01831 -0.11655 0.06893 0.03517 -0.03609 20 1PZ 0.00207 0.00357 0.00686 0.01322 -0.02763 21 6 C 1S 0.02881 0.30162 -0.21278 -0.33313 0.10966 22 1PX 0.01766 0.11454 -0.04880 -0.04825 -0.04807 23 1PY -0.00432 -0.03870 0.04145 -0.02003 -0.15582 24 1PZ 0.00245 0.01721 -0.00751 -0.00752 -0.01235 25 7 H 1S 0.08055 0.03124 -0.01728 0.19316 0.00580 26 8 H 1S 0.00656 0.08521 -0.07514 -0.05973 0.15280 27 9 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 28 10 C 1S 0.23487 0.08871 -0.00195 0.43909 -0.02210 29 1PX 0.04593 -0.10118 -0.01378 -0.11261 0.00121 30 1PY 0.07173 0.02126 0.03085 0.00935 -0.02649 31 1PZ -0.03330 -0.00534 -0.00202 -0.01549 -0.01503 32 11 C 1S 0.15807 0.18677 0.35684 -0.09999 -0.26153 33 1PX 0.04586 -0.04497 0.11265 -0.03329 0.18873 34 1PY -0.07023 -0.05383 -0.06270 -0.03247 0.00745 35 1PZ -0.03589 -0.02637 -0.10537 0.04686 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0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863604 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779397 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562154 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699608 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845719 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.792094 Mulliken charges: 1 1 C -0.110838 2 C -0.206676 3 C 0.092981 4 C -0.102348 5 C -0.123433 6 C -0.167083 7 H 0.189313 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018022 12 H 0.149116 13 H 0.151022 14 H 0.136396 15 S 1.220603 16 O -0.562154 17 O -0.699608 18 H 0.154281 19 H 0.207906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052743 3 C 0.092981 4 C -0.102348 5 C 0.025682 6 C -0.016061 10 C -0.214183 11 C 0.272654 15 S 1.220603 16 O -0.562154 17 O -0.699608 APT charges: 1 1 C -0.110838 2 C -0.206676 3 C 0.092981 4 C -0.102348 5 C -0.123433 6 C -0.167083 7 H 0.189313 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018022 12 H 0.149116 13 H 0.151022 14 H 0.136396 15 S 1.220603 16 O -0.562154 17 O -0.699608 18 H 0.154281 19 H 0.207906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052743 3 C 0.092981 4 C -0.102348 5 C 0.025682 6 C -0.016061 10 C -0.214183 11 C 0.272654 15 S 1.220603 16 O -0.562154 17 O -0.699608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0453 Y= -0.9981 Z= -0.6137 Tot= 4.2116 N-N= 3.410667435992D+02 E-N=-6.103376907566D+02 KE=-3.436848017350D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159760 -0.937889 2 O -1.112295 -1.079593 3 O -1.071542 -0.938552 4 O -1.004084 -0.990068 5 O -0.982657 -0.936464 6 O -0.916753 -0.876758 7 O -0.870835 -0.846040 8 O -0.806704 -0.727212 9 O -0.787761 -0.760761 10 O -0.716876 -0.689345 11 O -0.653528 -0.585870 12 O -0.621494 -0.559817 13 O -0.610649 -0.550941 14 O -0.586608 -0.584602 15 O -0.563173 -0.500538 16 O -0.544525 -0.497308 17 O -0.535538 -0.492259 18 O -0.527465 -0.491685 19 O -0.518536 -0.446864 20 O -0.494398 -0.437370 21 O -0.476438 -0.434498 22 O -0.468013 -0.421061 23 O -0.456273 -0.360018 24 O -0.448989 -0.416118 25 O -0.406938 -0.292106 26 O -0.399256 -0.282676 27 O -0.366316 -0.388642 28 O -0.359074 -0.383914 29 O -0.326051 -0.275270 30 V -0.005195 -0.252427 31 V -0.002216 -0.275475 32 V 0.010353 -0.147062 33 V 0.030734 -0.158010 34 V 0.044785 -0.116267 35 V 0.083325 -0.234825 36 V 0.112776 -0.148424 37 V 0.123377 -0.197965 38 V 0.133293 -0.196823 39 V 0.156985 -0.230158 40 V 0.164072 -0.217076 41 V 0.168722 -0.170912 42 V 0.173509 -0.205782 43 V 0.175709 -0.223076 44 V 0.183136 -0.228185 45 V 0.190263 -0.240749 46 V 0.195213 -0.245289 47 V 0.199050 -0.258037 48 V 0.204284 -0.250296 49 V 0.207758 -0.123940 50 V 0.209971 -0.213521 51 V 0.213682 -0.148751 52 V 0.215012 -0.226639 53 V 0.217785 -0.228647 54 V 0.221409 -0.192293 55 V 0.230005 -0.123154 56 V 0.234151 -0.106424 57 V 0.266205 -0.030337 Total kinetic energy from orbitals=-3.436848017350D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.395 -5.622 95.102 11.357 -2.423 30.588 This type of calculation cannot be archived. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 5 minutes 39.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 17:30:04 2017.