Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10628. 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_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 -1.67686 2.08647 0.17596 C -1.05197 0.91381 0.35955 C -1.55999 -0.37661 -0.17967 C -2.73063 -0.51438 -0.81676 H 0.62272 1.76294 1.49505 H -1.31557 3.02144 0.57615 C 0.20511 0.82219 1.13114 C -0.67967 -1.55408 0.05338 H -3.08699 -1.45543 -1.21125 C 0.1215 -1.59834 1.18658 C 0.57185 -0.37519 1.72978 H -0.88445 -2.45358 -0.53008 H 0.5153 -2.53858 1.55945 H 1.30594 -0.38682 2.5381 H -2.59812 2.19369 -0.37602 H -3.4175 0.30303 -0.98698 S 1.39805 0.37194 -0.78908 O 2.7592 0.48621 -0.36692 O 0.65254 -0.83883 -1.16795 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 -1.676864 2.086472 0.175958 2 6 0 -1.051966 0.913810 0.359553 3 6 0 -1.559986 -0.376608 -0.179667 4 6 0 -2.730626 -0.514384 -0.816755 5 1 0 0.622716 1.762938 1.495054 6 1 0 -1.315573 3.021445 0.576149 7 6 0 0.205105 0.822191 1.131142 8 6 0 -0.679671 -1.554083 0.053377 9 1 0 -3.086994 -1.455434 -1.211249 10 6 0 0.121502 -1.598335 1.186579 11 6 0 0.571854 -0.375191 1.729784 12 1 0 -0.884451 -2.453583 -0.530083 13 1 0 0.515303 -2.538583 1.559452 14 1 0 1.305939 -0.386824 2.538100 15 1 0 -2.598120 2.193690 -0.376020 16 1 0 -3.417504 0.303028 -0.986978 17 16 0 1.398046 0.371942 -0.789084 18 8 0 2.759195 0.486207 -0.366917 19 8 0 0.652538 -0.838829 -1.167946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341395 0.000000 3 C 2.491364 1.487959 0.000000 4 C 2.976633 2.498267 1.339874 0.000000 5 H 2.670722 2.194297 3.485188 4.666429 0.000000 6 H 1.079286 2.135071 3.489665 4.055200 2.487004 7 C 2.460201 1.477826 2.504174 3.768189 1.091712 8 C 3.776647 2.514526 1.488527 2.458561 3.844122 9 H 4.056835 3.496008 2.135364 1.080832 5.607490 10 C 4.222947 2.893419 2.487297 3.650059 3.412408 11 C 3.678436 2.485125 2.861948 4.172602 2.151576 12 H 4.662458 3.486954 2.212005 2.692775 4.914446 13 H 5.301961 3.976821 3.464895 4.503309 4.303344 14 H 4.538064 3.463731 3.949669 5.250255 2.485199 15 H 1.079300 2.137698 2.778976 2.746902 3.749700 16 H 2.750076 2.789618 2.136359 1.081175 4.961371 17 S 3.650478 2.759628 3.111538 4.222827 2.784474 18 O 4.747018 3.903274 4.408496 5.598363 3.108299 19 O 3.973610 2.882764 2.466902 3.416782 3.723124 6 7 8 9 10 6 H 0.000000 7 C 2.730787 0.000000 8 C 4.648991 2.755192 0.000000 9 H 5.135676 4.638134 2.721069 0.000000 10 C 4.876492 2.422604 1.388518 4.008048 0.000000 11 C 4.053442 1.388020 2.401342 4.817029 1.412080 12 H 5.602281 3.831122 1.091541 2.512267 2.165714 13 H 5.935731 3.402128 2.159969 4.671888 1.085440 14 H 4.726296 2.157101 3.388066 5.873449 2.167316 15 H 1.799092 3.465634 4.232095 3.775276 4.921129 16 H 3.775086 4.228387 3.467986 1.803253 4.567723 17 S 4.030813 2.305016 2.955710 4.861390 3.068355 18 O 4.890863 2.980007 4.020601 6.217780 3.703524 19 O 4.670872 2.871409 1.943708 3.790274 2.530343 11 12 13 14 15 11 C 0.000000 12 H 3.398167 0.000000 13 H 2.170824 2.516484 0.000000 14 H 1.091967 4.299192 2.492574 0.000000 15 H 4.591546 4.955557 5.986139 5.512969 0.000000 16 H 4.873987 3.771474 5.479601 5.934053 2.149247 17 S 2.754178 3.641492 3.842657 3.413849 4.411205 18 O 3.150019 4.684565 4.230284 3.363519 5.622847 19 O 2.935696 2.318757 3.216628 3.790253 4.515539 16 17 18 19 16 H 0.000000 17 S 4.820107 0.000000 18 O 6.210446 1.429688 0.000000 19 O 4.231055 1.471491 2.614454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588566 0.9421911 0.8589939 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.168813722095 3.942860663934 0.332512430890 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.987927641107 1.726850637492 0.679456700257 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 -2.947946311136 -0.711685979454 -0.339521425117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.160135311337 -0.972044887138 -1.543443267665 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 H5 Shell 5 S 6 bf 17 - 17 1.176762698566 3.331470009257 2.825242613875 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 H6 Shell 6 S 6 bf 18 - 18 -2.486072677819 5.709703575577 1.088763821736 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 C7 Shell 7 SP 6 bf 19 - 22 0.387592278486 1.553715818923 2.137548597405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.284392050465 -2.936791257773 0.100867911795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.833573233861 -2.750371664490 -2.288928888732 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 0.229605504598 -3.020415418606 2.242309345033 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 1.080647447995 -0.709008237523 3.268818029047 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 -1.671370167957 -4.636599914304 -1.001711697698 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 0.973781545454 -4.797226635599 2.946937197381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.467867056255 -0.730991421627 4.796313897877 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 H15 Shell 15 S 6 bf 39 - 39 -4.909735260373 4.145473320450 -0.710574820488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.458146618041 0.572639930596 -1.865118119183 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 S17 Shell 17 SPD 6 bf 41 - 49 2.641924061176 0.702868517318 -1.491152655842 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 O18 Shell 18 SP 6 bf 50 - 53 5.214122897227 0.918798073892 -0.693372643500 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 O19 Shell 19 SP 6 bf 54 - 57 1.233118111301 -1.585157082322 -2.207098077999 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7631916581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644062131420E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.02724 -0.13590 -0.11832 -0.31355 -0.33672 2 1PX 0.01406 -0.03617 -0.02341 -0.02110 -0.08536 3 1PY -0.01845 0.07560 0.05401 0.10385 0.07288 4 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03916 5 2 C 1S 0.09589 -0.31219 -0.20567 -0.29255 -0.33516 6 1PX 0.03572 -0.02284 0.00693 0.14015 -0.05897 7 1PY -0.02632 0.06634 0.01797 -0.06302 -0.17931 8 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06566 9 3 C 1S 0.07717 -0.33124 -0.20271 -0.31861 0.28878 10 1PX 0.03658 -0.05967 0.00520 0.13757 -0.07027 11 1PY 0.00484 -0.00400 -0.01204 -0.08995 -0.19274 12 1PZ 0.01454 -0.03319 -0.02213 0.06777 -0.07195 13 4 C 1S 0.01832 -0.14986 -0.12288 -0.34722 0.30608 14 1PX 0.01550 -0.07822 -0.04866 -0.08863 0.09071 15 1PY 0.00215 -0.00973 -0.00985 -0.04356 -0.04503 16 1PZ 0.00751 -0.04285 -0.03232 -0.05187 0.03916 17 5 H 1S 0.04679 -0.07390 -0.06398 0.03668 -0.16196 18 6 H 1S 0.00968 -0.04319 -0.04042 -0.10476 -0.14794 19 7 C 1S 0.14403 -0.26344 -0.17422 0.14106 -0.34806 20 1PX 0.01458 0.06249 0.03113 0.09307 0.05652 21 1PY -0.04763 0.08563 0.03548 -0.13499 -0.03348 22 1PZ -0.03495 0.02209 -0.00342 0.08533 0.01379 23 8 C 1S 0.08924 -0.31022 -0.14154 0.10932 0.37109 24 1PX 0.02673 -0.01369 0.03190 0.12449 -0.05111 25 1PY 0.03928 -0.09047 -0.02805 -0.04166 0.01022 26 1PZ 0.01720 -0.04567 -0.04840 0.11699 -0.00385 27 9 H 1S 0.00530 -0.04993 -0.04144 -0.11962 0.14041 28 10 C 1S 0.10122 -0.27316 -0.14399 0.35312 0.16292 29 1PX 0.00171 0.03622 0.02180 0.02675 -0.07559 30 1PY 0.04797 -0.09255 -0.04753 0.08848 -0.04918 31 1PZ -0.02356 0.05763 0.00840 0.00734 -0.09754 32 11 C 1S 0.13047 -0.26550 -0.16744 0.38708 -0.13405 33 1PX -0.01133 0.06621 0.03451 -0.02424 0.00241 34 1PY 0.01378 0.00097 -0.01109 -0.04455 -0.13034 35 1PZ -0.05634 0.08341 0.03586 -0.05444 0.00747 36 12 H 1S 0.02157 -0.09746 -0.04473 0.02226 0.17206 37 13 H 1S 0.02615 -0.07596 -0.04269 0.13014 0.06586 38 14 H 1S 0.03843 -0.07349 -0.05424 0.14773 -0.05682 39 15 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10425 40 16 H 1S 0.00557 -0.05135 -0.04641 -0.15122 0.08967 41 17 S 1S 0.60943 0.10621 0.10001 -0.04458 -0.02018 42 1PX 0.12715 0.26903 -0.26943 -0.00180 0.05262 43 1PY -0.16398 0.07765 -0.24167 0.01688 -0.02017 44 1PZ 0.06225 0.02618 -0.14675 0.04497 -0.02510 45 1D 0 -0.04559 -0.01299 -0.01208 0.00825 -0.00665 46 1D+1 0.04294 0.02581 -0.00208 -0.00744 0.00662 47 1D-1 0.02212 -0.00051 0.02330 -0.00652 -0.00421 48 1D+2 0.03778 0.04198 -0.05627 -0.00151 0.00713 49 1D-2 0.05142 -0.00477 0.04213 -0.00734 0.00320 50 18 O 1S 0.46270 0.40683 -0.38593 -0.02775 0.07630 51 1PX -0.25082 -0.14054 0.09905 0.01003 -0.00910 52 1PY -0.04850 -0.00709 -0.02095 0.00250 -0.00684 53 1PZ -0.07110 -0.05442 0.01869 0.01521 -0.01369 54 19 O 1S 0.38060 -0.21628 0.61730 -0.07583 0.03553 55 1PX 0.12130 0.03941 0.10595 -0.01916 -0.03751 56 1PY 0.16584 -0.03560 0.17025 -0.03687 -0.03339 57 1PZ 0.08648 -0.05814 0.03292 0.02404 0.02383 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.31828 0.32232 0.18888 -0.03282 0.23913 2 1PX -0.02456 -0.07424 0.01264 0.03135 -0.14372 3 1PY 0.02426 0.04528 0.17896 0.01052 0.16591 4 1PZ -0.00798 -0.03195 0.03869 0.00527 -0.06506 5 2 C 1S -0.13670 -0.13257 -0.22260 -0.01155 -0.20529 6 1PX 0.08553 -0.19028 0.12503 0.08289 -0.15207 7 1PY -0.14355 0.18819 0.25557 0.04217 -0.01522 8 1PZ 0.03763 -0.06497 0.12041 0.01194 -0.10738 9 3 C 1S 0.11433 -0.15251 -0.23521 -0.09444 0.19071 10 1PX -0.19104 -0.21737 -0.07340 -0.05181 0.08651 11 1PY 0.01445 0.05177 -0.27501 -0.00479 -0.16360 12 1PZ -0.09957 -0.09092 -0.11057 -0.01139 -0.00695 13 4 C 1S 0.36802 0.26029 0.17629 0.10774 -0.22134 14 1PX 0.01916 -0.08249 -0.11018 -0.07721 0.20028 15 1PY 0.00186 0.03996 -0.12434 -0.01261 -0.03570 16 1PZ 0.01034 -0.03104 -0.08885 -0.03645 0.08857 17 5 H 1S 0.11843 -0.10621 0.24488 0.03027 -0.06849 18 6 H 1S -0.14102 0.15068 0.19036 -0.00356 0.15956 19 7 C 1S 0.27441 -0.24971 0.27638 0.03123 -0.13712 20 1PX 0.11087 0.08294 0.11752 0.00702 0.19288 21 1PY -0.09732 -0.06287 0.14269 0.07559 -0.14515 22 1PZ 0.10496 0.08884 0.10137 -0.12678 0.12196 23 8 C 1S -0.33717 -0.19082 0.25700 0.01060 0.12449 24 1PX -0.09979 0.10036 -0.00878 0.02734 -0.19030 25 1PY 0.07609 -0.08586 -0.18251 -0.07810 0.11415 26 1PZ -0.08857 0.09589 -0.09862 0.12716 -0.14081 27 9 H 1S 0.16219 0.12233 0.18649 0.08051 -0.14875 28 10 C 1S -0.25402 0.31614 -0.10319 0.12721 -0.23286 29 1PX 0.10198 0.13683 -0.08780 -0.03481 -0.00723 30 1PY 0.12116 0.02046 -0.09793 -0.09386 0.15079 31 1PZ 0.15131 0.15802 -0.14985 -0.04459 0.01533 32 11 C 1S 0.29101 0.27481 -0.05395 -0.15730 0.20193 33 1PX 0.03889 0.05563 0.02951 -0.02268 0.10865 34 1PY 0.18128 -0.22784 0.22439 -0.04587 0.08968 35 1PZ 0.02147 0.06796 -0.00062 -0.07955 0.08435 36 12 H 1S -0.14886 -0.08232 0.24118 -0.00360 0.06487 37 13 H 1S -0.12287 0.19089 -0.04571 0.08858 -0.18385 38 14 H 1S 0.15102 0.17472 -0.01381 -0.11609 0.17400 39 15 H 1S -0.12579 0.20263 0.08858 -0.02815 0.20767 40 16 H 1S 0.15699 0.17644 0.08390 0.07623 -0.19598 41 17 S 1S 0.03620 -0.02963 -0.05046 0.48304 0.18342 42 1PX -0.03572 0.03717 0.00153 -0.07596 -0.00604 43 1PY 0.00527 -0.05085 0.02054 0.04412 0.00632 44 1PZ 0.02394 -0.05015 0.04850 0.00851 -0.00186 45 1D 0 0.00806 -0.00297 0.00464 0.00742 0.00293 46 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00903 -0.00030 -0.01230 0.00127 49 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 50 18 O 1S -0.07646 0.00481 0.03292 -0.46372 -0.18798 51 1PX -0.00414 0.01110 0.01148 -0.22390 -0.10926 52 1PY 0.00241 -0.01338 0.00991 -0.00805 -0.01131 53 1PZ 0.01258 -0.01124 0.02395 -0.05707 -0.02904 54 19 O 1S -0.03829 0.04949 0.10104 -0.46683 -0.17060 55 1PX 0.03848 0.07467 -0.06048 0.15652 0.00897 56 1PY 0.04799 0.00618 -0.09042 0.24148 0.09268 57 1PZ -0.03252 -0.03576 0.01856 0.06517 0.03337 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S 0.09136 -0.04691 0.03385 0.00580 0.00103 2 1PX -0.17101 -0.19049 -0.18131 0.03868 -0.00443 3 1PY 0.19103 -0.22788 0.26197 0.11632 -0.03608 4 1PZ -0.06949 -0.16654 -0.04589 -0.06551 -0.06934 5 2 C 1S -0.09974 0.02625 -0.20388 -0.05270 0.00966 6 1PX 0.05171 -0.22608 0.00386 0.13467 0.01239 7 1PY -0.13609 -0.09896 -0.15458 -0.00281 0.00247 8 1PZ 0.01244 -0.17699 0.01700 -0.14166 -0.10039 9 3 C 1S -0.10336 -0.06983 0.18698 0.04989 -0.00997 10 1PX 0.12874 -0.01824 -0.19207 0.06249 0.10232 11 1PY 0.02654 0.31615 0.04828 0.01706 -0.00392 12 1PZ 0.08541 0.01130 -0.01173 -0.18025 0.00397 13 4 C 1S 0.08661 -0.01818 -0.04831 0.00249 -0.00425 14 1PX -0.24742 -0.10946 0.25778 0.10759 -0.07000 15 1PY 0.03870 0.31742 0.16771 0.01306 -0.04041 16 1PZ -0.11413 -0.00913 0.20691 -0.04940 -0.07088 17 5 H 1S -0.18851 0.03504 0.24723 0.05795 0.02999 18 6 H 1S 0.09571 -0.22938 0.12376 0.06457 -0.03878 19 7 C 1S -0.02101 0.01767 0.19870 -0.00604 -0.02200 20 1PX -0.04025 0.23089 0.13741 0.13684 0.08566 21 1PY -0.28383 -0.08679 0.15141 0.12904 0.05501 22 1PZ -0.06875 0.11492 0.11190 -0.24830 -0.05042 23 8 C 1S -0.01957 0.09420 -0.12944 -0.10202 0.04285 24 1PX 0.13303 0.20469 0.04224 0.13315 -0.05155 25 1PY 0.20440 -0.23602 0.06860 0.13843 0.00173 26 1PZ 0.13770 -0.01700 0.23045 -0.21482 0.02399 27 9 H 1S 0.09853 -0.15645 -0.23345 -0.02031 0.05795 28 10 C 1S -0.05228 -0.06454 0.17652 0.04277 -0.02844 29 1PX -0.12416 -0.04548 -0.05901 0.27182 0.00265 30 1PY 0.30007 -0.15702 -0.19115 -0.01452 -0.09604 31 1PZ -0.18102 -0.22286 -0.01392 0.05142 -0.02310 32 11 C 1S -0.03604 0.01085 -0.17098 -0.06862 -0.00833 33 1PX -0.21683 0.13293 -0.10663 0.15195 0.15646 34 1PY 0.05251 0.25670 0.10018 -0.18471 0.02355 35 1PZ -0.29298 0.01496 -0.11516 -0.09936 0.09060 36 12 H 1S -0.18364 0.15482 -0.20186 -0.06592 0.01293 37 13 H 1S -0.25815 -0.00497 0.17982 0.10770 0.03730 38 14 H 1S -0.25733 0.07056 -0.19349 -0.01343 0.12134 39 15 H 1S 0.18205 0.12997 0.15265 0.01083 0.02449 40 16 H 1S 0.18336 0.20040 -0.06819 -0.03352 0.01868 41 17 S 1S -0.04479 0.02687 -0.06440 0.04710 -0.02765 42 1PX -0.04499 0.01620 -0.01326 -0.13919 -0.32971 43 1PY -0.02533 0.01399 -0.03433 0.16482 -0.18625 44 1PZ 0.08926 0.11885 -0.03163 0.37484 0.03911 45 1D 0 -0.00047 0.00587 0.00422 0.01051 0.00124 46 1D+1 -0.00697 -0.00233 0.00040 0.00454 -0.00198 47 1D-1 -0.01288 -0.01429 0.01517 -0.03003 0.01067 48 1D+2 0.00107 0.00135 -0.01899 0.02441 -0.05891 49 1D-2 0.00368 -0.00881 0.00338 0.00578 0.03261 50 18 O 1S 0.05701 -0.07679 0.07434 -0.02915 0.33212 51 1PX 0.03921 -0.09270 0.09430 -0.14366 0.45353 52 1PY -0.01046 -0.00729 -0.00004 0.10526 -0.06825 53 1PZ 0.05966 0.04838 0.02211 0.24993 0.28074 54 19 O 1S -0.02232 0.02099 0.01659 0.08212 -0.25921 55 1PX -0.04839 -0.04885 0.10763 -0.35971 0.10643 56 1PY 0.00077 -0.11717 0.04659 -0.12864 0.44962 57 1PZ 0.12384 0.10719 -0.06723 0.28544 0.21341 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 1 1 C 1S -0.00806 -0.01150 0.02047 -0.03596 0.02598 2 1PX -0.20076 0.08113 0.00470 0.29587 0.23050 3 1PY 0.20165 -0.20159 -0.24700 0.21340 0.16067 4 1PZ -0.11673 0.00766 -0.10489 0.20583 0.20223 5 2 C 1S 0.01060 -0.04799 -0.03312 -0.04106 0.04610 6 1PX 0.12805 -0.17914 -0.06589 0.10308 -0.08193 7 1PY -0.27213 0.16222 0.21248 0.05919 -0.08448 8 1PZ -0.01753 -0.09125 -0.10237 0.04502 -0.01958 9 3 C 1S 0.02459 0.02876 -0.07793 -0.00651 0.04391 10 1PX 0.28652 0.10851 -0.15770 -0.12173 -0.02607 11 1PY 0.06493 -0.10042 -0.03859 0.05879 0.11789 12 1PZ 0.11776 0.08717 -0.18286 -0.08090 0.07480 13 4 C 1S -0.00956 0.01146 -0.00634 0.03471 0.03105 14 1PX -0.26267 -0.11228 0.19397 0.02278 0.02245 15 1PY 0.07600 -0.02651 -0.07400 0.50519 -0.22499 16 1PZ -0.14360 -0.03230 0.02716 0.10710 0.00597 17 5 H 1S 0.05107 0.28633 -0.05473 -0.04175 -0.19690 18 6 H 1S 0.04632 -0.10205 -0.17287 0.23813 0.22670 19 7 C 1S 0.03438 -0.06153 0.02825 -0.07224 -0.08707 20 1PX -0.07742 0.21600 0.10957 -0.07346 0.03748 21 1PY 0.09728 0.37090 -0.15700 0.03657 -0.28051 22 1PZ -0.03846 0.14265 0.00404 -0.05823 0.05401 23 8 C 1S 0.02772 0.05374 -0.02170 0.08926 -0.05843 24 1PX -0.11915 0.07937 0.02066 0.07232 0.14875 25 1PY 0.04976 0.35225 -0.11324 -0.08445 0.02906 26 1PZ -0.06487 0.27597 -0.00855 -0.00064 0.21460 27 9 H 1S 0.05179 0.04938 -0.01142 -0.33563 0.15497 28 10 C 1S -0.00162 0.04563 0.04400 -0.04626 -0.00805 29 1PX 0.01798 -0.18595 -0.02100 -0.06423 -0.13065 30 1PY -0.16142 0.18989 0.10880 0.18225 -0.31304 31 1PZ 0.15018 -0.16344 -0.00473 -0.10081 -0.19552 32 11 C 1S -0.01959 -0.02958 0.03581 0.06212 0.00076 33 1PX 0.05704 0.10388 -0.16384 0.04348 0.13684 34 1PY -0.02876 -0.10244 0.04078 -0.09808 0.33611 35 1PZ 0.18678 0.13977 -0.23068 0.07261 0.11154 36 12 H 1S 0.03000 -0.30707 0.05820 0.08032 -0.16100 37 13 H 1S 0.13704 -0.17906 -0.05164 -0.18174 0.11095 38 14 H 1S 0.11861 0.11308 -0.19423 0.09817 0.13393 39 15 H 1S 0.18195 -0.07462 0.01971 -0.23976 -0.20812 40 16 H 1S 0.18070 0.04714 -0.13328 0.25359 -0.13948 41 17 S 1S 0.08383 0.00285 0.10274 0.04548 0.01761 42 1PX -0.05165 0.02267 -0.18424 -0.07598 -0.04471 43 1PY 0.26122 0.09152 0.29524 0.06928 0.12619 44 1PZ -0.22084 -0.02567 -0.15122 -0.07983 0.05246 45 1D 0 -0.00459 -0.00825 0.00580 -0.00755 0.00090 46 1D+1 0.00501 0.01031 0.00523 -0.00600 0.02155 47 1D-1 0.02489 0.00604 0.03029 0.00414 0.00906 48 1D+2 0.04146 0.01005 0.01764 0.00296 0.00733 49 1D-2 0.03845 0.02298 0.06943 0.02533 0.04159 50 18 O 1S 0.02669 -0.03042 0.11476 0.05544 -0.00251 51 1PX 0.02012 -0.06205 0.13246 0.08933 -0.07644 52 1PY 0.26600 0.11163 0.40080 0.11155 0.21156 53 1PZ -0.18396 -0.03845 -0.05295 -0.04792 0.08926 54 19 O 1S 0.06361 0.05261 0.02826 -0.03304 0.05502 55 1PX -0.22419 -0.07820 -0.23848 -0.07231 -0.09809 56 1PY 0.13537 0.00697 0.23936 0.11088 0.02668 57 1PZ -0.27256 -0.00755 -0.20862 0.00306 -0.00486 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 1 1 C 1S -0.00366 0.03443 0.00678 -0.01292 0.02263 2 1PX -0.14812 0.21692 -0.21823 -0.02462 0.09525 3 1PY -0.07691 -0.10010 -0.14764 0.07602 -0.06304 4 1PZ 0.07585 0.16215 0.10281 0.25383 -0.14624 5 2 C 1S -0.00350 -0.06104 -0.02316 0.01049 -0.01263 6 1PX -0.05328 -0.22193 -0.00704 -0.30704 0.14580 7 1PY 0.01720 0.13855 0.11386 -0.20491 0.14905 8 1PZ 0.22579 -0.05516 0.34607 0.08166 -0.10398 9 3 C 1S -0.03131 0.05275 -0.03863 0.04116 0.02717 10 1PX -0.14689 0.22132 -0.10176 -0.01024 0.06749 11 1PY -0.13917 -0.14696 -0.21154 0.20072 -0.22955 12 1PZ 0.24749 0.04130 -0.00766 0.22765 0.02707 13 4 C 1S -0.01280 -0.03016 0.01881 -0.02449 -0.00803 14 1PX -0.11742 -0.18498 0.04007 -0.12664 -0.06958 15 1PY 0.06090 0.20051 0.07747 -0.14496 0.12032 16 1PZ 0.20551 -0.08180 0.10990 0.05933 0.02995 17 5 H 1S -0.04348 0.01119 -0.09561 0.17313 -0.10495 18 6 H 1S -0.07158 0.05589 -0.13236 0.12495 -0.05574 19 7 C 1S -0.02550 -0.01040 0.01149 -0.02918 0.02887 20 1PX -0.11620 0.19265 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1.01774 17 5 H 1S 0.82859 18 6 H 1S 0.83867 19 7 C 1S 1.12157 20 1PX 1.06006 21 1PY 1.07339 22 1PZ 1.09467 23 8 C 1S 1.12800 24 1PX 0.85588 25 1PY 0.99629 26 1PZ 0.89696 27 9 H 1S 0.84181 28 10 C 1S 1.10465 29 1PX 1.12406 30 1PY 1.06629 31 1PZ 1.05875 32 11 C 1S 1.11122 33 1PX 0.96948 34 1PY 0.95410 35 1PZ 0.96204 36 12 H 1S 0.85487 37 13 H 1S 0.82742 38 14 H 1S 0.85344 39 15 H 1S 0.83811 40 16 H 1S 0.83967 41 17 S 1S 1.87620 42 1PX 0.78378 43 1PY 0.86205 44 1PZ 0.82474 45 1D 0 0.05997 46 1D+1 0.09230 47 1D-1 0.03757 48 1D+2 0.10778 49 1D-2 0.16575 50 18 O 1S 1.87575 51 1PX 1.44268 52 1PY 1.66681 53 1PZ 1.64347 54 19 O 1S 1.88899 55 1PX 1.56521 56 1PY 1.57737 57 1PZ 1.59259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.400767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900556 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.327580 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828592 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838674 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.349701 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841808 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.353748 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.996840 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854867 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.827419 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853438 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839672 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810136 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628708 19 O 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624172 Mulliken charges: 1 1 C -0.400767 2 C 0.099444 3 C -0.008090 4 C -0.327580 5 H 0.171408 6 H 0.161326 7 C -0.349701 8 C 0.122872 9 H 0.158192 10 C -0.353748 11 C 0.003160 12 H 0.145133 13 H 0.172581 14 H 0.146562 15 H 0.161894 16 H 0.160328 17 S 1.189864 18 O -0.628708 19 O -0.624172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077547 2 C 0.099444 3 C -0.008090 4 C -0.009060 7 C -0.178293 8 C 0.268005 10 C -0.181166 11 C 0.149722 17 S 1.189864 18 O -0.628708 19 O -0.624172 APT charges: 1 1 C -0.400767 2 C 0.099444 3 C -0.008090 4 C -0.327580 5 H 0.171408 6 H 0.161326 7 C -0.349701 8 C 0.122872 9 H 0.158192 10 C -0.353748 11 C 0.003160 12 H 0.145133 13 H 0.172581 14 H 0.146562 15 H 0.161894 16 H 0.160328 17 S 1.189864 18 O -0.628708 19 O -0.624172 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077547 2 C 0.099444 3 C -0.008090 4 C -0.009060 7 C -0.178293 8 C 0.268005 10 C -0.181166 11 C 0.149722 17 S 1.189864 18 O -0.628708 19 O -0.624172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3389 Z= 0.0808 Tot= 2.4973 N-N= 3.477631916581D+02 E-N=-6.237541106262D+02 KE=-3.449011299821D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170733 -0.928023 2 O -1.109359 -1.039668 3 O -1.070084 -0.910545 4 O -1.018431 -1.022803 5 O -0.994988 -1.003381 6 O -0.902395 -0.909153 7 O -0.850855 -0.862412 8 O -0.774921 -0.775789 9 O -0.749832 -0.639442 10 O -0.719562 -0.713607 11 O -0.636351 -0.628319 12 O -0.612123 -0.580054 13 O -0.603498 -0.608331 14 O -0.586166 -0.493927 15 O -0.547638 -0.401875 16 O -0.543858 -0.468382 17 O -0.528223 -0.520672 18 O -0.521171 -0.435059 19 O -0.514936 -0.520570 20 O -0.494116 -0.478167 21 O -0.473589 -0.384966 22 O -0.457187 -0.441305 23 O -0.444288 -0.383699 24 O -0.437593 -0.394249 25 O -0.426621 -0.333415 26 O -0.405887 -0.387252 27 O -0.375551 -0.363656 28 O -0.350535 -0.278895 29 O -0.314146 -0.337440 30 V -0.032862 -0.297184 31 V -0.015020 -0.161509 32 V 0.014979 -0.156408 33 V 0.024362 -0.268622 34 V 0.047546 -0.207672 35 V 0.079105 -0.202448 36 V 0.097063 -0.080020 37 V 0.130782 -0.220406 38 V 0.134652 -0.223529 39 V 0.148248 -0.239205 40 V 0.163241 -0.183417 41 V 0.169338 -0.213330 42 V 0.184622 -0.243095 43 V 0.193208 -0.210255 44 V 0.202725 -0.185521 45 V 0.207500 -0.241329 46 V 0.209042 -0.240915 47 V 0.211132 -0.227792 48 V 0.215971 -0.239458 49 V 0.219400 -0.240656 50 V 0.221916 -0.234871 51 V 0.226230 -0.247093 52 V 0.233680 -0.249048 53 V 0.269960 -0.070483 54 V 0.280091 -0.125983 55 V 0.285778 -0.105892 56 V 0.291384 -0.109246 57 V 0.322451 -0.042684 Total kinetic energy from orbitals=-3.449011299821D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.246 15.575 98.092 20.916 3.370 65.974 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002176 -0.000000972 -0.000002240 2 6 -0.000003478 0.000002116 -0.000003173 3 6 -0.000001446 -0.000002258 -0.000005875 4 6 -0.000000150 0.000001460 0.000002642 5 1 -0.000001822 0.000002137 0.000004014 6 1 0.000000016 -0.000000192 -0.000000142 7 6 0.000006022 0.000018163 0.000002206 8 6 -0.000003658 -0.000000640 -0.000006248 9 1 0.000000406 0.000000344 0.000000121 10 6 0.000006177 0.000005607 0.000005673 11 6 0.000005197 -0.000018862 0.000003061 12 1 -0.000000182 -0.000001028 0.000001763 13 1 -0.000000588 0.000000411 0.000001456 14 1 -0.000001161 -0.000000384 0.000000828 15 1 -0.000000188 -0.000000374 0.000000048 16 1 0.000000270 -0.000000125 0.000000122 17 16 -0.000006951 -0.000000038 0.000007359 18 8 -0.000000106 0.000002337 0.000000231 19 8 -0.000000533 -0.000007701 -0.000011844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018862 RMS 0.000004862 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 0.3033 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 -1.729443 2.089598 0.194862 2 6 0 -1.103358 0.917492 0.376594 3 6 0 -1.611243 -0.372415 -0.163785 4 6 0 -2.782825 -0.512874 -0.797643 5 1 0 0.576586 1.763272 1.505612 6 1 0 -1.367064 3.024666 0.593724 7 6 0 0.163471 0.824233 1.132183 8 6 0 -0.713076 -1.542277 0.051692 9 1 0 -3.137082 -1.453561 -1.194937 10 6 0 0.073036 -1.592787 1.206374 11 6 0 0.519772 -0.376993 1.747023 12 1 0 -0.921564 -2.445855 -0.525029 13 1 0 0.450443 -2.537721 1.583540 14 1 0 1.244097 -0.381324 2.564247 15 1 0 -2.652659 2.196468 -0.353649 16 1 0 -3.473497 0.302950 -0.961796 17 16 0 1.341504 0.376767 -0.765363 18 8 0 2.706189 0.486788 -0.348117 19 8 0 0.586526 -0.844796 -1.135744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341209 0.000000 3 C 2.490805 1.487890 0.000000 4 C 2.977842 2.499077 1.339443 0.000000 5 H 2.672512 2.193682 3.483482 4.665991 0.000000 6 H 1.079241 2.134683 3.489069 4.056411 2.490066 7 C 2.462284 1.477994 2.502221 3.767325 1.091746 8 C 3.774124 2.511641 1.490540 2.462701 3.834549 9 H 4.057951 3.496804 2.135494 1.080848 5.606453 10 C 4.222801 2.893776 2.490671 3.652155 3.406793 11 C 3.681337 2.487633 2.862243 4.171443 2.154586 12 H 4.662751 3.486843 2.214793 2.697225 4.907618 13 H 5.300227 3.976117 3.462982 4.497116 4.303548 14 H 4.534466 3.461690 3.949077 5.247448 2.483058 15 H 1.079173 2.137608 2.778445 2.748565 3.751338 16 H 2.751671 2.790431 2.135633 1.081455 4.962239 17 S 3.645070 2.752053 3.105139 4.219312 2.768541 18 O 4.747489 3.901712 4.405954 5.597381 3.098537 19 O 3.967983 2.872025 2.449089 3.402501 3.711991 6 7 8 9 10 6 H 0.000000 7 C 2.733931 0.000000 8 C 4.645263 2.745207 0.000000 9 H 5.136807 4.636538 2.727226 0.000000 10 C 4.875459 2.419849 1.397789 4.011302 0.000000 11 C 4.057281 1.395680 2.398322 4.815258 1.403578 12 H 5.601489 3.823236 1.092030 2.518322 2.171339 13 H 5.934915 3.404234 2.165928 4.665370 1.085168 14 H 4.722488 2.161465 3.389878 5.871618 2.163988 15 H 1.798939 3.467177 4.231370 3.776923 4.921539 16 H 3.776829 4.228950 3.471591 1.803569 4.568663 17 S 4.024280 2.277865 2.927731 4.857198 3.062009 18 O 4.890734 2.961516 3.996038 6.214972 3.697914 19 O 4.666938 2.847477 1.893529 3.773508 2.511709 11 12 13 14 15 11 C 0.000000 12 H 3.394093 0.000000 13 H 2.168013 2.517321 0.000000 14 H 1.092026 4.300699 2.498344 0.000000 15 H 4.593457 4.957542 5.982849 5.508524 0.000000 16 H 4.873009 3.776117 5.472244 5.929326 2.151517 17 S 2.748723 3.625801 3.847801 3.416210 4.408419 18 O 3.148991 4.668221 4.238790 3.372416 5.624970 19 O 2.921239 2.282696 3.206091 3.786441 4.511461 16 17 18 19 16 H 0.000000 17 S 4.819571 0.000000 18 O 6.212803 1.431281 0.000000 19 O 4.222720 1.483033 2.624203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650951 0.9463037 0.8609087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1003733734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.098286 0.005088 0.033904 Rot= 1.000000 -0.000015 0.000027 -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) = 0.604075382461E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-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 -0.000087797 0.000054069 0.000175804 2 6 0.000042738 0.000191085 -0.000078352 3 6 -0.000046729 0.000195068 -0.000292865 4 6 -0.000004731 -0.000188598 0.000232969 5 1 0.000055666 -0.000041759 -0.000070357 6 1 0.000006764 0.000009035 -0.000003105 7 6 0.001966029 0.000183572 -0.003532008 8 6 0.003625029 0.002007586 -0.004346886 9 1 0.000027816 -0.000006250 -0.000015735 10 6 0.001000730 0.000639398 0.000836717 11 6 0.000080159 -0.001378706 0.000060652 12 1 0.000138892 0.000022254 -0.000132883 13 1 -0.000273001 0.000022747 0.000088905 14 1 -0.000230679 0.000058701 0.000107682 15 1 -0.000034147 0.000001113 0.000059099 16 1 -0.000043936 -0.000052632 0.000097996 17 16 -0.001924535 0.001751741 0.003130704 18 8 -0.000208458 -0.000488616 0.000274192 19 8 -0.004089809 -0.002979806 0.003407471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004346886 RMS 0.001396300 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 = 0.000005733 at pt 43 Maximum DWI gradient std dev = 0.037828247 at pt 39 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 0.30317 # 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 -1.729976 2.089951 0.195597 2 6 0 -1.103254 0.918281 0.376358 3 6 0 -1.611273 -0.371136 -0.165038 4 6 0 -2.783137 -0.513794 -0.796704 5 1 0 0.580343 1.760817 1.500772 6 1 0 -1.366584 3.025126 0.593194 7 6 0 0.173400 0.823852 1.115362 8 6 0 -0.694577 -1.532642 0.031566 9 1 0 -3.135665 -1.454114 -1.196431 10 6 0 0.077056 -1.589769 1.209164 11 6 0 0.519871 -0.382312 1.746916 12 1 0 -0.910751 -2.442305 -0.534110 13 1 0 0.436005 -2.539802 1.590317 14 1 0 1.233239 -0.378081 2.573521 15 1 0 -2.654611 2.196624 -0.350321 16 1 0 -3.476753 0.300789 -0.956157 17 16 0 1.337602 0.379577 -0.759841 18 8 0 2.705670 0.485050 -0.347002 19 8 0 0.571889 -0.855027 -1.122900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340994 0.000000 3 C 2.490201 1.487881 0.000000 4 C 2.978808 2.499784 1.338887 0.000000 5 H 2.673834 2.192869 3.481857 4.665324 0.000000 6 H 1.079208 2.134281 3.488465 4.057387 2.492529 7 C 2.464105 1.478137 2.500496 3.766485 1.091808 8 C 3.771225 2.508570 1.492676 2.467016 3.825030 9 H 4.058830 3.497516 2.135505 1.080861 5.605301 10 C 4.222917 2.894307 2.494785 3.655398 3.400700 11 C 3.685172 2.490885 2.863122 4.170989 2.158065 12 H 4.663147 3.487054 2.217359 2.700729 4.902075 13 H 5.298239 3.975092 3.460597 4.490597 4.303972 14 H 4.530601 3.459376 3.948545 5.244818 2.480312 15 H 1.079053 2.137506 2.777818 2.749934 3.752519 16 H 2.752974 2.791127 2.134800 1.081700 4.962682 17 S 3.639818 2.745711 3.100521 4.216630 2.755292 18 O 4.748165 3.901133 4.404788 5.597046 3.091741 19 O 3.963573 2.863302 2.432662 3.388074 3.704911 6 7 8 9 10 6 H 0.000000 7 C 2.736753 0.000000 8 C 4.641149 2.735153 0.000000 9 H 5.137703 4.635022 2.733689 0.000000 10 C 4.874503 2.417365 1.409049 4.015827 0.000000 11 C 4.062071 1.404897 2.395948 4.814041 1.393992 12 H 5.601017 3.816271 1.092798 2.522981 2.177518 13 H 5.933970 3.407156 2.173084 4.658488 1.084751 14 H 4.718325 2.166594 3.392790 5.870069 2.160189 15 H 1.798791 3.468483 4.230247 3.778254 4.922476 16 H 3.778268 4.229469 3.475280 1.803818 4.570819 17 S 4.017743 2.251473 2.900458 4.854189 3.056842 18 O 4.890727 2.943754 3.971910 6.213137 3.692714 19 O 4.664573 2.826171 1.842793 3.756364 2.494640 11 12 13 14 15 11 C 0.000000 12 H 3.390181 0.000000 13 H 2.164790 2.517231 0.000000 14 H 1.091874 4.302916 2.505057 0.000000 15 H 4.596373 4.959282 5.979273 5.503938 0.000000 16 H 4.873011 3.779822 5.464720 5.924822 2.153403 17 S 2.744629 3.615116 3.854723 3.419976 4.405353 18 O 3.148734 4.656491 4.249036 3.382677 5.626909 19 O 2.908952 2.250410 3.196635 3.785286 4.507744 16 17 18 19 16 H 0.000000 17 S 4.819001 0.000000 18 O 6.215092 1.432888 0.000000 19 O 4.213694 1.497457 2.636445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703980 0.9498875 0.8625047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3851649623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000149 0.000001 0.000107 Rot= 1.000000 0.000000 0.000039 0.000006 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) = 0.468238253404E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-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 -0.000213139 0.000141892 0.000361557 2 6 0.000003022 0.000369731 -0.000114447 3 6 -0.000098618 0.000511983 -0.000550461 4 6 -0.000103264 -0.000402712 0.000456150 5 1 0.000142987 -0.000107566 -0.000187610 6 1 0.000020292 0.000023431 -0.000019884 7 6 0.004556895 0.000003600 -0.007844776 8 6 0.008473973 0.004526697 -0.009513745 9 1 0.000059588 -0.000015101 -0.000050903 10 6 0.001946886 0.001226044 0.001449788 11 6 0.000182791 -0.002528460 0.000169830 12 1 0.000369187 0.000124689 -0.000306790 13 1 -0.000607110 -0.000017680 0.000233753 14 1 -0.000488607 0.000137375 0.000312447 15 1 -0.000080639 0.000003454 0.000124873 16 1 -0.000115326 -0.000097114 0.000212463 17 16 -0.004506289 0.003892476 0.006876288 18 8 -0.000342304 -0.001068593 0.000699256 19 8 -0.009200326 -0.006724148 0.007692211 ------------------------------------------------------------------- Cartesian Forces: Max 0.009513745 RMS 0.003120330 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 = 0.000004630 at pt 69 Maximum DWI gradient std dev = 0.012306720 at pt 67 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.60631 # 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 -1.730463 2.090283 0.196319 2 6 0 -1.103309 0.918997 0.376220 3 6 0 -1.611522 -0.369971 -0.166057 4 6 0 -2.783460 -0.514641 -0.795801 5 1 0 0.583843 1.758359 1.496222 6 1 0 -1.366048 3.025617 0.592573 7 6 0 0.183215 0.823596 1.098613 8 6 0 -0.676218 -1.522900 0.011348 9 1 0 -3.134292 -1.454609 -1.197859 10 6 0 0.081114 -1.586937 1.212133 11 6 0 0.520115 -0.387644 1.747161 12 1 0 -0.901469 -2.439142 -0.541864 13 1 0 0.420876 -2.541947 1.597126 14 1 0 1.221823 -0.374544 2.583198 15 1 0 -2.656480 2.196754 -0.347170 16 1 0 -3.479837 0.298695 -0.950977 17 16 0 1.333951 0.382755 -0.754384 18 8 0 2.705289 0.483373 -0.345796 19 8 0 0.557099 -0.865977 -1.110700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340745 0.000000 3 C 2.489641 1.487878 0.000000 4 C 2.979720 2.500371 1.338262 0.000000 5 H 2.675057 2.192126 3.480314 4.664614 0.000000 6 H 1.079197 2.133937 3.487950 4.058333 2.494914 7 C 2.465926 1.478546 2.499014 3.765746 1.091960 8 C 3.768387 2.505674 1.495162 2.471547 3.815660 9 H 4.059646 3.498088 2.135388 1.080867 5.604084 10 C 4.223225 2.895050 2.499085 3.658879 3.394767 11 C 3.689218 2.494453 2.864365 4.170898 2.161564 12 H 4.663457 3.487222 2.219656 2.703716 4.896831 13 H 5.296043 3.973901 3.457880 4.483731 4.304575 14 H 4.526428 3.456912 3.947944 5.242094 2.477460 15 H 1.078992 2.137357 2.777196 2.751192 3.753661 16 H 2.754339 2.791793 2.133967 1.081913 4.963154 17 S 3.634573 2.739719 3.096536 4.214274 2.742294 18 O 4.748888 3.900833 4.404016 5.596865 3.085312 19 O 3.959888 2.855525 2.416876 3.373712 3.699175 6 7 8 9 10 6 H 0.000000 7 C 2.739559 0.000000 8 C 4.637100 2.725218 0.000000 9 H 5.138556 4.633557 2.740250 0.000000 10 C 4.873785 2.415363 1.421103 4.020497 0.000000 11 C 4.067066 1.414644 2.394382 4.813132 1.384659 12 H 5.600568 3.809614 1.093746 2.526882 2.183627 13 H 5.932958 3.410554 2.181001 4.651179 1.084299 14 H 4.713889 2.172150 3.396424 5.868447 2.156603 15 H 1.798707 3.469830 4.229161 3.779475 4.923633 16 H 3.779782 4.230164 3.479160 1.804003 4.573294 17 S 4.011110 2.225339 2.873787 4.851574 3.052290 18 O 4.890738 2.926248 3.948072 6.211480 3.687766 19 O 4.663061 2.806334 1.792098 3.739044 2.478285 11 12 13 14 15 11 C 0.000000 12 H 3.386618 0.000000 13 H 2.161800 2.516832 0.000000 14 H 1.091569 4.305456 2.512268 0.000000 15 H 4.599575 4.960796 5.975425 5.499078 0.000000 16 H 4.873461 3.783002 5.456889 5.920240 2.155256 17 S 2.741090 3.606296 3.862278 3.424256 4.402267 18 O 3.148671 4.646314 4.259818 3.393479 5.628875 19 O 2.897851 2.219424 3.187437 3.785267 4.504486 16 17 18 19 16 H 0.000000 17 S 4.818534 0.000000 18 O 6.217405 1.434446 0.000000 19 O 4.204620 1.513206 2.649630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752256 0.9532457 0.8639330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6483789800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 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) = 0.223135825388E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322004 0.000227410 0.000562765 2 6 -0.000105942 0.000520372 -0.000129215 3 6 -0.000247292 0.000800553 -0.000718345 4 6 -0.000230082 -0.000602371 0.000688713 5 1 0.000225430 -0.000165604 -0.000291984 6 1 0.000037540 0.000039000 -0.000041973 7 6 0.007314412 -0.000202037 -0.012370702 8 6 0.013593219 0.007239583 -0.014907363 9 1 0.000091589 -0.000022447 -0.000084762 10 6 0.002888587 0.001754481 0.002074200 11 6 0.000348388 -0.003656096 0.000417597 12 1 0.000533283 0.000200729 -0.000427520 13 1 -0.000997705 -0.000071073 0.000394051 14 1 -0.000786606 0.000236373 0.000561296 15 1 -0.000126270 0.000003899 0.000193996 16 1 -0.000183014 -0.000146009 0.000318661 17 16 -0.007042674 0.006673919 0.010821975 18 8 -0.000381267 -0.001670299 0.001223207 19 8 -0.014609593 -0.011160382 0.011715402 ------------------------------------------------------------------- Cartesian Forces: Max 0.014907363 RMS 0.004942188 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 = 0.000002564 at pt 17 Maximum DWI gradient std dev = 0.006571717 at pt 12 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.90948 # 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 -1.730895 2.090602 0.197082 2 6 0 -1.103470 0.919652 0.376070 3 6 0 -1.611885 -0.368885 -0.166939 4 6 0 -2.783802 -0.515454 -0.794877 5 1 0 0.587464 1.755894 1.491524 6 1 0 -1.365406 3.026177 0.591808 7 6 0 0.193124 0.823290 1.081875 8 6 0 -0.657851 -1.513086 -0.008769 9 1 0 -3.132866 -1.455068 -1.199274 10 6 0 0.085009 -1.584394 1.214974 11 6 0 0.520502 -0.392661 1.747699 12 1 0 -0.893346 -2.436148 -0.548551 13 1 0 0.404869 -2.544120 1.603962 14 1 0 1.209658 -0.370661 2.593358 15 1 0 -2.658402 2.196809 -0.343946 16 1 0 -3.482899 0.296528 -0.945962 17 16 0 1.330380 0.386263 -0.748901 18 8 0 2.704970 0.481672 -0.344501 19 8 0 0.542322 -0.877515 -1.099068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340456 0.000000 3 C 2.489127 1.487842 0.000000 4 C 2.980625 2.500832 1.337602 0.000000 5 H 2.676266 2.191529 3.478839 4.663913 0.000000 6 H 1.079208 2.133682 3.487534 4.059297 2.497361 7 C 2.467953 1.479393 2.497774 3.765172 1.092275 8 C 3.765683 2.502977 1.498130 2.476470 3.806300 9 H 4.060433 3.498493 2.135156 1.080860 5.602814 10 C 4.223649 2.895944 2.503316 3.662268 3.389168 11 C 3.693210 2.498163 2.865916 4.171114 2.164809 12 H 4.663575 3.487187 2.221599 2.706208 4.891618 13 H 5.293529 3.972471 3.454712 4.476331 4.305357 14 H 4.521815 3.454249 3.947194 5.239162 2.474550 15 H 1.079008 2.137139 2.776565 2.752350 3.754863 16 H 2.755861 2.792442 2.133154 1.082071 4.963763 17 S 3.629196 2.733805 3.092871 4.212090 2.728977 18 O 4.749618 3.900676 4.403432 5.596760 3.078711 19 O 3.956923 2.848591 2.401703 3.359571 3.694326 6 7 8 9 10 6 H 0.000000 7 C 2.742607 0.000000 8 C 4.633167 2.715201 0.000000 9 H 5.139401 4.632145 2.747066 0.000000 10 C 4.873336 2.413782 1.433343 4.024927 0.000000 11 C 4.072000 1.424442 2.393542 4.812531 1.376109 12 H 5.600023 3.802979 1.094928 2.530100 2.189220 13 H 5.931825 3.414215 2.189362 4.643247 1.083834 14 H 4.709105 2.177944 3.400557 5.866644 2.153584 15 H 1.798701 3.471414 4.228223 3.780596 4.924837 16 H 3.781467 4.231164 3.483380 1.804101 4.575749 17 S 4.004237 2.199110 2.847522 4.849114 3.048153 18 O 4.890720 2.908715 3.924327 6.209826 3.683040 19 O 4.662327 2.787686 1.741585 3.721642 2.462438 11 12 13 14 15 11 C 0.000000 12 H 3.383426 0.000000 13 H 2.159353 2.516016 0.000000 14 H 1.091128 4.308185 2.520022 0.000000 15 H 4.602799 4.962013 5.971129 5.493772 0.000000 16 H 4.874219 3.785662 5.448499 5.915405 2.157148 17 S 2.737815 3.598764 3.870359 3.429023 4.399141 18 O 3.148597 4.637154 4.271111 3.404915 5.630937 19 O 2.887843 2.189418 3.178497 3.786323 4.501811 16 17 18 19 16 H 0.000000 17 S 4.818147 0.000000 18 O 6.219788 1.436016 0.000000 19 O 4.195738 1.529963 2.663420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797134 0.9564622 0.8652406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8983473324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 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) = -0.126624576808E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-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 -0.000384290 0.000304613 0.000799874 2 6 -0.000205038 0.000622882 -0.000213921 3 6 -0.000372620 0.001016615 -0.000836094 4 6 -0.000350210 -0.000788993 0.000941749 5 1 0.000321310 -0.000215619 -0.000415847 6 1 0.000059567 0.000055801 -0.000069715 7 6 0.009857460 -0.000448898 -0.016374982 8 6 0.018010624 0.009587058 -0.019433174 9 1 0.000126638 -0.000030434 -0.000115053 10 6 0.003558034 0.002038315 0.002451861 11 6 0.000557646 -0.004367435 0.000754254 12 1 0.000628952 0.000262053 -0.000493770 13 1 -0.001387777 -0.000113762 0.000529051 14 1 -0.001088275 0.000343297 0.000803279 15 1 -0.000173187 -0.000001181 0.000274125 16 1 -0.000249198 -0.000198453 0.000418178 17 16 -0.009328753 0.009623241 0.014476987 18 8 -0.000439696 -0.002292600 0.001742479 19 8 -0.019141188 -0.015396499 0.014760720 ------------------------------------------------------------------- Cartesian Forces: Max 0.019433174 RMS 0.006531611 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 = 0.000006730 at pt 27 Maximum DWI gradient std dev = 0.005464162 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.21267 # 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 -1.731269 2.090921 0.197947 2 6 0 -1.103664 0.920259 0.375810 3 6 0 -1.612263 -0.367854 -0.167760 4 6 0 -2.784167 -0.516282 -0.793872 5 1 0 0.591593 1.753408 1.486171 6 1 0 -1.364609 3.026834 0.590860 7 6 0 0.203321 0.822808 1.065000 8 6 0 -0.639457 -1.503267 -0.028603 9 1 0 -3.131294 -1.455531 -1.200719 10 6 0 0.088610 -1.582184 1.217481 11 6 0 0.521010 -0.397152 1.748454 12 1 0 -0.886113 -2.433165 -0.554408 13 1 0 0.387797 -2.546263 1.610779 14 1 0 1.196547 -0.366343 2.604043 15 1 0 -2.660509 2.196752 -0.340363 16 1 0 -3.486091 0.294154 -0.940821 17 16 0 1.326747 0.390110 -0.743277 18 8 0 2.704636 0.479848 -0.343113 19 8 0 0.527739 -0.889550 -1.087992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340138 0.000000 3 C 2.488670 1.487742 0.000000 4 C 2.981577 2.501179 1.336939 0.000000 5 H 2.677522 2.191104 3.477387 4.663244 0.000000 6 H 1.079238 2.133540 3.487226 4.060332 2.499983 7 C 2.470330 1.480773 2.496741 3.764791 1.092775 8 C 3.763185 2.500503 1.501625 2.481846 3.796835 9 H 4.061238 3.498729 2.134830 1.080838 5.601478 10 C 4.224110 2.896921 2.507281 3.665316 3.383986 11 C 3.696936 2.501858 2.867680 4.171548 2.167645 12 H 4.663441 3.486845 2.223128 2.708209 4.886202 13 H 5.290559 3.970691 3.450928 4.468168 4.306302 14 H 4.516586 3.451281 3.946176 5.235876 2.471629 15 H 1.079103 2.136844 2.775935 2.753455 3.756187 16 H 2.757637 2.793113 2.132395 1.082172 4.964597 17 S 3.623552 2.727694 3.089257 4.209955 2.714678 18 O 4.750322 3.900508 4.402836 5.596643 3.071350 19 O 3.954739 2.842464 2.387175 3.345827 3.689935 6 7 8 9 10 6 H 0.000000 7 C 2.746077 0.000000 8 C 4.629405 2.704970 0.000000 9 H 5.140285 4.630763 2.754158 0.000000 10 C 4.873145 2.412550 1.445350 4.028835 0.000000 11 C 4.076673 1.433994 2.393346 4.812184 1.368650 12 H 5.599302 3.796144 1.096367 2.532652 2.194048 13 H 5.930478 3.417974 2.197878 4.634460 1.083349 14 H 4.703835 2.183857 3.405045 5.864533 2.151360 15 H 1.798769 3.473368 4.227527 3.781669 4.925941 16 H 3.783421 4.232559 3.488006 1.804114 4.577926 17 S 3.996953 2.172368 2.821629 4.846625 3.044257 18 O 4.890623 2.890845 3.900592 6.207999 3.678454 19 O 4.662358 2.769980 1.691538 3.704263 2.446994 11 12 13 14 15 11 C 0.000000 12 H 3.380609 0.000000 13 H 2.157633 2.514691 0.000000 14 H 1.090565 4.311037 2.528380 0.000000 15 H 4.605818 4.962905 5.966181 5.487792 0.000000 16 H 4.875137 3.787806 5.439269 5.910111 2.159170 17 S 2.734542 3.592117 3.878853 3.434200 4.395965 18 O 3.148334 4.628582 4.282849 3.417031 5.633165 19 O 2.878875 2.160194 3.169803 3.788426 4.499904 16 17 18 19 16 H 0.000000 17 S 4.817846 0.000000 18 O 6.222286 1.437624 0.000000 19 O 4.187320 1.547504 2.677494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839817 0.9596142 0.8664634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1419274048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 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) = -0.557538329247E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-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 -0.000386243 0.000364191 0.001078128 2 6 -0.000218864 0.000671514 -0.000413341 3 6 -0.000387996 0.001143615 -0.000931743 4 6 -0.000444171 -0.000967187 0.001214183 5 1 0.000437279 -0.000250988 -0.000567918 6 1 0.000086286 0.000072194 -0.000100877 7 6 0.011902028 -0.000788363 -0.019332803 8 6 0.020903838 0.011085970 -0.022151727 9 1 0.000164194 -0.000039956 -0.000139810 10 6 0.003773663 0.002045529 0.002418360 11 6 0.000744149 -0.004449968 0.001050436 12 1 0.000657231 0.000305927 -0.000508799 13 1 -0.001722357 -0.000132773 0.000615328 14 1 -0.001357813 0.000445201 0.000996664 15 1 -0.000221467 -0.000012832 0.000369441 16 1 -0.000311564 -0.000253189 0.000511993 17 16 -0.011266497 0.012268293 0.017443409 18 8 -0.000589054 -0.002931227 0.002178976 19 8 -0.021762644 -0.018575952 0.016270100 ------------------------------------------------------------------- Cartesian Forces: Max 0.022151727 RMS 0.007616491 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 = 0.000009395 at pt 28 Maximum DWI gradient std dev = 0.004710284 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51585 # 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 -1.731579 2.091243 0.198987 2 6 0 -1.103800 0.920833 0.375349 3 6 0 -1.612564 -0.366857 -0.168583 4 6 0 -2.784557 -0.517179 -0.792722 5 1 0 0.596602 1.750881 1.479663 6 1 0 -1.363588 3.027602 0.589693 7 6 0 0.214023 0.822047 1.047733 8 6 0 -0.621157 -1.493556 -0.047947 9 1 0 -3.129483 -1.456048 -1.202232 10 6 0 0.091837 -1.580281 1.219544 11 6 0 0.521601 -0.401015 1.749339 12 1 0 -0.879613 -2.430132 -0.559597 13 1 0 0.369406 -2.548299 1.617578 14 1 0 1.182212 -0.361467 2.615317 15 1 0 -2.662933 2.196551 -0.336090 16 1 0 -3.489566 0.291434 -0.935253 17 16 0 1.322906 0.394353 -0.737378 18 8 0 2.704197 0.477786 -0.341616 19 8 0 0.513618 -0.902004 -1.077558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339803 0.000000 3 C 2.488278 1.487564 0.000000 4 C 2.982636 2.501442 1.336306 0.000000 5 H 2.678881 2.190858 3.475909 4.662624 0.000000 6 H 1.079276 2.133521 3.487022 4.061489 2.502880 7 C 2.473175 1.482739 2.495864 3.764609 1.093464 8 C 3.760957 2.498279 1.505620 2.487630 3.787202 9 H 4.062121 3.498816 2.134434 1.080809 5.600059 10 C 4.224509 2.897893 2.510833 3.667839 3.379214 11 C 3.700238 2.505405 2.869539 4.172079 2.170024 12 H 4.663060 3.486166 2.224234 2.709714 4.880437 13 H 5.286955 3.968419 3.446342 4.458978 4.307387 14 H 4.510501 3.447840 3.944731 5.232039 2.468737 15 H 1.079267 2.136469 2.775319 2.754566 3.757679 16 H 2.759770 2.793868 2.131728 1.082223 4.965740 17 S 3.617470 2.721074 3.085442 4.207755 2.698695 18 O 4.750958 3.900150 4.402021 5.596416 3.062643 19 O 3.953480 2.837202 2.373451 3.332744 3.685656 6 7 8 9 10 6 H 0.000000 7 C 2.750114 0.000000 8 C 4.625868 2.694449 0.000000 9 H 5.141255 4.629372 2.761427 0.000000 10 C 4.873147 2.411561 1.456851 4.032039 0.000000 11 C 4.080947 1.443169 2.393695 4.811993 1.362368 12 H 5.598389 3.788960 1.098071 2.534508 2.198024 13 H 5.928785 3.421710 2.206281 4.624561 1.082837 14 H 4.697876 2.189844 3.409800 5.861953 2.150024 15 H 1.798894 3.475788 4.227146 3.782771 4.926786 16 H 3.785744 4.234424 3.493031 1.804060 4.579619 17 S 3.989030 2.144566 2.796229 4.843948 3.040436 18 O 4.890376 2.872242 3.876907 6.205819 3.673864 19 O 4.663200 2.752993 1.642481 3.687097 2.432002 11 12 13 14 15 11 C 0.000000 12 H 3.378151 0.000000 13 H 2.156700 2.512789 0.000000 14 H 1.089903 4.313998 2.537394 0.000000 15 H 4.608429 4.963505 5.960328 5.480821 0.000000 16 H 4.876061 3.789445 5.428876 5.904094 2.161432 17 S 2.731018 3.586142 3.887697 3.439713 4.392705 18 O 3.147714 4.620303 4.294983 3.429903 5.635625 19 O 2.870957 2.131795 3.161462 3.791638 4.499033 16 17 18 19 16 H 0.000000 17 S 4.817637 0.000000 18 O 6.224936 1.439290 0.000000 19 O 4.179716 1.565635 2.691481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881362 0.9627743 0.8676325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3843385125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 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) = -0.103299128328E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326289 0.000395573 0.001392104 2 6 -0.000087156 0.000672420 -0.000725159 3 6 -0.000262432 0.001182404 -0.001012734 4 6 -0.000501391 -0.001141117 0.001496845 5 1 0.000566415 -0.000267944 -0.000738734 6 1 0.000116856 0.000085619 -0.000131071 7 6 0.013268808 -0.001208448 -0.021018700 8 6 0.021689722 0.011410349 -0.022556794 9 1 0.000200580 -0.000051631 -0.000155794 10 6 0.003515546 0.001861709 0.002017345 11 6 0.000839067 -0.003947200 0.001188395 12 1 0.000620021 0.000323061 -0.000476195 13 1 -0.001960199 -0.000120499 0.000646375 14 1 -0.001568224 0.000531769 0.001111438 15 1 -0.000268859 -0.000029572 0.000479817 16 1 -0.000365217 -0.000306704 0.000597538 17 16 -0.012768725 0.014333501 0.019476715 18 8 -0.000862109 -0.003577512 0.002493748 19 8 -0.021846418 -0.020145780 0.015914861 ------------------------------------------------------------------- Cartesian Forces: Max 0.022556794 RMS 0.008046699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010599 at pt 19 Maximum DWI gradient std dev = 0.004271775 at pt 25 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.81902 # 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 -1.731807 2.091572 0.200301 2 6 0 -1.103755 0.921390 0.374583 3 6 0 -1.612704 -0.365872 -0.169464 4 6 0 -2.784976 -0.518214 -0.791336 5 1 0 0.602904 1.748282 1.471452 6 1 0 -1.362241 3.028496 0.588262 7 6 0 0.225506 0.820916 1.029689 8 6 0 -0.603250 -1.484158 -0.066521 9 1 0 -3.127339 -1.456686 -1.203830 10 6 0 0.094629 -1.578606 1.221130 11 6 0 0.522218 -0.404209 1.750246 12 1 0 -0.873839 -2.427101 -0.564179 13 1 0 0.349348 -2.550117 1.624446 14 1 0 1.166248 -0.355854 2.627266 15 1 0 -2.665836 2.196167 -0.330684 16 1 0 -3.493486 0.288207 -0.928924 17 16 0 1.318687 0.399123 -0.731033 18 8 0 2.703548 0.475324 -0.339966 19 8 0 0.500366 -0.914819 -1.068006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339459 0.000000 3 C 2.487959 1.487299 0.000000 4 C 2.983872 2.501666 1.335722 0.000000 5 H 2.680401 2.190790 3.474360 4.662076 0.000000 6 H 1.079315 2.133628 3.486920 4.062834 2.506146 7 C 2.476595 1.485326 2.495086 3.764626 1.094345 8 C 3.759079 2.496345 1.510019 2.493658 3.777412 9 H 4.063154 3.498788 2.133988 1.080783 5.598542 10 C 4.224709 2.898749 2.513854 3.669683 3.374788 11 C 3.702955 2.508675 2.871350 4.172550 2.171970 12 H 4.662503 3.485186 2.224946 2.710699 4.874258 13 H 5.282487 3.965479 3.440740 4.448440 4.308589 14 H 4.503196 3.443668 3.942636 5.227368 2.465898 15 H 1.079489 2.136014 2.774729 2.755769 3.759383 16 H 2.762388 2.794793 2.131183 1.082235 4.967298 17 S 3.610718 2.713554 3.081174 4.205377 2.680208 18 O 4.751476 3.899373 4.400763 5.595958 3.051944 19 O 3.953427 2.833007 2.360887 3.320740 3.681232 6 7 8 9 10 6 H 0.000000 7 C 2.754851 0.000000 8 C 4.622646 2.683632 0.000000 9 H 5.142375 4.627920 2.768618 0.000000 10 C 4.873231 2.410702 1.467652 4.034398 0.000000 11 C 4.084710 1.451954 2.394496 4.811812 1.357205 12 H 5.597338 3.781348 1.100010 2.535570 2.201182 13 H 5.926562 3.425338 2.214291 4.613251 1.082303 14 H 4.690908 2.195913 3.414775 5.858670 2.149584 15 H 1.799054 3.478763 4.227154 3.784006 4.927190 16 H 3.788568 4.236844 3.498354 1.803965 4.580644 17 S 3.980141 2.114970 2.771673 4.840941 3.036556 18 O 4.889881 2.852382 3.853474 6.203077 3.669075 19 O 4.665004 2.736540 1.595333 3.670465 2.417721 11 12 13 14 15 11 C 0.000000 12 H 3.376038 0.000000 13 H 2.156533 2.510259 0.000000 14 H 1.089164 4.317099 2.547109 0.000000 15 H 4.610413 4.963907 5.953241 5.472399 0.000000 16 H 4.876810 3.790578 5.416933 5.896985 2.164072 17 S 2.726985 3.580859 3.896912 3.445490 4.389314 18 O 3.146548 4.612162 4.307490 3.443634 5.638411 19 O 2.864217 2.104585 3.153776 3.796166 4.499635 16 17 18 19 16 H 0.000000 17 S 4.817518 0.000000 18 O 6.227770 1.441034 0.000000 19 O 4.173425 1.584186 2.704912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922597 0.9660128 0.8687713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6284341613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 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) = -0.151090423705E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207364 0.000387860 0.001732497 2 6 0.000222279 0.000637544 -0.001124422 3 6 -0.000014584 0.001141739 -0.001072830 4 6 -0.000518760 -0.001308577 0.001777069 5 1 0.000692478 -0.000264515 -0.000904735 6 1 0.000150116 0.000093178 -0.000154955 7 6 0.013847092 -0.001638928 -0.021391068 8 6 0.020089087 0.010412285 -0.020568871 9 1 0.000229961 -0.000065685 -0.000157854 10 6 0.002857525 0.001601330 0.001426434 11 6 0.000794849 -0.003038159 0.001096978 12 1 0.000520315 0.000301986 -0.000400210 13 1 -0.002071394 -0.000074258 0.000629576 14 1 -0.001698209 0.000595163 0.001128340 15 1 -0.000311249 -0.000048825 0.000601479 16 1 -0.000403284 -0.000353908 0.000667365 17 16 -0.013727980 0.015716494 0.020413634 18 8 -0.001253558 -0.004218562 0.002682360 19 8 -0.019197319 -0.019876160 0.013619214 ------------------------------------------------------------------- Cartesian Forces: Max 0.021391068 RMS 0.007795256 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= -0.0014207386 Current lowest Hessian eigenvalue = 0.0001625811 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010720 at pt 19 Maximum DWI gradient std dev = 0.004577193 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 2.12212 # 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 -1.731917 2.091896 0.202051 2 6 0 -1.103343 0.921952 0.373352 3 6 0 -1.612587 -0.364881 -0.170463 4 6 0 -2.785431 -0.519485 -0.789581 5 1 0 0.611013 1.745589 1.460877 6 1 0 -1.360396 3.029525 0.586519 7 6 0 0.238118 0.819320 1.010358 8 6 0 -0.586311 -1.475446 -0.083872 9 1 0 -3.124760 -1.457545 -1.205474 10 6 0 0.096880 -1.577051 1.222268 11 6 0 0.522777 -0.406692 1.751031 12 1 0 -0.868961 -2.424256 -0.568090 13 1 0 0.327188 -2.551544 1.631595 14 1 0 1.148111 -0.349224 2.639958 15 1 0 -2.669443 2.195541 -0.323477 16 1 0 -3.498043 0.284255 -0.921436 17 16 0 1.313886 0.404656 -0.724032 18 8 0 2.702545 0.472215 -0.338084 19 8 0 0.488672 -0.927926 -1.059811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339111 0.000000 3 C 2.487722 1.486944 0.000000 4 C 2.985387 2.501913 1.335205 0.000000 5 H 2.682143 2.190915 3.472716 4.661647 0.000000 6 H 1.079348 2.133866 3.486921 4.064462 2.509870 7 C 2.480695 1.488566 2.494350 3.764841 1.095442 8 C 3.757671 2.494773 1.514627 2.499603 3.767613 9 H 4.064440 3.498688 2.133502 1.080772 5.596919 10 C 4.224513 2.899346 2.516214 3.670653 3.370638 11 C 3.704852 2.511486 2.872920 4.172729 2.173543 12 H 4.661914 3.484014 2.225334 2.711101 4.867714 13 H 5.276840 3.961663 3.433895 4.436187 4.309879 14 H 4.494109 3.438377 3.939564 5.221444 2.463117 15 H 1.079758 2.135478 2.774188 2.757185 3.761352 16 H 2.765681 2.796018 2.130793 1.082219 4.969432 17 S 3.602960 2.704596 3.076178 4.202705 2.658188 18 O 4.751796 3.897844 4.398772 5.595104 3.038461 19 O 3.955077 2.830286 2.350160 3.310528 3.676482 6 7 8 9 10 6 H 0.000000 7 C 2.760415 0.000000 8 C 4.619892 2.672634 0.000000 9 H 5.143736 4.626335 2.775254 0.000000 10 C 4.873230 2.409864 1.477523 4.035738 0.000000 11 C 4.087789 1.460388 2.395659 4.811418 1.353040 12 H 5.596281 3.773315 1.102088 2.535630 2.203630 13 H 5.923551 3.428789 2.221552 4.600190 1.081771 14 H 4.682431 2.202085 3.419919 5.854328 2.149998 15 H 1.799230 3.482385 4.227646 3.785534 4.926897 16 H 3.792094 4.239931 3.503747 1.803852 4.580763 17 S 3.969794 2.082627 2.748697 4.837474 3.032548 18 O 4.888989 2.830579 3.830742 6.199502 3.663834 19 O 4.668070 2.720523 1.551717 3.654943 2.404735 11 12 13 14 15 11 C 0.000000 12 H 3.374288 0.000000 13 H 2.157061 2.507107 0.000000 14 H 1.088364 4.320406 2.557523 0.000000 15 H 4.611449 4.964282 5.944486 5.461821 0.000000 16 H 4.877138 3.791168 5.402972 5.888257 2.167290 17 S 2.722145 3.576574 3.906619 3.451412 4.385729 18 O 3.144561 4.604140 4.320310 3.458288 5.641659 19 O 2.858965 2.079414 3.147361 3.802374 4.502435 16 17 18 19 16 H 0.000000 17 S 4.817481 0.000000 18 O 6.230804 1.442877 0.000000 19 O 4.169223 1.602966 2.717079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964001 0.9694016 0.8698964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8736602417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 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) = -0.195124426997E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033265 0.000331445 0.002087490 2 6 0.000706104 0.000578939 -0.001579184 3 6 0.000308778 0.001026817 -0.001102690 4 6 -0.000500518 -0.001457049 0.002039218 5 1 0.000790905 -0.000239221 -0.001030301 6 1 0.000184204 0.000091842 -0.000166206 7 6 0.013537811 -0.001970922 -0.020441643 8 6 0.016255014 0.008175943 -0.016534695 9 1 0.000244462 -0.000082052 -0.000138450 10 6 0.001893833 0.001347371 0.000859491 11 6 0.000591394 -0.001922501 0.000756295 12 1 0.000368113 0.000237116 -0.000288751 13 1 -0.002031902 0.000004359 0.000580509 14 1 -0.001725686 0.000628222 0.001034166 15 1 -0.000342201 -0.000067552 0.000727018 16 1 -0.000417151 -0.000388041 0.000708828 17 16 -0.013995281 0.016384778 0.020072392 18 8 -0.001722977 -0.004834115 0.002760393 19 8 -0.014111638 -0.017845378 0.009656121 ------------------------------------------------------------------- Cartesian Forces: Max 0.020441643 RMS 0.006960441 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 = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005447963 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30293 NET REACTION COORDINATE UP TO THIS POINT = 2.42506 # 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 -1.731827 2.092187 0.204506 2 6 0 -1.102263 0.922542 0.371389 3 6 0 -1.612076 -0.363886 -0.171657 4 6 0 -2.785935 -0.521126 -0.787243 5 1 0 0.621500 1.742830 1.447241 6 1 0 -1.357769 3.030679 0.584460 7 6 0 0.252161 0.817187 0.989281 8 6 0 -0.571333 -1.468072 -0.099233 9 1 0 -3.121679 -1.458791 -1.206973 10 6 0 0.098339 -1.575486 1.223056 11 6 0 0.523130 -0.408347 1.751461 12 1 0 -0.865364 -2.421965 -0.571107 13 1 0 0.302637 -2.552263 1.639401 14 1 0 1.127299 -0.341212 2.653232 15 1 0 -2.674058 2.194592 -0.313433 16 1 0 -3.503419 0.279302 -0.912336 17 16 0 1.308270 0.411307 -0.716203 18 8 0 2.700976 0.468061 -0.335831 19 8 0 0.479693 -0.941162 -1.053780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338756 0.000000 3 C 2.487596 1.486508 0.000000 4 C 2.987326 2.502270 1.334771 0.000000 5 H 2.684136 2.191275 3.471015 4.661440 0.000000 6 H 1.079376 2.134227 3.487042 4.066516 2.514051 7 C 2.485498 1.492432 2.493610 3.765255 1.096792 8 C 3.756920 2.493673 1.519084 2.504899 3.758234 9 H 4.066130 3.498574 2.132979 1.080793 5.595232 10 C 4.223597 2.899470 2.517681 3.670424 3.366775 11 C 3.705478 2.513517 2.873928 4.172247 2.174808 12 H 4.661534 3.482836 2.225495 2.710810 4.861070 13 H 5.269619 3.956750 3.425646 4.421922 4.311197 14 H 4.482443 3.431447 3.935059 5.213697 2.460381 15 H 1.080068 2.134861 2.773755 2.759011 3.763610 16 H 2.769914 2.797723 2.130604 1.082182 4.972371 17 S 3.593779 2.693490 3.070159 4.199642 2.631557 18 O 4.751788 3.895041 4.395624 5.593608 3.021358 19 O 3.959205 2.829679 2.342410 3.303300 3.671379 6 7 8 9 10 6 H 0.000000 7 C 2.766821 0.000000 8 C 4.617865 2.661844 0.000000 9 H 5.145479 4.624544 2.780546 0.000000 10 C 4.872865 2.408982 1.486085 4.035737 0.000000 11 C 4.089813 1.468427 2.397068 4.810447 1.349767 12 H 5.595456 3.765073 1.104097 2.534361 2.205509 13 H 5.919383 3.431967 2.227587 4.585136 1.081284 14 H 4.671727 2.208277 3.425088 5.848417 2.151184 15 H 1.799408 3.486698 4.228763 3.787610 4.925492 16 H 3.796615 4.243801 3.508786 1.803748 4.579607 17 S 3.957347 2.046651 2.728667 4.833485 3.028531 18 O 4.887470 2.806155 3.809540 6.194753 3.657859 19 O 4.672860 2.705117 1.514414 3.641605 2.394113 11 12 13 14 15 11 C 0.000000 12 H 3.372965 0.000000 13 H 2.158136 2.503507 0.000000 14 H 1.087528 4.323956 2.568398 0.000000 15 H 4.610975 4.964914 5.933541 5.448093 0.000000 16 H 4.876656 3.791123 5.386575 5.877233 2.171373 17 S 2.716182 3.573957 3.917003 3.457184 4.381925 18 O 3.141321 4.596344 4.333120 3.473597 5.645565 19 O 2.855723 2.057894 3.143281 3.810678 4.508571 16 17 18 19 16 H 0.000000 17 S 4.817494 0.000000 18 O 6.233980 1.444830 0.000000 19 O 4.168299 1.621626 2.726804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005314 0.9730020 0.8710162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1139565455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 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) = -0.232465970810E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185411 0.000223967 0.002434560 2 6 0.001300175 0.000505266 -0.002042980 3 6 0.000652983 0.000831274 -0.001104821 4 6 -0.000456411 -0.001562080 0.002262102 5 1 0.000826327 -0.000190368 -0.001065470 6 1 0.000215059 0.000078627 -0.000156307 7 6 0.012226421 -0.002059744 -0.018125122 8 6 0.011063784 0.005176249 -0.011399894 9 1 0.000234021 -0.000100108 -0.000088148 10 6 0.000724774 0.001141332 0.000495573 11 6 0.000239348 -0.000787132 0.000207820 12 1 0.000194001 0.000139961 -0.000161639 13 1 -0.001827691 0.000105854 0.000517283 14 1 -0.001624648 0.000622237 0.000825095 15 1 -0.000351269 -0.000081687 0.000841681 16 1 -0.000397008 -0.000400168 0.000705811 17 16 -0.013377726 0.016267722 0.018199098 18 8 -0.002189263 -0.005386760 0.002748709 19 8 -0.007638287 -0.014524443 0.004906648 ------------------------------------------------------------------- Cartesian Forces: Max 0.018199098 RMS 0.005784213 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 = 0.000007795 at pt 33 Maximum DWI gradient std dev = 0.006712711 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 2.72761 # 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 -1.731396 2.092384 0.208056 2 6 0 -1.100105 0.923173 0.368316 3 6 0 -1.610966 -0.362958 -0.173167 4 6 0 -2.786501 -0.523301 -0.784027 5 1 0 0.634489 1.740213 1.430485 6 1 0 -1.353997 3.031858 0.582306 7 6 0 0.267414 0.814635 0.966725 8 6 0 -0.559555 -1.462896 -0.111660 9 1 0 -3.118232 -1.460682 -1.207742 10 6 0 0.098496 -1.573770 1.223695 11 6 0 0.523014 -0.408938 1.751177 12 1 0 -0.863453 -2.420725 -0.572972 13 1 0 0.276201 -2.551751 1.648320 14 1 0 1.104065 -0.331587 2.666221 15 1 0 -2.679941 2.193272 -0.299252 16 1 0 -3.509616 0.273150 -0.901346 17 16 0 1.301743 0.419421 -0.707710 18 8 0 2.698579 0.462299 -0.333032 19 8 0 0.474972 -0.954154 -1.050823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338382 0.000000 3 C 2.487677 1.486040 0.000000 4 C 2.989863 2.502821 1.334445 0.000000 5 H 2.686219 2.191934 3.469452 4.661623 0.000000 6 H 1.079400 2.134668 3.487341 4.069163 2.518300 7 C 2.490676 1.496657 2.492868 3.765847 1.098413 8 C 3.757052 2.493170 1.522862 2.508825 3.750181 9 H 4.068424 3.498508 2.132416 1.080863 5.593647 10 C 4.221459 2.898800 2.517846 3.668465 3.363411 11 C 3.704078 2.514227 2.873862 4.170518 2.175802 12 H 4.661703 3.481907 2.225539 2.709774 4.855005 13 H 5.260494 3.950662 3.416143 4.405799 4.312398 14 H 4.467444 3.422449 3.928677 5.203601 2.457621 15 H 1.080405 2.134169 2.773610 2.761545 3.765992 16 H 2.775328 2.800056 2.130669 1.082125 4.976275 17 S 3.582927 2.679641 3.062960 4.196223 2.600307 18 O 4.751277 3.890282 4.390760 5.591145 3.000587 19 O 3.966640 2.831816 2.339002 3.300609 3.666327 6 7 8 9 10 6 H 0.000000 7 C 2.773596 0.000000 8 C 4.616876 2.652158 0.000000 9 H 5.147787 4.622551 2.783564 0.000000 10 C 4.871645 2.408121 1.492815 4.033858 0.000000 11 C 4.090050 1.475746 2.398530 4.808330 1.347326 12 H 5.595173 3.757270 1.105712 2.531530 2.206964 13 H 5.913597 3.434706 2.231956 4.568337 1.080894 14 H 4.658062 2.214068 3.429886 5.840397 2.152921 15 H 1.799582 3.491452 4.230695 3.790624 4.922365 16 H 3.802418 4.248394 3.512879 1.803673 4.576612 17 S 3.942325 2.007427 2.713452 4.829182 3.025052 18 O 4.885064 2.779221 3.790886 6.188558 3.650946 19 O 4.679801 2.691133 1.486974 3.632122 2.387277 11 12 13 14 15 11 C 0.000000 12 H 3.372127 0.000000 13 H 2.159432 2.500024 0.000000 14 H 1.086697 4.327585 2.578877 0.000000 15 H 4.608109 4.966237 5.920055 5.430252 0.000000 16 H 4.874753 3.790378 5.367800 5.863386 2.176636 17 S 2.709008 3.573885 3.928165 3.462153 4.378035 18 O 3.136250 4.588841 4.344902 3.488302 5.650299 19 O 2.854956 2.042193 3.142801 3.820964 4.519361 16 17 18 19 16 H 0.000000 17 S 4.817475 0.000000 18 O 6.237021 1.446849 0.000000 19 O 4.171998 1.639508 2.732396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044769 0.9768160 0.8721339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3369516276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 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) = -0.262077375717E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-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 0.000408330 0.000087198 0.002720938 2 6 0.001821627 0.000421100 -0.002420643 3 6 0.000967445 0.000555006 -0.001114187 4 6 -0.000394420 -0.001595310 0.002418068 5 1 0.000757063 -0.000119506 -0.000956274 6 1 0.000233389 0.000052216 -0.000114280 7 6 0.009886379 -0.001750423 -0.014488135 8 6 0.006255575 0.002373738 -0.006767529 9 1 0.000189828 -0.000118459 -0.000001783 10 6 -0.000482066 0.001006617 0.000396054 11 6 -0.000205931 0.000172693 -0.000403709 12 1 0.000059210 0.000045001 -0.000060227 13 1 -0.001484556 0.000202745 0.000452013 14 1 -0.001379430 0.000567532 0.000533557 15 1 -0.000323539 -0.000084497 0.000915912 16 1 -0.000337479 -0.000381068 0.000648849 17 16 -0.011724053 0.015218032 0.014611927 18 8 -0.002525857 -0.005809678 0.002654892 19 8 -0.001721516 -0.010842939 0.000974556 ------------------------------------------------------------------- Cartesian Forces: Max 0.015218032 RMS 0.004569762 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 = 0.000005160 at pt 33 Maximum DWI gradient std dev = 0.007475308 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30209 NET REACTION COORDINATE UP TO THIS POINT = 3.02970 # 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 -1.730485 2.092429 0.213132 2 6 0 -1.096604 0.923824 0.363801 3 6 0 -1.608980 -0.362260 -0.175226 4 6 0 -2.787125 -0.526160 -0.779596 5 1 0 0.648709 1.738244 1.412372 6 1 0 -1.348855 3.032801 0.580868 7 6 0 0.282579 0.812243 0.944442 8 6 0 -0.551223 -1.460290 -0.121055 9 1 0 -3.114991 -1.463547 -1.206594 10 6 0 0.096679 -1.571728 1.224460 11 6 0 0.522059 -0.408224 1.749848 12 1 0 -0.862862 -2.420798 -0.573947 13 1 0 0.249378 -2.549459 1.658591 14 1 0 1.080147 -0.320674 2.677267 15 1 0 -2.686986 2.191751 -0.280046 16 1 0 -3.516242 0.265885 -0.888568 17 16 0 1.294587 0.429051 -0.699461 18 8 0 2.695150 0.454273 -0.329541 19 8 0 0.475423 -0.966533 -1.050952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337962 0.000000 3 C 2.488189 1.485629 0.000000 4 C 2.993160 2.503532 1.334223 0.000000 5 H 2.687784 2.192920 3.468392 4.662317 0.000000 6 H 1.079430 2.135071 3.487948 4.072553 2.521415 7 C 2.495219 1.500580 2.492210 3.766525 1.100221 8 C 3.758212 2.493297 1.525600 2.511082 3.744577 9 H 4.071541 3.498509 2.131812 1.080980 5.592484 10 C 4.217507 2.896971 2.516190 3.664121 3.360947 11 C 3.699826 2.513075 2.872168 4.166857 2.176523 12 H 4.662776 3.481452 2.225590 2.708271 4.850561 13 H 5.249413 3.943583 3.405909 4.388490 4.313292 14 H 4.449121 3.411619 3.920440 5.191138 2.454637 15 H 1.080733 2.133422 2.774176 2.765252 3.767865 16 H 2.781894 2.802848 2.130978 1.082045 4.980861 17 S 3.570814 2.663291 3.054783 4.192758 2.567291 18 O 4.750189 3.883117 4.383615 5.587409 2.978383 19 O 3.977585 2.836590 2.340252 3.303299 3.662487 6 7 8 9 10 6 H 0.000000 7 C 2.779323 0.000000 8 C 4.617010 2.644791 0.000000 9 H 5.150864 4.620569 2.784117 0.000000 10 C 4.868826 2.407548 1.497534 4.029461 0.000000 11 C 4.087479 1.481745 2.399804 4.804413 1.345631 12 H 5.595670 3.751013 1.106709 2.527579 2.208146 13 H 5.905714 3.436881 2.234813 4.550545 1.080622 14 H 4.641200 2.218625 3.433759 5.830070 2.154760 15 H 1.799759 3.495816 4.233694 3.795113 4.916920 16 H 3.809544 4.253172 3.515692 1.803629 4.571095 17 S 3.925116 1.968099 2.703919 4.825296 3.023172 18 O 4.881764 2.751668 3.774647 6.181019 3.643028 19 O 4.688869 2.680080 1.470546 3.627991 2.384787 11 12 13 14 15 11 C 0.000000 12 H 3.371719 0.000000 13 H 2.160456 2.497570 0.000000 14 H 1.085925 4.330842 2.587539 0.000000 15 H 4.601989 4.968844 5.904203 5.408259 0.000000 16 H 4.870681 3.789152 5.347342 5.846881 2.183328 17 S 2.701285 3.576587 3.940100 3.465597 4.374465 18 O 3.128911 4.580963 4.353949 3.499953 5.655852 19 O 2.856285 2.033084 3.146168 3.831767 4.535403 16 17 18 19 16 H 0.000000 17 S 4.817308 0.000000 18 O 6.239342 1.448811 0.000000 19 O 4.180743 1.655968 2.732456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079131 0.9807576 0.8732728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5333395159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000443 -0.000006 0.000363 Rot= 1.000000 0.000084 -0.000010 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) = -0.284567674007E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-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 0.000539892 -0.000019900 0.002858487 2 6 0.001981388 0.000335040 -0.002550942 3 6 0.001207670 0.000257175 -0.001190747 4 6 -0.000316452 -0.001551586 0.002479757 5 1 0.000570708 -0.000040089 -0.000699340 6 1 0.000224525 0.000016869 -0.000031987 7 6 0.006841548 -0.001022058 -0.010011790 8 6 0.003325208 0.000641135 -0.003888962 9 1 0.000115823 -0.000134976 0.000107676 10 6 -0.001446985 0.000954863 0.000428392 11 6 -0.000640963 0.000789270 -0.000823588 12 1 0.000018097 -0.000013078 -0.000026211 13 1 -0.001096730 0.000257225 0.000377919 14 1 -0.001026118 0.000461992 0.000252330 15 1 -0.000249672 -0.000067002 0.000906276 16 1 -0.000250032 -0.000330612 0.000553784 17 16 -0.009144048 0.013157248 0.009671439 18 8 -0.002610268 -0.006016526 0.002446728 19 8 0.001956407 -0.007674993 -0.000859221 ------------------------------------------------------------------- Cartesian Forces: Max 0.013157248 RMS 0.003448728 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 = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007828016 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30200 NET REACTION COORDINATE UP TO THIS POINT = 3.33171 # 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 -1.729153 2.092379 0.220164 2 6 0 -1.092034 0.924476 0.357791 3 6 0 -1.605771 -0.361932 -0.178335 4 6 0 -2.787811 -0.529919 -0.773527 5 1 0 0.661486 1.737603 1.396216 6 1 0 -1.342601 3.033101 0.581947 7 6 0 0.295682 0.811028 0.925023 8 6 0 -0.544776 -1.459589 -0.128802 9 1 0 -3.112889 -1.467835 -1.201845 10 6 0 0.092390 -1.569074 1.225492 11 6 0 0.519840 -0.406116 1.747529 12 1 0 -0.861908 -2.421878 -0.575277 13 1 0 0.223172 -2.545154 1.669927 14 1 0 1.057791 -0.309429 2.685134 15 1 0 -2.694590 2.190693 -0.256065 16 1 0 -3.522778 0.257711 -0.873964 17 16 0 1.287414 0.439929 -0.692947 18 8 0 2.690621 0.443143 -0.325292 19 8 0 0.480742 -0.978251 -1.052768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337482 0.000000 3 C 2.489511 1.485329 0.000000 4 C 2.997436 2.504157 1.334050 0.000000 5 H 2.687772 2.194159 3.468099 4.663377 0.000000 6 H 1.079476 2.135258 3.489059 4.076893 2.521451 7 C 2.497728 1.503455 2.491737 3.767112 1.101988 8 C 3.760452 2.493999 1.527421 2.512202 3.742029 9 H 4.075777 3.498496 2.131197 1.081119 5.592017 10 C 4.211287 2.893710 2.512304 3.656702 3.359632 11 C 3.692329 2.509977 2.868645 4.160721 2.176928 12 H 4.665121 3.481617 2.225820 2.707011 4.848586 13 H 5.236420 3.935708 3.395226 4.370086 4.313820 14 H 4.428523 3.400117 3.911109 5.176833 2.451266 15 H 1.080985 2.132677 2.776231 2.770954 3.768099 16 H 2.789303 2.805407 2.131378 1.081955 4.985164 17 S 3.558657 2.645867 3.046035 4.189816 2.537783 18 O 4.748885 3.873857 4.373641 5.582202 2.959156 19 O 3.991586 2.843180 2.344786 3.310953 3.661427 6 7 8 9 10 6 H 0.000000 7 C 2.781956 0.000000 8 C 4.618003 2.640571 0.000000 9 H 5.155023 4.618997 2.783288 0.000000 10 C 4.863472 2.407591 1.500693 4.021943 0.000000 11 C 4.081113 1.486003 2.400798 4.798205 1.344510 12 H 5.597055 3.747344 1.107209 2.523827 2.209237 13 H 5.895106 3.438618 2.236877 4.531776 1.080444 14 H 4.621448 2.221312 3.436469 5.817652 2.156214 15 H 1.799942 3.498595 4.238213 3.801881 4.908983 16 H 3.817805 4.257129 3.517511 1.803614 4.562269 17 S 3.907285 1.933668 2.698769 4.822988 3.024002 18 O 4.878304 2.726603 3.758563 6.172594 3.633835 19 O 4.699768 2.673466 1.461878 3.629890 2.385447 11 12 13 14 15 11 C 0.000000 12 H 3.371639 0.000000 13 H 2.160906 2.496704 0.000000 14 H 1.085284 4.333354 2.593395 0.000000 15 H 4.592425 4.973573 5.886512 5.383458 0.000000 16 H 4.863708 3.788092 5.325371 5.828416 2.191828 17 S 2.694604 3.580973 3.953037 3.467809 4.371773 18 O 3.119315 4.570700 4.358798 3.506447 5.662087 19 O 2.858414 2.028488 3.151919 3.840862 4.556278 16 17 18 19 16 H 0.000000 17 S 4.817045 0.000000 18 O 6.240333 1.450576 0.000000 19 O 4.193775 1.670756 2.726380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105144 0.9846891 0.8744749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7051660161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 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) = -0.300976787713E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-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 0.000459592 -0.000043318 0.002767399 2 6 0.001610490 0.000279619 -0.002291354 3 6 0.001313784 0.000049611 -0.001337304 4 6 -0.000236408 -0.001455580 0.002419915 5 1 0.000325247 0.000023549 -0.000389589 6 1 0.000176096 -0.000016735 0.000084714 7 6 0.003809631 -0.000144972 -0.005692197 8 6 0.002102813 -0.000002929 -0.002519154 9 1 0.000035846 -0.000145663 0.000205766 10 6 -0.001911097 0.000949088 0.000391942 11 6 -0.000965851 0.001028540 -0.000852682 12 1 0.000054075 -0.000028856 -0.000051062 13 1 -0.000761119 0.000259687 0.000278168 14 1 -0.000664034 0.000323198 0.000072299 15 1 -0.000144360 -0.000026536 0.000779959 16 1 -0.000162169 -0.000265952 0.000454774 17 16 -0.006103189 0.010267675 0.004562811 18 8 -0.002399281 -0.005919201 0.002056981 19 8 0.003459935 -0.005131225 -0.000941387 ------------------------------------------------------------------- Cartesian Forces: Max 0.010267675 RMS 0.002452175 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 = 0.000002014 at pt 33 Maximum DWI gradient std dev = 0.009032277 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30173 NET REACTION COORDINATE UP TO THIS POINT = 3.63343 # 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 -1.728043 2.092470 0.229363 2 6 0 -1.087502 0.925221 0.350897 3 6 0 -1.601131 -0.361881 -0.183143 4 6 0 -2.788639 -0.534865 -0.765457 5 1 0 0.670000 1.738814 1.384954 6 1 0 -1.336688 3.032337 0.588434 7 6 0 0.304821 0.811898 0.910736 8 6 0 -0.538393 -1.459585 -0.136336 9 1 0 -3.112773 -1.474034 -1.192052 10 6 0 0.085743 -1.565495 1.226575 11 6 0 0.515938 -0.402690 1.744906 12 1 0 -0.858500 -2.423161 -0.578537 13 1 0 0.198108 -2.539086 1.681078 14 1 0 1.038415 -0.299220 2.689991 15 1 0 -2.701718 2.191267 -0.229874 16 1 0 -3.529030 0.248654 -0.857089 17 16 0 1.281149 0.451258 -0.689647 18 8 0 2.685257 0.428142 -0.320557 19 8 0 0.490316 -0.988809 -1.054582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336988 0.000000 3 C 2.492009 1.485141 0.000000 4 C 3.002903 2.504390 1.333863 0.000000 5 H 2.685345 2.195455 3.468412 4.664340 0.000000 6 H 1.079556 2.135054 3.490842 4.082416 2.516832 7 C 2.497333 1.504934 2.491381 3.767346 1.103363 8 C 3.763789 2.495239 1.528581 2.512869 3.742231 9 H 4.081404 3.498406 2.130692 1.081242 5.592203 10 C 4.202971 2.889114 2.506299 3.645883 3.359300 11 C 3.682139 2.505519 2.863742 4.152062 2.177002 12 H 4.669019 3.482521 2.226368 2.706665 4.849087 13 H 5.221959 3.927289 3.384199 4.350068 4.314024 14 H 4.407740 3.389711 3.902054 5.161589 2.447945 15 H 1.081065 2.132103 2.780655 2.779605 3.765749 16 H 2.797069 2.806784 2.131608 1.081886 4.987905 17 S 3.548718 2.630187 3.037314 4.188241 2.516997 18 O 4.748644 3.864149 4.360750 5.575739 2.947523 19 O 4.007982 2.851034 2.350871 3.322831 3.663816 6 7 8 9 10 6 H 0.000000 7 C 2.780068 0.000000 8 C 4.619517 2.639509 0.000000 9 H 5.160620 4.618134 2.782478 0.000000 10 C 4.854955 2.408267 1.502760 4.011064 0.000000 11 C 4.070511 1.488501 2.401606 4.789681 1.343819 12 H 5.599370 3.746580 1.107470 2.521704 2.210343 13 H 5.881346 3.440046 2.238470 4.511224 1.080314 14 H 4.599666 2.222272 3.438153 5.803690 2.156994 15 H 1.800093 3.498989 4.244697 3.811718 4.899433 16 H 3.826852 4.259210 3.518733 1.803642 4.549657 17 S 3.892112 1.909059 2.695961 4.823455 3.027903 18 O 4.876898 2.707366 3.740237 6.164003 3.622938 19 O 4.712437 2.671972 1.457069 3.638213 2.387452 11 12 13 14 15 11 C 0.000000 12 H 3.371909 0.000000 13 H 2.160851 2.497142 0.000000 14 H 1.084839 4.335054 2.596348 0.000000 15 H 4.580576 4.981161 5.868302 5.358800 0.000000 16 H 4.853493 3.787864 5.301447 5.808916 2.202633 17 S 2.691064 3.585070 3.966796 3.470460 4.370613 18 O 3.108435 4.555733 4.358543 3.507784 5.668892 19 O 2.860302 2.025658 3.157940 3.846788 4.580623 16 17 18 19 16 H 0.000000 17 S 4.817355 0.000000 18 O 6.239988 1.451992 0.000000 19 O 4.210162 1.682970 2.713726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120733 0.9882552 0.8756706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8497800105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000009 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) = -0.312589166437E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135187 -0.000005175 0.002445276 2 6 0.000895550 0.000297507 -0.001698878 3 6 0.001193228 0.000005150 -0.001424085 4 6 -0.000181412 -0.001325659 0.002214317 5 1 0.000126546 0.000052004 -0.000166206 6 1 0.000092164 -0.000036281 0.000198615 7 6 0.001602743 0.000449049 -0.002668390 8 6 0.001619879 -0.000010234 -0.001821799 9 1 -0.000014869 -0.000143180 0.000253088 10 6 -0.001810617 0.000917043 0.000232346 11 6 -0.001128319 0.000995041 -0.000562765 12 1 0.000099955 -0.000016015 -0.000084201 13 1 -0.000504071 0.000222087 0.000165220 14 1 -0.000398234 0.000196601 0.000012988 15 1 -0.000060906 0.000017558 0.000558476 16 1 -0.000100844 -0.000212555 0.000372858 17 16 -0.003310539 0.007086649 0.000940700 18 8 -0.001924180 -0.005440522 0.001481602 19 8 0.003668738 -0.003049068 -0.000449161 ------------------------------------------------------------------- Cartesian Forces: Max 0.007086649 RMS 0.001697589 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 = 0.000000948 at pt 33 Maximum DWI gradient std dev = 0.009980813 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30118 NET REACTION COORDINATE UP TO THIS POINT = 3.93461 # 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 -1.728521 2.092899 0.240229 2 6 0 -1.084477 0.926364 0.344346 3 6 0 -1.595608 -0.361661 -0.189638 4 6 0 -2.789804 -0.541061 -0.755637 5 1 0 0.673648 1.741708 1.378347 6 1 0 -1.333985 3.030491 0.602163 7 6 0 0.309513 0.814743 0.901595 8 6 0 -0.531415 -1.459000 -0.144089 9 1 0 -3.114380 -1.482201 -1.177745 10 6 0 0.077992 -1.560974 1.227194 11 6 0 0.510252 -0.398216 1.742913 12 1 0 -0.852010 -2.423562 -0.584252 13 1 0 0.175631 -2.532082 1.690055 14 1 0 1.021445 -0.290654 2.693406 15 1 0 -2.707918 2.193856 -0.205936 16 1 0 -3.535485 0.238432 -0.837914 17 16 0 1.276824 0.461570 -0.689587 18 8 0 2.680026 0.409654 -0.316146 19 8 0 0.502913 -0.996980 -1.055627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336577 0.000000 3 C 2.495459 1.485060 0.000000 4 C 3.009288 2.504284 1.333657 0.000000 5 H 2.681243 2.196576 3.468755 4.664806 0.000000 6 H 1.079692 2.134497 3.493149 4.088889 2.508787 7 C 2.494929 1.505388 2.490824 3.767013 1.104151 8 C 3.767858 2.496880 1.529293 2.513349 3.743598 9 H 4.088104 3.498350 2.130407 1.081328 5.592527 10 C 4.193850 2.884026 2.499341 3.632643 3.359370 11 C 3.670942 2.500732 2.858450 4.141681 2.176897 12 H 4.674020 3.484012 2.227127 2.707070 4.850660 13 H 5.207517 3.919139 3.373612 4.328900 4.313985 14 H 4.388817 3.381438 3.894349 5.146282 2.445575 15 H 1.080959 2.131879 2.787143 2.790815 3.761565 16 H 2.804739 2.806854 2.131548 1.081859 4.988833 17 S 3.543712 2.619312 3.029608 4.188925 2.505779 18 O 4.751648 3.856776 4.346491 5.569206 2.944695 19 O 4.025655 2.859892 2.357405 3.337640 3.667941 6 7 8 9 10 6 H 0.000000 7 C 2.774939 0.000000 8 C 4.621314 2.640175 0.000000 9 H 5.167424 4.617646 2.782210 0.000000 10 C 4.844161 2.409076 1.504059 3.997647 0.000000 11 C 4.056914 1.489758 2.402313 4.779458 1.343436 12 H 5.602372 3.747465 1.107657 2.521253 2.211402 13 H 5.865549 3.441051 2.239531 4.488953 1.080196 14 H 4.577265 2.222462 3.439155 5.788839 2.157219 15 H 1.800187 3.497637 4.252570 3.824006 4.890185 16 H 3.836146 4.259347 3.519533 1.803716 4.534286 17 S 3.883851 1.895332 2.693675 4.826927 3.033469 18 O 4.881021 2.695612 3.719520 6.156023 3.610520 19 O 4.726837 2.674035 1.454028 3.651735 2.389544 11 12 13 14 15 11 C 0.000000 12 H 3.372459 0.000000 13 H 2.160590 2.498057 0.000000 14 H 1.084586 4.336147 2.597329 0.000000 15 H 4.568748 4.990798 5.851848 5.337333 0.000000 16 H 4.840865 3.788350 5.276244 5.789281 2.215389 17 S 2.691453 3.587062 3.979608 3.475011 4.371830 18 O 3.098435 4.535887 4.353234 3.506954 5.676748 19 O 2.861887 2.023153 3.162660 3.850068 4.605741 16 17 18 19 16 H 0.000000 17 S 4.819763 0.000000 18 O 6.239723 1.452973 0.000000 19 O 4.228747 1.691240 2.695417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129783 0.9908887 0.8765883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9575990386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 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) = -0.320906865834E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283746 0.000010639 0.002005496 2 6 0.000274927 0.000363314 -0.001093800 3 6 0.000855366 0.000073560 -0.001300442 4 6 -0.000151247 -0.001159552 0.001890292 5 1 0.000029622 0.000054112 -0.000074937 6 1 0.000001769 -0.000043724 0.000247353 7 6 0.000498745 0.000614068 -0.001254349 8 6 0.001279969 0.000186838 -0.001361371 9 1 -0.000020940 -0.000125211 0.000239702 10 6 -0.001361410 0.000823989 0.000030760 11 6 -0.001122756 0.000870304 -0.000257979 12 1 0.000110275 0.000006268 -0.000091225 13 1 -0.000315951 0.000164100 0.000075558 14 1 -0.000262443 0.000123209 0.000014138 15 1 -0.000045343 0.000032606 0.000345144 16 1 -0.000070099 -0.000181789 0.000305303 17 16 -0.001270438 0.004357583 -0.000451762 18 8 -0.001289040 -0.004628126 0.000885910 19 8 0.003142740 -0.001542189 -0.000153791 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628126 RMS 0.001190661 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010276380 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30161 NET REACTION COORDINATE UP TO THIS POINT = 4.23622 # 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 -1.731941 2.093422 0.252098 2 6 0 -1.083448 0.928239 0.338667 3 6 0 -1.590253 -0.360842 -0.196905 4 6 0 -2.791491 -0.548349 -0.744630 5 1 0 0.674256 1.745836 1.373413 6 1 0 -1.336792 3.028053 0.621430 7 6 0 0.311160 0.818826 0.895112 8 6 0 -0.524167 -1.457096 -0.152042 9 1 0 -3.116357 -1.492018 -1.160973 10 6 0 0.070654 -1.555661 1.226864 11 6 0 0.503050 -0.392803 1.741694 12 1 0 -0.843743 -2.422453 -0.591629 13 1 0 0.156929 -2.524789 1.695842 14 1 0 1.004561 -0.282593 2.696865 15 1 0 -2.714823 2.196768 -0.185419 16 1 0 -3.543031 0.226491 -0.816915 17 16 0 1.275054 0.469892 -0.691019 18 8 0 2.676209 0.388804 -0.312644 19 8 0 0.516439 -1.002203 -1.056416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336297 0.000000 3 C 2.499019 1.485065 0.000000 4 C 3.015803 2.504247 1.333467 0.000000 5 H 2.677302 2.197428 3.468716 4.664847 0.000000 6 H 1.079853 2.133860 3.495501 4.095476 2.500775 7 C 2.492453 1.505502 2.489878 3.766214 1.104517 8 C 3.772032 2.498682 1.529811 2.513511 3.744597 9 H 4.094967 3.498468 2.130253 1.081383 5.592456 10 C 4.185131 2.879341 2.492653 3.618472 3.359418 11 C 3.659972 2.496120 2.853263 4.130376 2.176859 12 H 4.679092 3.485692 2.227852 2.707286 4.851840 13 H 5.194238 3.912015 3.364194 4.307598 4.313911 14 H 4.371588 3.374463 3.887556 5.130744 2.444412 15 H 1.080814 2.131951 2.793951 2.802546 3.757546 16 H 2.812165 2.806665 2.131365 1.081858 4.989134 17 S 3.545044 2.613976 3.023947 4.192431 2.500175 18 O 4.759878 3.853598 4.333366 5.564225 2.948243 19 O 4.043553 2.869234 2.363949 3.353445 3.671607 6 7 8 9 10 6 H 0.000000 7 C 2.769717 0.000000 8 C 4.623330 2.640857 0.000000 9 H 5.174442 4.616856 2.781836 0.000000 10 C 4.833000 2.409583 1.504962 3.982820 0.000000 11 C 4.042557 1.490492 2.402943 4.768004 1.343226 12 H 5.605589 3.748346 1.107827 2.520840 2.212322 13 H 5.849754 3.441616 2.240209 4.465693 1.080090 14 H 4.555189 2.222666 3.439875 5.773006 2.157264 15 H 1.800280 3.496118 4.260376 3.836675 4.882022 16 H 3.845137 4.258719 3.519952 1.803802 4.517944 17 S 3.884386 1.888560 2.690906 4.832643 3.038374 18 O 4.893087 2.690176 3.698046 6.149063 3.597214 19 O 4.742637 2.677079 1.451785 3.667160 2.391319 11 12 13 14 15 11 C 0.000000 12 H 3.373090 0.000000 13 H 2.160387 2.498868 0.000000 14 H 1.084441 4.336984 2.597686 0.000000 15 H 4.557888 5.000315 5.837740 5.318704 0.000000 16 H 4.827089 3.788643 5.251019 5.769439 2.228611 17 S 2.694128 3.586759 3.989414 3.480971 4.376854 18 O 3.090928 4.513432 4.343940 3.507467 5.687542 19 O 2.863734 2.020702 3.165824 3.852691 4.629590 16 17 18 19 16 H 0.000000 17 S 4.825872 0.000000 18 O 6.241761 1.453608 0.000000 19 O 4.248100 1.695900 2.674454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142394 0.9922475 0.8769081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0273952642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 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) = -0.326963149118E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-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 -0.000612900 -0.000046037 0.001561807 2 6 -0.000064033 0.000404903 -0.000693226 3 6 0.000459730 0.000133262 -0.001002881 4 6 -0.000125299 -0.000953902 0.001519800 5 1 -0.000002118 0.000050924 -0.000051731 6 1 -0.000064385 -0.000048794 0.000216975 7 6 0.000087640 0.000576971 -0.000745053 8 6 0.000924697 0.000316786 -0.001007799 9 1 -0.000007021 -0.000100486 0.000194547 10 6 -0.000867100 0.000702449 -0.000130423 11 6 -0.000980354 0.000756724 -0.000117030 12 1 0.000089460 0.000021083 -0.000076256 13 1 -0.000184838 0.000112959 0.000021782 14 1 -0.000199169 0.000091206 0.000013120 15 1 -0.000063556 0.000012885 0.000218442 16 1 -0.000049094 -0.000160946 0.000240730 17 16 0.000078553 0.002411012 -0.000487865 18 8 -0.000655977 -0.003663046 0.000471935 19 8 0.002235764 -0.000617954 -0.000146873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663046 RMS 0.000832429 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012486416 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30204 NET REACTION COORDINATE UP TO THIS POINT = 4.53826 # 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 -1.739072 2.093387 0.264567 2 6 0 -1.084092 0.930851 0.333577 3 6 0 -1.585943 -0.359457 -0.203854 4 6 0 -2.793848 -0.556463 -0.732883 5 1 0 0.673284 1.751227 1.367918 6 1 0 -1.345775 3.025433 0.642642 7 6 0 0.311222 0.823885 0.889115 8 6 0 -0.517363 -1.453918 -0.160050 9 1 0 -3.117960 -1.503073 -1.143211 10 6 0 0.064609 -1.549562 1.225315 11 6 0 0.494937 -0.386282 1.740613 12 1 0 -0.835361 -2.420008 -0.599560 13 1 0 0.142465 -2.517206 1.698619 14 1 0 0.986800 -0.273736 2.700387 15 1 0 -2.724842 2.197438 -0.165998 16 1 0 -3.551939 0.212839 -0.795048 17 16 0 1.276309 0.475941 -0.692344 18 8 0 2.674827 0.366584 -0.309707 19 8 0 0.528578 -1.004456 -1.057969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336133 0.000000 3 C 2.501862 1.485120 0.000000 4 C 3.021451 2.504538 1.333311 0.000000 5 H 2.674682 2.198010 3.468366 4.664741 0.000000 6 H 1.079969 2.133371 3.497387 4.101093 2.495241 7 C 2.491065 1.505644 2.488797 3.765328 1.104674 8 C 3.775744 2.500394 1.530237 2.513155 3.745034 9 H 4.100939 3.498788 2.130100 1.081429 5.591938 10 C 4.177006 2.875266 2.486603 3.604381 3.359468 11 C 3.649421 2.491570 2.848110 4.118647 2.177074 12 H 4.683390 3.487244 2.228413 2.706704 4.852441 13 H 5.182109 3.906005 3.355991 4.287033 4.314006 14 H 4.355098 3.367701 3.880847 5.114742 2.444226 15 H 1.080720 2.132107 2.799328 2.812488 3.754900 16 H 2.818817 2.807064 2.131238 1.081846 4.989747 17 S 3.553074 2.613608 3.021423 4.199247 2.496933 18 O 4.774322 3.855085 4.323482 5.562149 2.955983 19 O 4.060538 2.877936 2.369965 3.368218 3.674188 6 7 8 9 10 6 H 0.000000 7 C 2.766442 0.000000 8 C 4.625490 2.641152 0.000000 9 H 5.180471 4.615666 2.780670 0.000000 10 C 4.822786 2.409792 1.505681 3.967470 0.000000 11 C 4.029089 1.491075 2.403563 4.755701 1.343106 12 H 5.608602 3.748819 1.107981 2.519242 2.213095 13 H 5.835305 3.441898 2.240671 4.442391 1.080006 14 H 4.534285 2.223035 3.440558 5.756178 2.157315 15 H 1.800362 3.495368 4.266778 3.847502 4.874095 16 H 3.852895 4.258379 3.519936 1.803860 4.501926 17 S 3.893253 1.885065 2.687927 4.840390 3.041101 18 O 4.913419 2.689410 3.677866 6.143836 3.583454 19 O 4.758706 2.679778 1.449919 3.681457 2.392863 11 12 13 14 15 11 C 0.000000 12 H 3.373743 0.000000 13 H 2.160286 2.499444 0.000000 14 H 1.084326 4.337789 2.597999 0.000000 15 H 4.547280 5.007886 5.824613 5.300864 0.000000 16 H 4.813079 3.788125 5.226867 5.749346 2.240184 17 S 2.696897 3.585286 3.995151 3.486612 4.387460 18 O 3.085861 4.491161 4.331567 3.510002 5.703429 19 O 2.866240 2.018478 3.168007 3.856055 4.651073 16 17 18 19 16 H 0.000000 17 S 4.836502 0.000000 18 O 6.247544 1.454037 0.000000 19 O 4.266328 1.698340 2.654436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168009 0.9921910 0.8763862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0616429597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 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) = -0.331332845718E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000758277 -0.000157565 0.001159468 2 6 -0.000207793 0.000388196 -0.000461505 3 6 0.000131067 0.000126942 -0.000673145 4 6 -0.000105891 -0.000725251 0.001157604 5 1 -0.000011086 0.000047108 -0.000047046 6 1 -0.000092784 -0.000048305 0.000153952 7 6 -0.000032738 0.000499497 -0.000555669 8 6 0.000582533 0.000328420 -0.000708554 9 1 0.000002203 -0.000073978 0.000146411 10 6 -0.000476343 0.000584257 -0.000208355 11 6 -0.000738391 0.000651203 -0.000107943 12 1 0.000060632 0.000023734 -0.000054570 13 1 -0.000098049 0.000077488 -0.000003002 14 1 -0.000149359 0.000073386 -0.000001008 15 1 -0.000074995 -0.000019324 0.000156734 16 1 -0.000027593 -0.000135106 0.000177215 17 16 0.000889956 0.001162000 -0.000196164 18 8 -0.000187968 -0.002724558 0.000322435 19 8 0.001294876 -0.000078143 -0.000256858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724558 RMS 0.000584981 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017215084 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30185 NET REACTION COORDINATE UP TO THIS POINT = 4.84011 # 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 -1.749723 2.092120 0.277100 2 6 0 -1.086002 0.933751 0.328822 3 6 0 -1.583334 -0.357968 -0.209618 4 6 0 -2.797052 -0.564866 -0.720963 5 1 0 0.671314 1.758009 1.360809 6 1 0 -1.360073 3.022661 0.662700 7 6 0 0.310568 0.829839 0.882478 8 6 0 -0.511734 -1.449929 -0.167651 9 1 0 -3.119602 -1.514583 -1.125402 10 6 0 0.060393 -1.542711 1.222624 11 6 0 0.487187 -0.378607 1.738843 12 1 0 -0.827853 -2.416839 -0.607009 13 1 0 0.132579 -2.509163 1.699123 14 1 0 0.969943 -0.263602 2.702813 15 1 0 -2.738905 2.194198 -0.145981 16 1 0 -3.561694 0.198571 -0.773819 17 16 0 1.280785 0.479689 -0.693025 18 8 0 2.676107 0.344051 -0.305912 19 8 0 0.537305 -1.003580 -1.061080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336046 0.000000 3 C 2.503500 1.485192 0.000000 4 C 3.025328 2.505114 1.333189 0.000000 5 H 2.673476 2.198307 3.468001 4.664663 0.000000 6 H 1.080009 2.133104 3.498490 4.104849 2.492636 7 C 2.490910 1.505901 2.488056 3.764775 1.104734 8 C 3.778430 2.501640 1.530513 2.512404 3.745218 9 H 4.105105 3.499233 2.129915 1.081467 5.591256 10 C 4.169237 2.871579 2.481285 3.591477 3.359623 11 C 3.639361 2.487039 2.843235 4.107501 2.177599 12 H 4.686386 3.488392 2.228817 2.705649 4.852748 13 H 5.170785 3.900810 3.348923 4.268470 4.314330 14 H 4.339366 3.361011 3.874324 5.099339 2.444803 15 H 1.080694 2.132195 2.802310 2.818940 3.753701 16 H 2.823686 2.808088 2.131189 1.081807 4.990675 17 S 3.567220 2.617638 3.023000 4.209589 2.494753 18 O 4.794123 3.860582 4.317979 5.563620 2.965878 19 O 4.074872 2.884476 2.374639 3.380250 3.675578 6 7 8 9 10 6 H 0.000000 7 C 2.765467 0.000000 8 C 4.627442 2.641267 0.000000 9 H 5.184576 4.614538 2.778928 0.000000 10 C 4.813923 2.409830 1.506254 3.953022 0.000000 11 C 4.017347 1.491609 2.404223 4.743760 1.343046 12 H 5.611023 3.749066 1.108099 2.516925 2.213739 13 H 5.822650 3.442023 2.240972 4.420837 1.079949 14 H 4.515591 2.223512 3.441264 5.739735 2.157396 15 H 1.800415 3.495496 4.270881 3.854770 4.865557 16 H 3.858265 4.258666 3.519553 1.803871 4.487468 17 S 3.908814 1.883119 2.685622 4.850513 3.041245 18 O 4.940031 2.691475 3.660575 6.141361 3.569069 19 O 4.773057 2.681464 1.448422 3.692997 2.394455 11 12 13 14 15 11 C 0.000000 12 H 3.374425 0.000000 13 H 2.160229 2.499839 0.000000 14 H 1.084213 4.338597 2.598291 0.000000 15 H 4.536470 5.012617 5.811319 5.283177 0.000000 16 H 4.800004 3.787094 5.205278 5.730298 2.248041 17 S 2.698231 3.583801 3.996746 3.490103 4.404170 18 O 3.081335 4.471119 4.316309 3.511789 5.724594 19 O 2.869263 2.016715 3.170063 3.860263 4.668698 16 17 18 19 16 H 0.000000 17 S 4.851305 0.000000 18 O 6.257017 1.454364 0.000000 19 O 4.281294 1.699504 2.638344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212289 0.9907537 0.8749855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0677761898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000139 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) = -0.334469078344E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719368 -0.000254477 0.000816719 2 6 -0.000254769 0.000328109 -0.000315378 3 6 -0.000075172 0.000076862 -0.000402724 4 6 -0.000101638 -0.000511394 0.000837911 5 1 -0.000012939 0.000041016 -0.000045662 6 1 -0.000089926 -0.000041896 0.000097614 7 6 -0.000053331 0.000411467 -0.000463580 8 6 0.000318842 0.000277108 -0.000463182 9 1 0.000002753 -0.000049081 0.000105513 10 6 -0.000204188 0.000472177 -0.000211509 11 6 -0.000454690 0.000538686 -0.000147449 12 1 0.000038273 0.000019560 -0.000035105 13 1 -0.000043594 0.000053693 -0.000009793 14 1 -0.000096549 0.000058879 -0.000015599 15 1 -0.000064900 -0.000042210 0.000119832 16 1 -0.000012308 -0.000102201 0.000121941 17 16 0.001214834 0.000448752 -0.000023702 18 8 0.000032191 -0.001941129 0.000383724 19 8 0.000576479 0.000216078 -0.000349571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941129 RMS 0.000428707 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022998164 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30166 NET REACTION COORDINATE UP TO THIS POINT = 5.14177 # 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 -1.762523 2.089512 0.288906 2 6 0 -1.088820 0.936367 0.324420 3 6 0 -1.582639 -0.356884 -0.213738 4 6 0 -2.801124 -0.572934 -0.709494 5 1 0 0.668690 1.765952 1.351802 6 1 0 -1.377337 3.019683 0.679808 7 6 0 0.309649 0.836396 0.874837 8 6 0 -0.507573 -1.445648 -0.174342 9 1 0 -3.121933 -1.525582 -1.108439 10 6 0 0.058498 -1.535369 1.219083 11 6 0 0.481389 -0.370090 1.735812 12 1 0 -0.821473 -2.413573 -0.613226 13 1 0 0.127624 -2.500768 1.698095 14 1 0 0.956975 -0.252429 2.702892 15 1 0 -2.755726 2.187350 -0.125722 16 1 0 -3.571554 0.185092 -0.754477 17 16 0 1.287808 0.481435 -0.693338 18 8 0 2.679032 0.322147 -0.299351 19 8 0 0.541742 -0.999740 -1.066025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335994 0.000000 3 C 2.503969 1.485250 0.000000 4 C 3.027229 2.505784 1.333101 0.000000 5 H 2.673057 2.198310 3.467827 4.664647 0.000000 6 H 1.079995 2.133014 3.498825 4.106607 2.491916 7 C 2.491488 1.506211 2.487904 3.764735 1.104753 8 C 3.779796 2.502121 1.530597 2.511652 3.745274 9 H 4.107246 3.499689 2.129735 1.081487 5.590689 10 C 4.161864 2.868143 2.476921 3.580941 3.359861 11 C 3.630195 2.482824 2.839213 4.098238 2.178353 12 H 4.687984 3.488948 2.229112 2.704855 4.852870 13 H 5.160343 3.896232 3.343104 4.253305 4.314808 14 H 4.325239 3.354944 3.868757 5.086297 2.445898 15 H 1.080714 2.132173 2.803035 2.821705 3.753303 16 H 2.826316 2.809342 2.131178 1.081752 4.991513 17 S 3.585419 2.625101 3.028574 4.222715 2.493168 18 O 4.816329 3.868212 4.316278 5.567899 2.975290 19 O 4.085212 2.888007 2.377532 3.388810 3.675739 6 7 8 9 10 6 H 0.000000 7 C 2.765990 0.000000 8 C 4.628741 2.641279 0.000000 9 H 5.186605 4.613901 2.777374 0.000000 10 C 4.806344 2.409741 1.506691 3.941142 0.000000 11 C 4.007564 1.492106 2.404903 4.733799 1.343027 12 H 5.612593 3.749143 1.108166 2.515131 2.214261 13 H 5.811815 3.442027 2.241154 4.403095 1.079919 14 H 4.499845 2.224041 3.441969 5.725789 2.157518 15 H 1.800448 3.496101 4.272615 3.858200 4.856645 16 H 3.860915 4.259413 3.519070 1.803844 4.475736 17 S 3.928260 1.882011 2.684473 4.862740 3.039088 18 O 4.968861 2.693908 3.646255 6.141654 3.552915 19 O 4.783990 2.681830 1.447410 3.701463 2.396277 11 12 13 14 15 11 C 0.000000 12 H 3.375093 0.000000 13 H 2.160176 2.500119 0.000000 14 H 1.084099 4.339362 2.598551 0.000000 15 H 4.526005 5.014728 5.798144 5.266663 0.000000 16 H 4.789166 3.786286 5.187762 5.714229 2.251654 17 S 2.697439 3.582814 3.994811 3.490328 4.425212 18 O 3.074201 4.453787 4.297478 3.508430 5.748541 19 O 2.872350 2.015517 3.172529 3.864665 4.681348 16 17 18 19 16 H 0.000000 17 S 4.868774 0.000000 18 O 6.268632 1.454683 0.000000 19 O 4.291864 1.699820 2.627391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274617 0.9883621 0.8729889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0628489326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000651 -0.000004 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 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) = -0.336749070723E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571102 -0.000277526 0.000540801 2 6 -0.000248320 0.000255807 -0.000212579 3 6 -0.000154599 0.000027114 -0.000215297 4 6 -0.000098534 -0.000345775 0.000585453 5 1 -0.000012229 0.000032629 -0.000042503 6 1 -0.000071335 -0.000032555 0.000057641 7 6 -0.000048320 0.000324474 -0.000389424 8 6 0.000159244 0.000211705 -0.000291240 9 1 0.000000397 -0.000030611 0.000073509 10 6 -0.000026123 0.000363901 -0.000185278 11 6 -0.000211402 0.000421672 -0.000177141 12 1 0.000024184 0.000014423 -0.000020938 13 1 -0.000010387 0.000036980 -0.000009980 14 1 -0.000049113 0.000045619 -0.000020510 15 1 -0.000040000 -0.000048061 0.000090870 16 1 -0.000005953 -0.000070356 0.000080680 17 16 0.001161940 0.000099515 0.000014553 18 8 0.000043668 -0.001358700 0.000498361 19 8 0.000157984 0.000329743 -0.000376977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358700 RMS 0.000325229 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027885749 at pt 48 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 = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 5.44364 # 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 -1.775707 2.086154 0.299215 2 6 0 -1.092195 0.938492 0.320464 3 6 0 -1.583446 -0.356387 -0.216223 4 6 0 -2.805762 -0.580401 -0.698699 5 1 0 0.665695 1.774564 1.341394 6 1 0 -1.394882 3.016747 0.693265 7 6 0 0.308604 0.843205 0.866474 8 6 0 -0.504585 -1.441426 -0.180048 9 1 0 -3.124978 -1.535634 -1.092720 10 6 0 0.059219 -1.527947 1.214854 11 6 0 0.478349 -0.361252 1.731472 12 1 0 -0.816058 -2.410540 -0.618087 13 1 0 0.127787 -2.492424 1.695782 14 1 0 0.949434 -0.240861 2.700306 15 1 0 -2.773079 2.178644 -0.106613 16 1 0 -3.581023 0.172971 -0.737195 17 16 0 1.296029 0.481786 -0.693640 18 8 0 2.681983 0.301210 -0.289023 19 8 0 0.542446 -0.993683 -1.072625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335952 0.000000 3 C 2.503726 1.485285 0.000000 4 C 3.027765 2.506400 1.333049 0.000000 5 H 2.672765 2.198066 3.467818 4.664639 0.000000 6 H 1.079957 2.133013 3.498679 4.107021 2.491800 7 C 2.492199 1.506467 2.488194 3.765063 1.104759 8 C 3.780114 2.501961 1.530543 2.511131 3.745255 9 H 4.107962 3.500084 2.129598 1.081490 5.590306 10 C 4.155367 2.865137 2.473638 3.573184 3.360120 11 C 3.622419 2.479291 2.836289 4.091349 2.179213 12 H 4.688562 3.489003 2.229332 2.704593 4.852860 13 H 5.151414 3.892434 3.338673 4.242061 4.315336 14 H 4.313540 3.350040 3.864579 5.076418 2.447261 15 H 1.080741 2.132075 2.802432 2.822050 3.753022 16 H 2.827292 2.810504 2.131184 1.081703 4.992019 17 S 3.604902 2.634502 3.036748 4.237093 2.491979 18 O 4.837669 3.875825 4.316436 5.573187 2.982356 19 O 4.091597 2.888952 2.378863 3.394277 3.675033 6 7 8 9 10 6 H 0.000000 7 C 2.766974 0.000000 8 C 4.629321 2.641217 0.000000 9 H 5.187209 4.613762 2.776383 0.000000 10 C 4.800073 2.409549 1.507021 3.932437 0.000000 11 C 3.999717 1.492565 2.405586 4.726435 1.343035 12 H 5.613387 3.749086 1.108185 2.514328 2.214667 13 H 5.802975 3.441928 2.241256 4.389951 1.079911 14 H 4.487319 2.224590 3.442668 5.715270 2.157693 15 H 1.800458 3.496722 4.272747 3.859028 4.848402 16 H 3.861670 4.260302 3.518688 1.803803 4.467100 17 S 3.948485 1.881380 2.684163 4.875915 3.034976 18 O 4.995984 2.694784 3.633575 6.143347 3.533604 19 O 4.791153 2.681221 1.446873 3.707305 2.398230 11 12 13 14 15 11 C 0.000000 12 H 3.375721 0.000000 13 H 2.160107 2.500307 0.000000 14 H 1.083999 4.340069 2.598790 0.000000 15 H 4.516792 5.015191 5.786409 5.252609 0.000000 16 H 4.781026 3.785993 5.174841 5.701992 2.252362 17 S 2.694528 3.582202 3.989994 3.487293 4.447648 18 O 3.062231 4.438261 4.274080 3.497378 5.771978 19 O 2.875245 2.014851 3.175255 3.868771 4.689301 16 17 18 19 16 H 0.000000 17 S 4.887014 0.000000 18 O 6.280330 1.455056 0.000000 19 O 4.298441 1.699566 2.620763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348735 0.9857115 0.8708372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0657860824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 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) = -0.338420979423E-01 A.U. after 13 cycles NFock= 12 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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 -0.000397930 -0.000231640 0.000326037 2 6 -0.000207221 0.000186354 -0.000138322 3 6 -0.000153692 -0.000002791 -0.000101805 4 6 -0.000080764 -0.000231660 0.000406186 5 1 -0.000010679 0.000023320 -0.000035554 6 1 -0.000049721 -0.000022252 0.000030917 7 6 -0.000039784 0.000243530 -0.000304227 8 6 0.000081143 0.000153465 -0.000186317 9 1 -0.000000609 -0.000018925 0.000050481 10 6 0.000072688 0.000263109 -0.000156053 11 6 -0.000059753 0.000306602 -0.000172120 12 1 0.000015867 0.000010752 -0.000012287 13 1 0.000007862 0.000024740 -0.000009618 14 1 -0.000017806 0.000033024 -0.000018136 15 1 -0.000016115 -0.000041154 0.000064400 16 1 -0.000003074 -0.000046720 0.000053293 17 16 0.000930014 -0.000039863 0.000021197 18 8 -0.000043336 -0.000939814 0.000524297 19 8 -0.000027089 0.000329922 -0.000342368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939814 RMS 0.000244063 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032108942 at pt 72 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 = 0.30229 NET REACTION COORDINATE UP TO THIS POINT = 5.74593 # 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 -1.788043 2.082774 0.307365 2 6 0 -1.095803 0.940233 0.316916 3 6 0 -1.585111 -0.356400 -0.217353 4 6 0 -2.810636 -0.587469 -0.688158 5 1 0 0.662430 1.783324 1.330592 6 1 0 -1.411021 3.014266 0.702825 7 6 0 0.307402 0.849991 0.858014 8 6 0 -0.502221 -1.437377 -0.185119 9 1 0 -3.128416 -1.544997 -1.077726 10 6 0 0.062345 -1.520827 1.209940 11 6 0 0.477708 -0.352605 1.726214 12 1 0 -0.811233 -2.407732 -0.622110 13 1 0 0.132555 -2.484595 1.692071 14 1 0 0.946558 -0.229626 2.695719 15 1 0 -2.789270 2.169738 -0.090150 16 1 0 -3.590058 0.161815 -0.721014 17 16 0 1.304358 0.481441 -0.693927 18 8 0 2.683904 0.281012 -0.275444 19 8 0 0.540615 -0.986130 -1.080508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335922 0.000000 3 C 2.503213 1.485301 0.000000 4 C 3.027699 2.506930 1.333028 0.000000 5 H 2.672355 2.197663 3.467851 4.664569 0.000000 6 H 1.079913 2.133050 3.498346 4.106854 2.491688 7 C 2.492761 1.506623 2.488653 3.765515 1.104756 8 C 3.779860 2.501481 1.530425 2.510812 3.745225 9 H 4.108016 3.500415 2.129506 1.081483 5.590011 10 C 4.150243 2.862798 2.471268 3.567626 3.360369 11 C 3.616328 2.476587 2.834199 4.086265 2.180099 12 H 4.688574 3.488785 2.229502 2.704687 4.852802 13 H 5.144606 3.889648 3.335490 4.234024 4.315851 14 H 4.304587 3.346418 3.861529 5.069042 2.448728 15 H 1.080757 2.131951 2.801348 2.821393 3.752606 16 H 2.827526 2.811501 2.131205 1.081667 4.992197 17 S 3.623506 2.644441 3.046002 4.251562 2.491115 18 O 4.856369 3.882222 4.316729 5.578043 2.987081 19 O 4.094754 2.888170 2.379139 3.397610 3.673979 6 7 8 9 10 6 H 0.000000 7 C 2.767878 0.000000 8 C 4.629416 2.641150 0.000000 9 H 5.187165 4.613881 2.775829 0.000000 10 C 4.795315 2.409292 1.507278 3.926188 0.000000 11 C 3.993801 1.492988 2.406280 4.721017 1.343059 12 H 5.613668 3.748983 1.108169 2.514206 2.214982 13 H 5.796440 3.441757 2.241305 4.380474 1.079920 14 H 4.478018 2.225141 3.443377 5.707407 2.157909 15 H 1.800446 3.497159 4.272106 3.858702 4.841716 16 H 3.861605 4.261116 3.518428 1.803764 4.460932 17 S 3.967292 1.881030 2.684116 4.889093 3.029255 18 O 5.019572 2.693739 3.621107 6.145000 3.510778 19 O 4.795032 2.680223 1.446670 3.711350 2.400166 11 12 13 14 15 11 C 0.000000 12 H 3.376321 0.000000 13 H 2.160018 2.500416 0.000000 14 H 1.083921 4.340733 2.598999 0.000000 15 H 4.509383 5.014862 5.777213 5.241605 0.000000 16 H 4.774963 3.786056 5.165686 5.692818 2.251889 17 S 2.689994 3.581648 3.982899 3.481858 4.469080 18 O 3.045555 4.423291 4.246066 3.479501 5.792862 19 O 2.878020 2.014590 3.177909 3.872593 4.693446 16 17 18 19 16 H 0.000000 17 S 4.904916 0.000000 18 O 6.290893 1.455489 0.000000 19 O 4.302263 1.698974 2.616766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427854 0.9833201 0.8688350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0863806497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000448 0.000019 0.000332 Rot= 1.000000 0.000038 -0.000149 -0.000172 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) = -0.339612029592E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241585 -0.000157584 0.000160536 2 6 -0.000148797 0.000123058 -0.000086560 3 6 -0.000126436 -0.000017452 -0.000042724 4 6 -0.000049129 -0.000151909 0.000286168 5 1 -0.000008673 0.000014219 -0.000025497 6 1 -0.000030710 -0.000013103 0.000012831 7 6 -0.000029606 0.000164997 -0.000207887 8 6 0.000045887 0.000106253 -0.000123187 9 1 0.000000154 -0.000011028 0.000034949 10 6 0.000100339 0.000171765 -0.000123760 11 6 0.000003776 0.000196528 -0.000134973 12 1 0.000010968 0.000008440 -0.000007910 13 1 0.000013833 0.000016008 -0.000009529 14 1 -0.000003504 0.000021021 -0.000013517 15 1 -0.000000264 -0.000029030 0.000039638 16 1 0.000000654 -0.000031584 0.000036186 17 16 0.000673419 -0.000068802 0.000044328 18 8 -0.000133948 -0.000616785 0.000424618 19 8 -0.000076378 0.000274988 -0.000263710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673419 RMS 0.000172211 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038819672 at pt 96 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 6.04861 # 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 -1.798755 2.079897 0.312379 2 6 0 -1.099348 0.941711 0.313521 3 6 0 -1.587209 -0.356858 -0.217382 4 6 0 -2.815824 -0.594655 -0.676643 5 1 0 0.658764 1.791663 1.320622 6 1 0 -1.424870 3.012652 0.707726 7 6 0 0.305969 0.856447 0.850140 8 6 0 -0.500029 -1.433464 -0.190152 9 1 0 -3.132341 -1.554362 -1.061826 10 6 0 0.067181 -1.514408 1.204215 11 6 0 0.478443 -0.344723 1.720548 12 1 0 -0.806510 -2.404936 -0.626346 13 1 0 0.140619 -2.477789 1.686679 14 1 0 0.946345 -0.219582 2.690165 15 1 0 -2.803168 2.161649 -0.078155 16 1 0 -3.599158 0.150730 -0.703799 17 16 0 1.312356 0.481112 -0.693863 18 8 0 2.684616 0.261236 -0.259901 19 8 0 0.537337 -0.977283 -1.089349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335904 0.000000 3 C 2.502633 1.485311 0.000000 4 C 3.027511 2.507416 1.333027 0.000000 5 H 2.671896 2.197186 3.467852 4.664369 0.000000 6 H 1.079870 2.133110 3.497967 4.106567 2.491583 7 C 2.493166 1.506700 2.489144 3.765947 1.104738 8 C 3.779277 2.500865 1.530289 2.510614 3.745221 9 H 4.107887 3.500718 2.129444 1.081474 5.589671 10 C 4.146821 2.861232 2.469387 3.563045 3.360599 11 C 3.612113 2.474685 2.832427 4.081812 2.180964 12 H 4.688228 3.488431 2.229656 2.704994 4.852747 13 H 5.140270 3.887938 3.333045 4.227534 4.316329 14 H 4.298493 3.343934 3.858960 5.062607 2.450195 15 H 1.080762 2.131822 2.800146 2.820561 3.752125 16 H 2.827676 2.812408 2.131240 1.081642 4.992077 17 S 3.639731 2.653919 3.055602 4.266080 2.490557 18 O 4.871924 3.887189 4.316519 5.582210 2.990709 19 O 4.094938 2.886056 2.378855 3.400062 3.672842 6 7 8 9 10 6 H 0.000000 7 C 2.768629 0.000000 8 C 4.629197 2.641123 0.000000 9 H 5.186944 4.614064 2.775518 0.000000 10 C 4.792389 2.409012 1.507494 3.920903 0.000000 11 C 3.990035 1.493374 2.406977 4.716206 1.343093 12 H 5.613589 3.748898 1.108131 2.514480 2.215249 13 H 5.792586 3.441550 2.241326 4.372558 1.079939 14 H 4.472142 2.225670 3.444087 5.700417 2.158137 15 H 1.800422 3.497430 4.271046 3.858070 4.837022 16 H 3.861414 4.261781 3.518253 1.803730 4.455922 17 S 3.983158 1.880861 2.684039 4.902437 3.022459 18 O 5.039292 2.691548 3.608162 6.146257 3.485328 19 O 4.795760 2.679126 1.446645 3.714878 2.402079 11 12 13 14 15 11 C 0.000000 12 H 3.376906 0.000000 13 H 2.159917 2.500490 0.000000 14 H 1.083858 4.341373 2.599169 0.000000 15 H 4.504022 5.014067 5.771041 5.233804 0.000000 16 H 4.769671 3.786332 5.158433 5.684867 2.251405 17 S 2.684547 3.580981 3.974298 3.475137 4.487855 18 O 3.025981 4.408029 4.214659 3.457696 5.810368 19 O 2.880819 2.014569 3.180446 3.876354 4.694080 16 17 18 19 16 H 0.000000 17 S 4.922623 0.000000 18 O 6.300402 1.455942 0.000000 19 O 4.304840 1.698228 2.613947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508132 0.9813756 0.8670536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244262144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000348 0.000006 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 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) = -0.340376302137E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110948 -0.000081097 0.000035640 2 6 -0.000086105 0.000064859 -0.000051964 3 6 -0.000105270 -0.000025725 -0.000020585 4 6 -0.000006544 -0.000087293 0.000204817 5 1 -0.000006029 0.000005977 -0.000014147 6 1 -0.000015183 -0.000006061 0.000000467 7 6 -0.000016161 0.000087367 -0.000111422 8 6 0.000024683 0.000067205 -0.000081864 9 1 0.000002203 -0.000004111 0.000024578 10 6 0.000074958 0.000089508 -0.000085018 11 6 0.000010526 0.000092835 -0.000081106 12 1 0.000007402 0.000006878 -0.000006051 13 1 0.000010932 0.000009622 -0.000008746 14 1 -0.000000007 0.000009841 -0.000008077 15 1 0.000008017 -0.000015967 0.000017627 16 1 0.000007190 -0.000022264 0.000025398 17 16 0.000444413 -0.000050541 0.000076917 18 8 -0.000186174 -0.000335101 0.000242366 19 8 -0.000057904 0.000194069 -0.000158830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444413 RMS 0.000106462 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056349261 at pt 145 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 = 0.30260 NET REACTION COORDINATE UP TO THIS POINT = 6.35120 # 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 -1.805953 2.078401 0.310959 2 6 0 -1.102266 0.942878 0.309695 3 6 0 -1.589669 -0.357917 -0.216209 4 6 0 -2.822220 -0.602749 -0.661066 5 1 0 0.654345 1.798115 1.313900 6 1 0 -1.434112 3.012851 0.704117 7 6 0 0.304162 0.861610 0.844117 8 6 0 -0.497812 -1.429752 -0.196162 9 1 0 -3.138120 -1.564721 -1.041044 10 6 0 0.072580 -1.509909 1.197156 11 6 0 0.479160 -0.339226 1.715044 12 1 0 -0.801523 -2.401779 -0.632929 13 1 0 0.149987 -2.473524 1.678565 14 1 0 0.946292 -0.213077 2.684848 15 1 0 -2.812143 2.156026 -0.075808 16 1 0 -3.609628 0.138555 -0.680669 17 16 0 1.319760 0.481748 -0.692685 18 8 0 2.684484 0.242941 -0.243925 19 8 0 0.533556 -0.966829 -1.098860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335886 0.000000 3 C 2.502065 1.485330 0.000000 4 C 3.027573 2.507904 1.333050 0.000000 5 H 2.671613 2.196711 3.467752 4.663812 0.000000 6 H 1.079831 2.133185 3.497610 4.106475 2.491801 7 C 2.493476 1.506735 2.489605 3.766190 1.104701 8 C 3.778299 2.500126 1.530158 2.510566 3.745247 9 H 4.107910 3.501036 2.129420 1.081465 5.589026 10 C 4.146107 2.860772 2.467339 3.557499 3.360818 11 C 3.610833 2.473803 2.830219 4.076083 2.181704 12 H 4.687411 3.487939 2.229844 2.705646 4.852711 13 H 5.139657 3.887640 3.330521 4.219916 4.316742 14 H 4.296635 3.342779 3.855932 5.054569 2.451454 15 H 1.080755 2.131670 2.798939 2.820189 3.751790 16 H 2.828352 2.813294 2.131300 1.081632 4.991384 17 S 3.650573 2.661506 3.065427 4.281720 2.490378 18 O 4.882708 3.890486 4.316270 5.586859 2.994470 19 O 4.090760 2.882173 2.378641 3.403740 3.671636 6 7 8 9 10 6 H 0.000000 7 C 2.769302 0.000000 8 C 4.628594 2.641152 0.000000 9 H 5.186848 4.614133 2.775476 0.000000 10 C 4.792553 2.408811 1.507683 3.914223 0.000000 11 C 3.989863 1.493702 2.407577 4.709838 1.343135 12 H 5.613028 3.748855 1.108080 2.515336 2.215559 13 H 5.793033 3.441394 2.241363 4.362780 1.079954 14 H 4.471715 2.226112 3.444700 5.691365 2.158326 15 H 1.800390 3.497589 4.269474 3.857706 4.835405 16 H 3.861617 4.262104 3.518200 1.803701 4.449980 17 S 3.992661 1.880823 2.684015 4.917528 3.015569 18 O 5.053120 2.689335 3.595441 6.148639 3.459948 19 O 4.791690 2.677866 1.446679 3.720487 2.403981 11 12 13 14 15 11 C 0.000000 12 H 3.377461 0.000000 13 H 2.159841 2.500704 0.000000 14 H 1.083811 4.341994 2.599294 0.000000 15 H 4.501789 5.012640 5.769295 5.230650 0.000000 16 H 4.762972 3.786955 5.150111 5.675100 2.252116 17 S 2.679136 3.580243 3.965455 3.468428 4.500706 18 O 3.006649 4.392962 4.183161 3.436128 5.822462 19 O 2.883556 2.014599 3.182978 3.880069 4.689622 16 17 18 19 16 H 0.000000 17 S 4.941335 0.000000 18 O 6.310110 1.456327 0.000000 19 O 4.308449 1.697489 2.611695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586173 0.9800112 0.8654256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734611721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 -0.000152 -0.000142 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) = -0.340755362005E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015953 -0.000009381 -0.000040923 2 6 -0.000028203 0.000005641 -0.000028965 3 6 -0.000121026 -0.000035527 -0.000029827 4 6 0.000065815 -0.000020549 0.000145011 5 1 -0.000002553 -0.000000233 -0.000003645 6 1 -0.000003550 -0.000001606 -0.000006529 7 6 0.000000145 0.000017967 -0.000030432 8 6 0.000001279 0.000035540 -0.000050944 9 1 0.000007416 0.000004466 0.000017489 10 6 0.000026979 0.000023812 -0.000041015 11 6 -0.000004334 0.000004162 -0.000028737 12 1 0.000003334 0.000006114 -0.000004534 13 1 0.000004052 0.000005035 -0.000006490 14 1 -0.000000585 0.000000594 -0.000002581 15 1 0.000006577 -0.000003281 -0.000000035 16 1 0.000021704 -0.000018238 0.000017851 17 16 0.000238610 -0.000028888 0.000089405 18 8 -0.000183672 -0.000085871 0.000052621 19 8 -0.000016035 0.000100242 -0.000047722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238610 RMS 0.000056075 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 = 0.000000048 at pt 41 Maximum DWI gradient std dev = 0.123994174 at pt 295 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 = 0.29889 NET REACTION COORDINATE UP TO THIS POINT = 6.65009 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000720 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 -1.728234 2.088723 0.192889 2 6 0 -1.104523 0.915506 0.378347 3 6 0 -1.612678 -0.375423 -0.159714 4 6 0 -2.782376 -0.510516 -0.800032 5 1 0 0.564897 1.767981 1.520331 6 1 0 -1.368031 3.023601 0.594409 7 6 0 0.142791 0.825527 1.165936 8 6 0 -0.750215 -1.560512 0.090897 9 1 0 -3.140855 -1.451930 -1.191726 10 6 0 0.066019 -1.598505 1.202619 11 6 0 0.519987 -0.368012 1.748380 12 1 0 -0.951287 -2.455933 -0.499301 13 1 0 0.476214 -2.534068 1.571199 14 1 0 1.263832 -0.386946 2.547788 15 1 0 -2.647530 2.196289 -0.362556 16 1 0 -3.465460 0.308483 -0.976325 17 16 0 1.350639 0.372494 -0.776970 18 8 0 2.708252 0.491004 -0.349882 19 8 0 0.614601 -0.827485 -1.164313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341585 0.000000 3 C 2.491927 1.488028 0.000000 4 C 2.975425 2.497460 1.340318 0.000000 5 H 2.668975 2.194950 3.486913 4.666891 0.000000 6 H 1.079334 2.135459 3.490261 4.053989 2.483973 7 C 2.458296 1.477898 2.506251 3.769170 1.091783 8 C 3.779397 2.517702 1.486971 2.454776 3.853786 9 H 4.055721 3.495215 2.135238 1.080828 5.608535 10 C 4.223097 2.893068 2.483929 3.647970 3.418048 11 C 3.675541 2.482628 2.861667 4.173765 2.148601 12 H 4.662261 3.487169 2.209362 2.688489 4.921299 13 H 5.303728 3.977585 3.466883 4.509536 4.303263 14 H 4.541690 3.465827 3.950317 5.253091 2.487547 15 H 1.079441 2.137806 2.779527 2.745244 3.748119 16 H 2.748503 2.788841 2.137144 1.080945 4.960565 17 S 3.655890 2.767208 3.117953 4.226353 2.800423 18 O 4.746548 3.904840 4.411042 5.599346 3.118067 19 O 3.979340 2.893649 2.484824 3.431126 3.734465 6 7 8 9 10 6 H 0.000000 7 C 2.727775 0.000000 8 C 4.652883 2.765203 0.000000 9 H 5.134546 4.639795 2.715156 0.000000 10 C 4.877529 2.425525 1.379712 4.004798 0.000000 11 C 4.049605 1.380599 2.404728 4.818803 1.420583 12 H 5.603140 3.839010 1.091120 2.506329 2.160237 13 H 5.936585 3.400336 2.154816 4.678458 1.085997 14 H 4.730140 2.153216 3.386732 5.875322 2.170740 15 H 1.799263 3.464270 4.233082 3.773644 4.920730 16 H 3.773365 4.228012 3.464774 1.803003 4.566809 17 S 4.037353 2.332171 2.983839 4.865600 3.074713 18 O 4.890994 2.998533 4.045244 6.220590 3.709138 19 O 4.674912 2.895706 1.993891 3.807115 2.549075 11 12 13 14 15 11 C 0.000000 12 H 3.402372 0.000000 13 H 2.173731 2.516116 0.000000 14 H 1.092116 4.297931 2.486805 0.000000 15 H 4.589646 4.953697 5.989446 5.517423 0.000000 16 H 4.874982 3.767043 5.486964 5.938787 2.146983 17 S 2.759660 3.657317 3.837528 3.411496 4.413992 18 O 3.151050 4.700956 4.221801 3.354645 5.620726 19 O 2.950229 2.355013 3.227167 3.794110 4.519682 16 17 18 19 16 H 0.000000 17 S 4.820648 0.000000 18 O 6.208097 1.428132 0.000000 19 O 4.239417 1.460047 2.604820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525784 0.9380330 0.8570328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4253978754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= 0.008345 0.000051 -0.007840 Rot= 0.999999 -0.000733 0.000756 0.000747 Ang= -0.15 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) = 0.612902226237E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-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 0.000118440 -0.000098698 -0.000177813 2 6 -0.000152522 -0.000157675 0.000252594 3 6 -0.000303497 -0.000329607 0.000431808 4 6 0.000075756 0.000221988 -0.000191181 5 1 -0.000124026 0.000025514 0.000151071 6 1 -0.000008367 -0.000008773 0.000008156 7 6 -0.001674284 0.000451231 0.002338596 8 6 -0.002898454 -0.001173716 0.002451628 9 1 -0.000029640 0.000016956 0.000031634 10 6 -0.000153390 -0.000290313 0.000259830 11 6 0.000102207 0.000075269 0.000273818 12 1 -0.000297019 -0.000126571 0.000243901 13 1 0.000105275 0.000078072 -0.000091975 14 1 0.000062384 -0.000025099 -0.000133591 15 1 0.000044642 -0.000000362 -0.000072865 16 1 0.000074702 0.000031670 -0.000117094 17 16 0.002361655 -0.000230116 -0.002266011 18 8 0.000279948 0.000505239 -0.000138738 19 8 0.002416191 0.001034992 -0.003253770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253770 RMS 0.000973980 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 = 0.000006177 at pt 23 Maximum DWI gradient std dev = 0.044655829 at pt 20 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.30311 # 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 -1.727564 2.088175 0.191495 2 6 0 -1.105787 0.914244 0.380215 3 6 0 -1.614405 -0.377156 -0.156606 4 6 0 -2.782281 -0.508980 -0.801631 5 1 0 0.556264 1.770067 1.530998 6 1 0 -1.368519 3.022968 0.594388 7 6 0 0.132001 0.826320 1.182712 8 6 0 -0.768536 -1.568810 0.109731 9 1 0 -3.143355 -1.450686 -1.190219 10 6 0 0.063229 -1.601018 1.201900 11 6 0 0.520293 -0.364688 1.749642 12 1 0 -0.970561 -2.462601 -0.482118 13 1 0 0.487136 -2.532604 1.565968 14 1 0 1.272545 -0.389286 2.540891 15 1 0 -2.644100 2.196303 -0.368627 16 1 0 -3.460448 0.312131 -0.985642 17 16 0 1.355996 0.371026 -0.783154 18 8 0 2.709937 0.493648 -0.350473 19 8 0 0.627761 -0.820593 -1.180087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341767 0.000000 3 C 2.492356 1.488147 0.000000 4 C 2.973877 2.496589 1.340660 0.000000 5 H 2.666708 2.195256 3.488607 4.667023 0.000000 6 H 1.079385 2.135794 3.490744 4.052438 2.480279 7 C 2.456171 1.477786 2.508398 3.770104 1.091770 8 C 3.781529 2.520407 1.485418 2.451324 3.863055 9 H 4.054274 3.494401 2.135067 1.080826 5.609408 10 C 4.223506 2.892803 2.481498 3.647411 3.422807 11 C 3.673857 2.480954 2.861970 4.175741 2.146225 12 H 4.662229 3.487834 2.206711 2.683478 4.929433 13 H 5.305250 3.977961 3.468384 4.515492 4.303369 14 H 4.545122 3.467590 3.951091 5.256273 2.489126 15 H 1.079568 2.137954 2.779913 2.743199 3.746009 16 H 2.746429 2.787926 2.137824 1.080738 4.959136 17 S 3.661541 2.776488 3.126598 4.230849 2.819962 18 O 4.746332 3.907756 4.415406 5.601184 3.131691 19 O 3.986192 2.906783 2.504287 3.445100 3.750549 6 7 8 9 10 6 H 0.000000 7 C 2.724508 0.000000 8 C 4.656102 2.774689 0.000000 9 H 5.133073 4.641499 2.709906 0.000000 10 C 4.878546 2.428388 1.373209 4.003375 0.000000 11 C 4.047028 1.375020 2.408380 4.821254 1.427389 12 H 5.604347 3.847636 1.090854 2.499283 2.155682 13 H 5.937322 3.399320 2.150869 4.684825 1.086322 14 H 4.733663 2.150161 3.386418 5.877749 2.173393 15 H 1.799412 3.462693 4.233514 3.771577 4.920958 16 H 3.771114 4.227510 3.461816 1.802754 4.567469 17 S 4.043933 2.360102 3.012282 4.871190 3.082311 18 O 4.891219 3.017794 4.070048 6.224679 3.715178 19 O 4.680475 2.922485 2.042818 3.823406 2.569362 11 12 13 14 15 11 C 0.000000 12 H 3.406558 0.000000 13 H 2.175935 2.514843 0.000000 14 H 1.092046 4.297528 2.482167 0.000000 15 H 4.589022 4.951666 5.992484 5.521837 0.000000 16 H 4.877106 3.761943 5.494238 5.943875 2.144116 17 S 2.766718 3.678713 3.834626 3.410911 4.416360 18 O 3.153056 4.722584 4.215659 3.347485 5.618281 19 O 2.966935 2.395408 3.239069 3.800980 4.523848 16 17 18 19 16 H 0.000000 17 S 4.821058 0.000000 18 O 6.205646 1.426677 0.000000 19 O 4.246684 1.451840 2.598258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453811 0.9332822 0.8547403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0310714699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000028 -0.000018 0.000015 Rot= 1.000000 0.000031 -0.000009 0.000017 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) = 0.534935041037E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171950 -0.000154241 -0.000349165 2 6 -0.000331672 -0.000295199 0.000542749 3 6 -0.000552490 -0.000471999 0.000813187 4 6 0.000063513 0.000391584 -0.000384080 5 1 -0.000202834 0.000041366 0.000249004 6 1 -0.000011322 -0.000014982 0.000001014 7 6 -0.002615711 0.000399486 0.003766180 8 6 -0.004339332 -0.001795443 0.004087396 9 1 -0.000052727 0.000031325 0.000034916 10 6 -0.000383441 -0.000432286 0.000222232 11 6 0.000088237 0.000313546 0.000362270 12 1 -0.000452845 -0.000182711 0.000384527 13 1 0.000176746 0.000072825 -0.000118323 14 1 0.000130920 -0.000039635 -0.000163140 15 1 0.000081076 0.000000264 -0.000127036 16 1 0.000121854 0.000061376 -0.000195204 17 16 0.003677561 -0.000597868 -0.003842225 18 8 0.000546878 0.000877963 -0.000170781 19 8 0.003883639 0.001794629 -0.005113520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005113520 RMS 0.001553686 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 = 0.000004739 at pt 14 Maximum DWI gradient std dev = 0.026185872 at pt 25 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 = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.60620 # 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 -1.726868 2.087560 0.189852 2 6 0 -1.107512 0.912824 0.382774 3 6 0 -1.616768 -0.378988 -0.152818 4 6 0 -2.782239 -0.507249 -0.803508 5 1 0 0.546052 1.771875 1.543501 6 1 0 -1.368969 3.022290 0.594033 7 6 0 0.121040 0.827010 1.199233 8 6 0 -0.786440 -1.576507 0.128081 9 1 0 -3.146133 -1.449129 -1.189029 10 6 0 0.060820 -1.603249 1.201812 11 6 0 0.520622 -0.362073 1.751093 12 1 0 -0.992050 -2.470074 -0.462609 13 1 0 0.496878 -2.531352 1.561318 14 1 0 1.280615 -0.391372 2.534662 15 1 0 -2.640152 2.196358 -0.375624 16 1 0 -3.454851 0.316247 -0.996006 17 16 0 1.361773 0.369804 -0.789580 18 8 0 2.711959 0.496615 -0.350913 19 8 0 0.640396 -0.814454 -1.196398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341949 0.000000 3 C 2.492670 1.488280 0.000000 4 C 2.972139 2.495713 1.340959 0.000000 5 H 2.664243 2.195343 3.490200 4.666945 0.000000 6 H 1.079432 2.136081 3.491115 4.050691 2.476355 7 C 2.454099 1.477603 2.510468 3.770974 1.091753 8 C 3.783333 2.522840 1.484049 2.448342 3.871771 9 H 4.052628 3.493617 2.134922 1.080825 5.610153 10 C 4.223975 2.892480 2.479544 3.647671 3.426902 11 C 3.672791 2.479613 2.862446 4.178032 2.144172 12 H 4.662370 3.488839 2.204288 2.678370 4.938053 13 H 5.306629 3.978112 3.469644 4.521283 4.303544 14 H 4.548427 3.469106 3.951902 5.259618 2.490304 15 H 1.079670 2.138133 2.780173 2.740942 3.743678 16 H 2.744036 2.786923 2.138427 1.080560 4.957336 17 S 3.667380 2.786871 3.136537 4.235829 2.841561 18 O 4.746232 3.911507 4.420837 5.603463 3.147419 19 O 3.993409 2.921036 2.524575 3.458781 3.768958 6 7 8 9 10 6 H 0.000000 7 C 2.721333 0.000000 8 C 4.658904 2.783483 0.000000 9 H 5.131394 4.643169 2.705393 0.000000 10 C 4.879478 2.431006 1.368014 4.003051 0.000000 11 C 4.045153 1.370450 2.411935 4.824013 1.433054 12 H 5.605767 3.856352 1.090712 2.492005 2.151794 13 H 5.938010 3.398669 2.147744 4.691178 1.086631 14 H 4.737027 2.147658 3.386575 5.880546 2.175554 15 H 1.799529 3.461137 4.233730 3.769246 4.921439 16 H 3.768527 4.226932 3.459264 1.802530 4.568896 17 S 4.050558 2.388269 3.040567 4.877427 3.090479 18 O 4.891414 3.037264 4.094639 6.229414 3.721415 19 O 4.686555 2.950115 2.090653 3.839358 2.590274 11 12 13 14 15 11 C 0.000000 12 H 3.410619 0.000000 13 H 2.177693 2.513353 0.000000 14 H 1.091983 4.297632 2.478135 0.000000 15 H 4.589007 4.949686 5.995326 5.526167 0.000000 16 H 4.879658 3.756792 5.501354 5.949032 2.140893 17 S 2.774563 3.703012 3.832945 3.411239 4.418491 18 O 3.155588 4.746936 4.210914 3.341229 5.615588 19 O 2.984409 2.438114 3.251666 3.809158 4.527765 16 17 18 19 16 H 0.000000 17 S 4.821344 0.000000 18 O 6.203082 1.425311 0.000000 19 O 4.253198 1.445114 2.593284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378756 0.9282423 0.8522904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6149931610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 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) = 0.430608853782E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-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 0.000207132 -0.000199621 -0.000503621 2 6 -0.000549776 -0.000404117 0.000858821 3 6 -0.000835556 -0.000564282 0.001172505 4 6 0.000039933 0.000528126 -0.000551679 5 1 -0.000275243 0.000042120 0.000335633 6 1 -0.000011402 -0.000018592 -0.000011432 7 6 -0.003121548 0.000331980 0.004450906 8 6 -0.004967555 -0.001981010 0.004835268 9 1 -0.000069341 0.000045536 0.000028201 10 6 -0.000433188 -0.000465015 0.000315160 11 6 0.000102139 0.000308585 0.000460388 12 1 -0.000567366 -0.000213643 0.000506152 13 1 0.000186920 0.000064537 -0.000117440 14 1 0.000151523 -0.000041699 -0.000161911 15 1 0.000110338 0.000000589 -0.000173578 16 1 0.000157952 0.000085681 -0.000255649 17 16 0.004607598 -0.000636191 -0.004798371 18 8 0.000799622 0.001178996 -0.000135686 19 8 0.004467820 0.001938018 -0.006253667 ------------------------------------------------------------------- Cartesian Forces: Max 0.006253667 RMS 0.001861808 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 = 0.000003329 at pt 67 Maximum DWI gradient std dev = 0.014762098 at pt 24 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.90933 # 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 -1.726133 2.086872 0.187897 2 6 0 -1.109795 0.911225 0.386142 3 6 0 -1.619851 -0.380900 -0.148266 4 6 0 -2.782259 -0.505297 -0.805705 5 1 0 0.534238 1.773327 1.557855 6 1 0 -1.369307 3.021603 0.593128 7 6 0 0.109982 0.827484 1.215437 8 6 0 -0.803745 -1.583498 0.145923 9 1 0 -3.149127 -1.447176 -1.188390 10 6 0 0.058774 -1.605205 1.202325 11 6 0 0.520991 -0.360144 1.752748 12 1 0 -1.015441 -2.478126 -0.440889 13 1 0 0.505245 -2.530373 1.557400 14 1 0 1.287948 -0.393198 2.529256 15 1 0 -2.635654 2.196413 -0.383627 16 1 0 -3.448662 0.320862 -1.007397 17 16 0 1.367957 0.368778 -0.796260 18 8 0 2.714326 0.499955 -0.351186 19 8 0 0.652460 -0.809054 -1.213213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342133 0.000000 3 C 2.492830 1.488400 0.000000 4 C 2.970183 2.494829 1.341229 0.000000 5 H 2.661649 2.195217 3.491654 4.666658 0.000000 6 H 1.079472 2.136326 3.491342 4.048728 2.472322 7 C 2.452186 1.477362 2.512409 3.771787 1.091725 8 C 3.784729 2.524879 1.482840 2.445941 3.879694 9 H 4.050750 3.492861 2.134827 1.080822 5.610765 10 C 4.224499 2.892080 2.478063 3.648760 3.430299 11 C 3.672359 2.478600 2.863126 4.180695 2.142395 12 H 4.662581 3.490069 2.202112 2.673348 4.946852 13 H 5.307876 3.978040 3.470672 4.526907 4.303798 14 H 4.551637 3.470393 3.952792 5.263185 2.491090 15 H 1.079753 2.138340 2.780251 2.738409 3.741199 16 H 2.741281 2.785817 2.138955 1.080422 4.955166 17 S 3.673392 2.798496 3.147842 4.241273 2.865258 18 O 4.746219 3.916209 4.427434 5.606208 3.165233 19 O 4.000900 2.936467 2.545746 3.472121 3.789655 6 7 8 9 10 6 H 0.000000 7 C 2.718405 0.000000 8 C 4.661202 2.791342 0.000000 9 H 5.129479 4.644810 2.701812 0.000000 10 C 4.880358 2.433264 1.363963 4.003887 0.000000 11 C 4.044028 1.366782 2.415245 4.827183 1.437633 12 H 5.607266 3.864848 1.090653 2.484800 2.148506 13 H 5.938705 3.398291 2.145297 4.697565 1.086900 14 H 4.740302 2.145644 3.387074 5.883824 2.177287 15 H 1.799618 3.459695 4.233679 3.766569 4.922142 16 H 3.765555 4.226299 3.457212 1.802342 4.571073 17 S 4.057153 2.416575 3.068450 4.884210 3.099179 18 O 4.891472 3.056826 4.118825 6.234767 3.727875 19 O 4.693010 2.978402 2.137182 3.854852 2.611731 11 12 13 14 15 11 C 0.000000 12 H 3.414457 0.000000 13 H 2.179060 2.511648 0.000000 14 H 1.091915 4.298172 2.474802 0.000000 15 H 4.589607 4.947695 5.997945 5.530427 0.000000 16 H 4.882655 3.751777 5.508277 5.954265 2.137233 17 S 2.783185 3.729845 3.832632 3.412634 4.420341 18 O 3.158643 4.773697 4.207806 3.336049 5.612603 19 O 3.002620 2.482777 3.265105 3.818750 4.531306 16 17 18 19 16 H 0.000000 17 S 4.821483 0.000000 18 O 6.200412 1.424082 0.000000 19 O 4.258905 1.439817 2.589959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301153 0.9229244 0.8497002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1791344425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 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) = 0.313829560412E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229576 -0.000233449 -0.000627516 2 6 -0.000759329 -0.000478262 0.001146642 3 6 -0.001090063 -0.000605572 0.001460631 4 6 0.000020050 0.000624296 -0.000681766 5 1 -0.000325560 0.000034517 0.000394527 6 1 -0.000008064 -0.000019414 -0.000028513 7 6 -0.003308962 0.000212978 0.004654302 8 6 -0.005052917 -0.001919591 0.005062225 9 1 -0.000077077 0.000058401 0.000012070 10 6 -0.000428118 -0.000443564 0.000413015 11 6 0.000107662 0.000233421 0.000524806 12 1 -0.000628739 -0.000219493 0.000588047 13 1 0.000170020 0.000051329 -0.000102382 14 1 0.000150324 -0.000038431 -0.000144758 15 1 0.000131578 -0.000000771 -0.000206054 16 1 0.000182833 0.000099954 -0.000291453 17 16 0.005138752 -0.000617564 -0.005312426 18 8 0.000976767 0.001394292 -0.000080730 19 8 0.004571267 0.001866922 -0.006780668 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780668 RMS 0.001987543 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 = 0.000002197 at pt 45 Maximum DWI gradient std dev = 0.010088889 at pt 47 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.21247 # 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 -1.725351 2.086116 0.185643 2 6 0 -1.112649 0.909464 0.390310 3 6 0 -1.623625 -0.382864 -0.142986 4 6 0 -2.782318 -0.503154 -0.808209 5 1 0 0.521125 1.774383 1.573694 6 1 0 -1.369446 3.020946 0.591541 7 6 0 0.098917 0.827667 1.231267 8 6 0 -0.820384 -1.589790 0.163304 9 1 0 -3.152180 -1.444826 -1.188492 10 6 0 0.056990 -1.606935 1.203340 11 6 0 0.521375 -0.358790 1.754566 12 1 0 -1.040146 -2.486448 -0.417410 13 1 0 0.512302 -2.529676 1.554198 14 1 0 1.294596 -0.394802 2.524607 15 1 0 -2.630675 2.196419 -0.392487 16 1 0 -3.441970 0.325867 -1.019557 17 16 0 1.374485 0.367862 -0.803179 18 8 0 2.716965 0.503651 -0.351313 19 8 0 0.664023 -0.804206 -1.230370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342313 0.000000 3 C 2.492831 1.488493 0.000000 4 C 2.968037 2.493939 1.341477 0.000000 5 H 2.659045 2.194927 3.492944 4.666195 0.000000 6 H 1.079504 2.136539 3.491427 4.046578 2.468361 7 C 2.450506 1.477089 2.514181 3.772540 1.091691 8 C 3.785730 2.526503 1.481783 2.444136 3.886710 9 H 4.048659 3.492132 2.134790 1.080814 5.611253 10 C 4.225053 2.891597 2.476976 3.650524 3.433059 11 C 3.672447 2.477842 2.863968 4.183664 2.140828 12 H 4.662781 3.491401 2.200187 2.668584 4.955476 13 H 5.309009 3.977787 3.471516 4.532360 4.304113 14 H 4.554755 3.471479 3.953759 5.266938 2.491558 15 H 1.079820 2.138557 2.780126 2.735601 3.738693 16 H 2.738205 2.784609 2.139406 1.080317 4.952704 17 S 3.679559 2.811332 3.160397 4.247082 2.890683 18 O 4.746229 3.921815 4.435091 5.609324 3.184670 19 O 4.008512 2.952936 2.567736 3.485128 3.812127 6 7 8 9 10 6 H 0.000000 7 C 2.715845 0.000000 8 C 4.663019 2.798171 0.000000 9 H 5.127356 4.646406 2.699193 0.000000 10 C 4.881219 2.435123 1.360792 4.005735 0.000000 11 C 4.043570 1.363816 2.418222 4.830743 1.441308 12 H 5.608726 3.872849 1.090651 2.477949 2.145712 13 H 5.939453 3.398077 2.143368 4.704007 1.087135 14 H 4.743544 2.144017 3.387756 5.887570 2.178688 15 H 1.799682 3.458429 4.233371 3.763543 4.922977 16 H 3.762240 4.225624 3.455664 1.802185 4.573807 17 S 4.063651 2.444885 3.095794 4.891320 3.108333 18 O 4.891269 3.076316 4.142483 6.240537 3.734566 19 O 4.699590 3.006993 2.182414 3.869826 2.633592 11 12 13 14 15 11 C 0.000000 12 H 3.418005 0.000000 13 H 2.180132 2.509822 0.000000 14 H 1.091847 4.299008 2.472117 0.000000 15 H 4.590681 4.945669 6.000322 5.534584 0.000000 16 H 4.885962 3.747059 5.514945 5.959490 2.133162 17 S 2.792469 3.758504 3.833577 3.414996 4.421945 18 O 3.162143 4.802181 4.206255 3.331856 5.609314 19 O 3.021355 2.528840 3.279342 3.829502 4.534405 16 17 18 19 16 H 0.000000 17 S 4.821497 0.000000 18 O 6.197632 1.422980 0.000000 19 O 4.263882 1.435616 2.588011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222144 0.9173896 0.8470054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7302243990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 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) = 0.193462544962E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245156 -0.000255905 -0.000714238 2 6 -0.000936268 -0.000519368 0.001376867 3 6 -0.001290410 -0.000610816 0.001665517 4 6 0.000011577 0.000678676 -0.000769966 5 1 -0.000353038 0.000022387 0.000424846 6 1 -0.000001844 -0.000018270 -0.000047357 7 6 -0.003293941 0.000082256 0.004570301 8 6 -0.004847748 -0.001743831 0.004989675 9 1 -0.000076474 0.000068181 -0.000009265 10 6 -0.000407986 -0.000402460 0.000495839 11 6 0.000102197 0.000139790 0.000559439 12 1 -0.000645474 -0.000206799 0.000631229 13 1 0.000142515 0.000038018 -0.000082841 14 1 0.000138850 -0.000033516 -0.000123397 15 1 0.000144649 -0.000003521 -0.000223937 16 1 0.000196697 0.000105696 -0.000305669 17 16 0.005373879 -0.000595422 -0.005517618 18 8 0.001073869 0.001531841 -0.000028322 19 8 0.004423795 0.001723063 -0.006891102 ------------------------------------------------------------------- Cartesian Forces: Max 0.006891102 RMS 0.002001328 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= -0.0004010515 Current lowest Hessian eigenvalue = 0.0000626019 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007780898 at pt 47 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51564 # 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 -1.724511 2.085303 0.183127 2 6 0 -1.116056 0.907567 0.395230 3 6 0 -1.628038 -0.384853 -0.137039 4 6 0 -2.782384 -0.500867 -0.810988 5 1 0 0.507059 1.775028 1.590608 6 1 0 -1.369302 3.020351 0.589194 7 6 0 0.087913 0.827532 1.246693 8 6 0 -0.836372 -1.595437 0.180282 9 1 0 -3.155128 -1.442116 -1.189462 10 6 0 0.055361 -1.608488 1.204781 11 6 0 0.521740 -0.357910 1.756517 12 1 0 -1.065606 -2.494764 -0.392655 13 1 0 0.518175 -2.529245 1.551652 14 1 0 1.300646 -0.396229 2.520597 15 1 0 -2.625304 2.196335 -0.402005 16 1 0 -3.434885 0.331132 -1.032214 17 16 0 1.381304 0.366994 -0.810312 18 8 0 2.719802 0.507672 -0.351321 19 8 0 0.675171 -0.799753 -1.247746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342485 0.000000 3 C 2.492686 1.488551 0.000000 4 C 2.965744 2.493049 1.341708 0.000000 5 H 2.656535 2.194521 3.494066 4.665597 0.000000 6 H 1.079527 2.136729 3.491386 4.044291 2.464628 7 C 2.449090 1.476800 2.515767 3.773235 1.091655 8 C 3.786377 2.527738 1.480859 2.442880 3.892797 9 H 4.046399 3.491428 2.134807 1.080801 5.611632 10 C 4.225614 2.891043 2.476207 3.652800 3.435270 11 C 3.672940 2.477279 2.864931 4.186855 2.139431 12 H 4.662906 3.492730 2.198498 2.664199 4.963641 13 H 5.310043 3.977399 3.472222 4.537628 4.304464 14 H 4.557778 3.472394 3.954789 5.270820 2.491790 15 H 1.079877 2.138769 2.779798 2.732552 3.736268 16 H 2.734877 2.783315 2.139782 1.080241 4.950046 17 S 3.685864 2.825307 3.174069 4.253173 2.917410 18 O 4.746205 3.928239 4.443673 5.612708 3.205231 19 O 4.016144 2.970320 2.590479 3.497825 3.835885 6 7 8 9 10 6 H 0.000000 7 C 2.713713 0.000000 8 C 4.664411 2.803982 0.000000 9 H 5.125076 4.647953 2.697468 0.000000 10 C 4.882086 2.436598 1.358292 4.008406 0.000000 11 C 4.043678 1.361395 2.420839 4.834631 1.444254 12 H 5.610058 3.880169 1.090684 2.471654 2.143327 13 H 5.940279 3.397952 2.141833 4.710489 1.087340 14 H 4.746784 2.142695 3.388513 5.891718 2.179835 15 H 1.799727 3.457365 4.232833 3.760203 4.923861 16 H 3.758656 4.224919 3.454575 1.802054 4.576909 17 S 4.069983 2.473100 3.122579 4.898556 3.117893 18 O 4.890695 3.095609 4.165578 6.246515 3.741502 19 O 4.706104 3.035647 2.226463 3.884226 2.655769 11 12 13 14 15 11 C 0.000000 12 H 3.421221 0.000000 13 H 2.180982 2.507962 0.000000 14 H 1.091779 4.300004 2.469995 0.000000 15 H 4.592087 4.943597 6.002444 5.538598 0.000000 16 H 4.889446 3.742754 5.521304 5.964627 2.128748 17 S 2.802311 3.788332 3.835631 3.418182 4.423360 18 O 3.166021 4.831733 4.206107 3.328506 5.605738 19 O 3.040454 2.575761 3.294301 3.841154 4.537064 16 17 18 19 16 H 0.000000 17 S 4.821432 0.000000 18 O 6.194752 1.421984 0.000000 19 O 4.268245 1.432226 2.587171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142543 0.9116931 0.8442326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2735667374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 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) = 0.748016354521E-03 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 0.000256913 -0.000268136 -0.000761724 2 6 -0.001068805 -0.000531703 0.001537170 3 6 -0.001429080 -0.000592228 0.001789650 4 6 0.000015387 0.000694165 -0.000816696 5 1 -0.000360736 0.000009107 0.000431189 6 1 0.000006223 -0.000016142 -0.000065026 7 6 -0.003158609 -0.000036761 0.004329818 8 6 -0.004511073 -0.001533069 0.004761071 9 1 -0.000069451 0.000073968 -0.000031330 10 6 -0.000395397 -0.000359760 0.000556567 11 6 0.000084365 0.000055107 0.000570150 12 1 -0.000630084 -0.000183412 0.000642170 13 1 0.000113490 0.000026491 -0.000063817 14 1 0.000123780 -0.000028690 -0.000103499 15 1 0.000150474 -0.000006966 -0.000228893 16 1 0.000201305 0.000104585 -0.000303294 17 16 0.005401042 -0.000579927 -0.005514461 18 8 0.001104549 0.001603185 0.000012505 19 8 0.004165707 0.001570187 -0.006741551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741551 RMS 0.001949752 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006321064 at pt 47 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81882 # 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 -1.723602 2.084444 0.180401 2 6 0 -1.119972 0.905568 0.400821 3 6 0 -1.633022 -0.386847 -0.130504 4 6 0 -2.782429 -0.498495 -0.813989 5 1 0 0.492374 1.775270 1.608213 6 1 0 -1.368803 3.019834 0.586081 7 6 0 0.077024 0.827088 1.261704 8 6 0 -0.851775 -1.600519 0.196917 9 1 0 -3.157824 -1.439122 -1.191333 10 6 0 0.053781 -1.609915 1.206590 11 6 0 0.522045 -0.357411 1.758573 12 1 0 -1.091360 -2.502869 -0.367061 13 1 0 0.522998 -2.529054 1.549685 14 1 0 1.306183 -0.397523 2.517093 15 1 0 -2.619636 2.196141 -0.411956 16 1 0 -3.427516 0.336518 -1.045121 17 16 0 1.388368 0.366138 -0.817632 18 8 0 2.722774 0.511983 -0.351236 19 8 0 0.686002 -0.795570 -1.265263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342647 0.000000 3 C 2.492417 1.488577 0.000000 4 C 2.963360 2.492171 1.341922 0.000000 5 H 2.654201 2.194046 3.495024 4.664912 0.000000 6 H 1.079542 2.136903 3.491243 4.041926 2.461234 7 C 2.447941 1.476510 2.517169 3.773876 1.091619 8 C 3.786727 2.528632 1.480051 2.442092 3.898005 9 H 4.044028 3.490754 2.134869 1.080782 5.611926 10 C 4.226161 2.890435 2.475685 3.655417 3.437025 11 C 3.673719 2.476859 2.865971 4.190170 2.138181 12 H 4.662927 3.493981 2.197022 2.660258 4.971156 13 H 5.310980 3.976917 3.472824 4.542683 4.304830 14 H 4.560689 3.473167 3.955857 5.274756 2.491862 15 H 1.079926 2.138966 2.779289 2.729321 3.734009 16 H 2.731387 2.781964 2.140092 1.080188 4.947295 17 S 3.692290 2.840315 3.188719 4.259478 2.945027 18 O 4.746106 3.935377 4.453040 5.616267 3.226455 19 O 4.023756 2.988519 2.613925 3.510258 3.860515 6 7 8 9 10 6 H 0.000000 7 C 2.712013 0.000000 8 C 4.665450 2.808864 0.000000 9 H 5.122702 4.649445 2.696507 0.000000 10 C 4.882965 2.437737 1.356303 4.011684 0.000000 11 C 4.044234 1.359397 2.423111 4.838748 1.446624 12 H 5.611212 3.886723 1.090738 2.466020 2.141283 13 H 5.941178 3.397869 2.140598 4.716946 1.087518 14 H 4.750020 2.141613 3.389277 5.896161 2.180785 15 H 1.799758 3.456504 4.232101 3.756622 4.924724 16 H 3.754903 4.224205 3.453869 1.801946 4.580200 17 S 4.076090 2.501148 3.148856 4.905760 3.127840 18 O 4.889671 3.114620 4.188142 6.252520 3.748706 19 O 4.712431 3.064219 2.269509 3.898028 2.678230 11 12 13 14 15 11 C 0.000000 12 H 3.424089 0.000000 13 H 2.181666 2.506143 0.000000 14 H 1.091711 4.301051 2.468335 0.000000 15 H 4.593690 4.941491 6.004302 5.542425 0.000000 16 H 4.892982 3.738918 5.527303 5.969598 2.124091 17 S 2.812628 3.818805 3.838645 3.422035 4.424657 18 O 3.170228 4.861811 4.207187 3.325844 5.601912 19 O 3.059812 2.623100 3.309905 3.853477 4.539351 16 17 18 19 16 H 0.000000 17 S 4.821345 0.000000 18 O 6.191795 1.421068 0.000000 19 O 4.272132 1.429426 2.587195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062888 0.9058817 0.8413987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8129652364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 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) = -0.391438915187E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265692 -0.000271815 -0.000771875 2 6 -0.001154392 -0.000521177 0.001628054 3 6 -0.001509408 -0.000559186 0.001843684 4 6 0.000028215 0.000676475 -0.000825756 5 1 -0.000353463 -0.000003161 0.000420055 6 1 0.000014915 -0.000013901 -0.000079190 7 6 -0.002957744 -0.000132326 0.004012797 8 6 -0.004132741 -0.001327266 0.004459537 9 1 -0.000058505 0.000075639 -0.000050472 10 6 -0.000398384 -0.000322061 0.000597545 11 6 0.000054641 -0.000011873 0.000563546 12 1 -0.000594864 -0.000155994 0.000629473 13 1 0.000086622 0.000017322 -0.000047127 14 1 0.000108107 -0.000024603 -0.000087004 15 1 0.000150486 -0.000010326 -0.000223636 16 1 0.000198893 0.000098471 -0.000289723 17 16 0.005289733 -0.000563488 -0.005375042 18 8 0.001088291 0.001620982 0.000040441 19 8 0.003873905 0.001428289 -0.006445307 ------------------------------------------------------------------- Cartesian Forces: Max 0.006445307 RMS 0.001861830 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505909 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 2.12202 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722618 2.083551 0.177536 2 6 0 -1.124339 0.903502 0.406984 3 6 0 -1.638499 -0.388828 -0.123465 4 6 0 -2.782429 -0.496104 -0.817150 5 1 0 0.477362 1.775133 1.626179 6 1 0 -1.367903 3.019393 0.582265 7 6 0 0.066289 0.826368 1.276295 8 6 0 -0.866683 -1.605121 0.213265 9 1 0 -3.160165 -1.435947 -1.194046 10 6 0 0.052142 -1.611252 1.208729 11 6 0 0.522243 -0.357220 1.760713 12 1 0 -1.117081 -2.510637 -0.340980 13 1 0 0.526881 -2.529070 1.548239 14 1 0 1.311270 -0.398724 2.513973 15 1 0 -2.613763 2.195834 -0.422121 16 1 0 -3.419960 0.341893 -1.058081 17 16 0 1.395641 0.365283 -0.825115 18 8 0 2.725833 0.516540 -0.351081 19 8 0 0.696620 -0.791569 -1.282884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342796 0.000000 3 C 2.492054 1.488574 0.000000 4 C 2.960949 2.491318 1.342119 0.000000 5 H 2.652094 2.193541 3.495833 4.664184 0.000000 6 H 1.079551 2.137064 3.491024 4.039551 2.458240 7 C 2.447033 1.476227 2.518398 3.774472 1.091584 8 C 3.786845 2.529249 1.479343 2.441670 3.902422 9 H 4.041614 3.490115 2.134963 1.080759 5.612157 10 C 4.226665 2.889791 2.475344 3.658215 3.438412 11 C 3.674671 2.476536 2.867042 4.193509 2.137064 12 H 4.662842 3.495117 2.195737 2.656777 4.977930 13 H 5.311812 3.976373 3.473341 4.547477 4.305193 14 H 4.563453 3.473814 3.956933 5.278659 2.491834 15 H 1.079970 2.139141 2.778636 2.725991 3.731967 16 H 2.727837 2.780593 2.140342 1.080154 4.944548 17 S 3.698824 2.856229 3.204217 4.265950 2.973173 18 O 4.745912 3.943123 4.463059 5.619931 3.247959 19 O 4.031359 3.007459 2.638036 3.522498 3.885703 6 7 8 9 10 6 H 0.000000 7 C 2.710709 0.000000 8 C 4.666209 2.812935 0.000000 9 H 5.120307 4.650877 2.696146 0.000000 10 C 4.883837 2.438597 1.354705 4.015343 0.000000 11 C 4.045109 1.357731 2.425070 4.842972 1.448543 12 H 5.612176 3.892498 1.090801 2.461071 2.139527 13 H 5.942117 3.397802 2.139593 4.723278 1.087673 14 H 4.753208 2.140718 3.390004 5.900760 2.181579 15 H 1.799780 3.455826 4.231225 3.752900 4.925508 16 H 3.751091 4.223501 3.453463 1.801858 4.583525 17 S 4.081935 2.528973 3.174719 4.912831 3.138185 18 O 4.888157 3.133293 4.210238 6.258416 3.756212 19 O 4.718524 3.092642 2.311762 3.911253 2.700994 11 12 13 14 15 11 C 0.000000 12 H 3.426616 0.000000 13 H 2.182224 2.504416 0.000000 14 H 1.091644 4.302072 2.467039 0.000000 15 H 4.595365 4.939384 6.005888 5.546014 0.000000 16 H 4.896460 3.735560 5.532892 5.974331 2.119316 17 S 2.823357 3.849556 3.842504 3.426417 4.425906 18 O 3.174735 4.892023 4.209341 3.323737 5.597889 19 O 3.079375 2.670559 3.326106 3.866296 4.541380 16 17 18 19 16 H 0.000000 17 S 4.821290 0.000000 18 O 6.188790 1.420210 0.000000 19 O 4.275687 1.427057 2.587878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983497 0.8999910 0.8385118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3508177174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000050 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) = -0.146772281238E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-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 0.000270903 -0.000268732 -0.000749257 2 6 -0.001196452 -0.000494215 0.001657250 3 6 -0.001539724 -0.000518296 0.001840842 4 6 0.000045104 0.000632985 -0.000802845 5 1 -0.000335975 -0.000013326 0.000397474 6 1 0.000023127 -0.000012127 -0.000088508 7 6 -0.002725762 -0.000201726 0.003665362 8 6 -0.003757940 -0.001142843 0.004130857 9 1 -0.000046016 0.000073653 -0.000064427 10 6 -0.000417414 -0.000290610 0.000623911 11 6 0.000014846 -0.000060768 0.000545776 12 1 -0.000549414 -0.000128793 0.000601275 13 1 0.000062794 0.000010341 -0.000032822 14 1 0.000092879 -0.000021311 -0.000073853 15 1 0.000146165 -0.000013010 -0.000211035 16 1 0.000191598 0.000089012 -0.000269525 17 16 0.005090340 -0.000538126 -0.005150562 18 8 0.001042827 0.001597111 0.000057434 19 8 0.003588115 0.001300781 -0.006077347 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077347 RMS 0.001755182 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156913 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.42522 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721562 2.082634 0.174612 2 6 0 -1.129087 0.901400 0.413611 3 6 0 -1.644395 -0.390784 -0.116011 4 6 0 -2.782375 -0.493760 -0.820399 5 1 0 0.462262 1.774651 1.644240 6 1 0 -1.366583 3.019015 0.577870 7 6 0 0.055738 0.825410 1.290460 8 6 0 -0.881190 -1.609325 0.229371 9 1 0 -3.162097 -1.432704 -1.197467 10 6 0 0.050345 -1.612532 1.211181 11 6 0 0.522280 -0.357275 1.762925 12 1 0 -1.142556 -2.518000 -0.314674 13 1 0 0.529887 -2.529266 1.547286 14 1 0 1.315937 -0.399865 2.511148 15 1 0 -2.607767 2.195432 -0.432298 16 1 0 -3.412303 0.347136 -1.070946 17 16 0 1.403093 0.364434 -0.832739 18 8 0 2.728947 0.521300 -0.350875 19 8 0 0.707132 -0.787692 -1.300607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342930 0.000000 3 C 2.491629 1.488550 0.000000 4 C 2.958577 2.490505 1.342299 0.000000 5 H 2.650236 2.193036 3.496512 4.663454 0.000000 6 H 1.079554 2.137213 3.490756 4.037228 2.455659 7 C 2.446329 1.475957 2.519472 3.775026 1.091550 8 C 3.786791 2.529651 1.478720 2.441518 3.906150 9 H 4.039226 3.489519 2.135080 1.080734 5.612344 10 C 4.227101 2.889123 2.475126 3.661048 3.439509 11 C 3.675694 2.476272 2.868101 4.196777 2.136070 12 H 4.662670 3.496124 2.194620 2.653736 4.983938 13 H 5.312521 3.975788 3.473783 4.551956 4.305540 14 H 4.566027 3.474348 3.957981 5.282441 2.491748 15 H 1.080010 2.139293 2.777884 2.722658 3.730167 16 H 2.724330 2.779243 2.140544 1.080134 4.941891 17 S 3.705461 2.872918 3.220440 4.272563 3.001549 18 O 4.745623 3.951373 4.473609 5.623653 3.269439 19 O 4.039009 3.027090 2.662795 3.534636 3.911225 6 7 8 9 10 6 H 0.000000 7 C 2.709739 0.000000 8 C 4.666753 2.816323 0.000000 9 H 5.117958 4.652239 2.696220 0.000000 10 C 4.884670 2.439236 1.353409 4.019168 0.000000 11 C 4.046170 1.356329 2.426755 4.847175 1.450108 12 H 5.612964 3.897532 1.090866 2.456774 2.138017 13 H 5.943046 3.397739 2.138768 4.729362 1.087809 14 H 4.756282 2.139971 3.390673 5.905368 2.182247 15 H 1.799795 3.455302 4.230254 3.749152 4.926172 16 H 3.747333 4.222830 3.453274 1.801788 4.586756 17 S 4.087508 2.556529 3.200274 4.919725 3.148957 18 O 4.886156 3.151589 4.231942 6.264125 3.764063 19 O 4.724403 3.120904 2.353440 3.923979 2.724115 11 12 13 14 15 11 C 0.000000 12 H 3.428823 0.000000 13 H 2.182682 2.502816 0.000000 14 H 1.091578 4.303017 2.466020 0.000000 15 H 4.597011 4.937320 6.007196 5.549314 0.000000 16 H 4.899792 3.732654 5.538022 5.978768 2.114557 17 S 2.834461 3.880355 3.847143 3.431229 4.427178 18 O 3.179532 4.922113 4.212462 3.322095 5.593735 19 O 3.099137 2.717973 3.342901 3.879501 4.543296 16 17 18 19 16 H 0.000000 17 S 4.821316 0.000000 18 O 6.185774 1.419398 0.000000 19 O 4.279056 1.425011 2.589052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904541 0.8940460 0.8355728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8884092147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 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) = -0.247333555677E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271269 -0.000260595 -0.000699968 2 6 -0.001201419 -0.000456823 0.001635696 3 6 -0.001529855 -0.000473953 0.001794069 4 6 0.000061101 0.000571565 -0.000754472 5 1 -0.000312170 -0.000021052 0.000368090 6 1 0.000030030 -0.000011071 -0.000092597 7 6 -0.002483508 -0.000247160 0.003312960 8 6 -0.003406341 -0.000983847 0.003799273 9 1 -0.000033872 0.000068798 -0.000072340 10 6 -0.000449526 -0.000264750 0.000641028 11 6 -0.000032359 -0.000094484 0.000522288 12 1 -0.000500223 -0.000103999 0.000564059 13 1 0.000041808 0.000005105 -0.000020301 14 1 0.000078344 -0.000018753 -0.000063231 15 1 0.000138770 -0.000014721 -0.000193623 16 1 0.000181159 0.000077578 -0.000246020 17 16 0.004838319 -0.000500160 -0.004877115 18 8 0.000981458 0.001542020 0.000066295 19 8 0.003327014 0.001186303 -0.005684089 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684089 RMS 0.001640482 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005107517 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.72843 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720443 2.081704 0.171711 2 6 0 -1.134149 0.899291 0.420592 3 6 0 -1.650636 -0.392704 -0.108229 4 6 0 -2.782269 -0.491524 -0.823660 5 1 0 0.447272 1.773862 1.662172 6 1 0 -1.364857 3.018674 0.573058 7 6 0 0.045399 0.824256 1.304190 8 6 0 -0.895378 -1.613201 0.245271 9 1 0 -3.163615 -1.429505 -1.201411 10 6 0 0.048295 -1.613778 1.213945 11 6 0 0.522105 -0.357530 1.765205 12 1 0 -1.167658 -2.524936 -0.288330 13 1 0 0.532038 -2.529619 1.546835 14 1 0 1.320184 -0.400971 2.508567 15 1 0 -2.601725 2.194961 -0.442302 16 1 0 -3.404619 0.352146 -1.083605 17 16 0 1.410702 0.363606 -0.840488 18 8 0 2.732098 0.526217 -0.350631 19 8 0 0.717648 -0.783898 -1.318450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343050 0.000000 3 C 2.491171 1.488510 0.000000 4 C 2.956305 2.489745 1.342461 0.000000 5 H 2.648628 2.192552 3.497076 4.662753 0.000000 6 H 1.079553 2.137348 3.490462 4.035018 2.453475 7 C 2.445788 1.475705 2.520407 3.775543 1.091515 8 C 3.786617 2.529895 1.478171 2.441543 3.909285 9 H 4.036929 3.488971 2.135207 1.080708 5.612501 10 C 4.227443 2.888442 2.474981 3.663793 3.440377 11 C 3.676698 2.476037 2.869110 4.199889 2.135192 12 H 4.662440 3.497003 2.193654 2.651097 4.989200 13 H 5.313091 3.975177 3.474148 4.556063 4.305861 14 H 4.568367 3.474776 3.958971 5.286024 2.491637 15 H 1.080045 2.139422 2.777082 2.719417 3.728608 16 H 2.720963 2.777951 2.140705 1.080124 4.939396 17 S 3.712207 2.890250 3.237283 4.279316 3.029905 18 O 4.745261 3.960029 4.484588 5.627415 3.290657 19 O 4.046795 3.047384 2.688203 3.546791 3.936921 6 7 8 9 10 6 H 0.000000 7 C 2.709031 0.000000 8 C 4.667132 2.819142 0.000000 9 H 5.115718 4.653519 2.696578 0.000000 10 C 4.885422 2.439705 1.352349 4.022967 0.000000 11 C 4.047295 1.355139 2.428202 4.851234 1.451394 12 H 5.613599 3.901886 1.090930 2.453065 2.136722 13 H 5.943906 3.397672 2.138085 4.735078 1.087929 14 H 4.759160 2.139341 3.391271 5.909845 2.182807 15 H 1.799806 3.454899 4.229241 3.745493 4.926688 16 H 3.743733 4.222212 3.453229 1.801732 4.589793 17 S 4.092826 2.583775 3.225623 4.926448 3.160205 18 O 4.883706 3.169481 4.253327 6.269618 3.772304 19 O 4.730136 3.149019 2.394748 3.936332 2.747683 11 12 13 14 15 11 C 0.000000 12 H 3.430737 0.000000 13 H 2.183061 2.501364 0.000000 14 H 1.091514 4.303861 2.465207 0.000000 15 H 4.598544 4.935350 6.008227 5.552284 0.000000 16 H 4.902909 3.730155 5.542657 5.982862 2.109947 17 S 2.845923 3.911074 3.852547 3.436413 4.428542 18 O 3.184625 4.951921 4.216489 3.320872 5.589524 19 O 3.119127 2.765274 3.360335 3.893037 4.545270 16 17 18 19 16 H 0.000000 17 S 4.821468 0.000000 18 O 6.182786 1.418622 0.000000 19 O 4.282386 1.423214 2.590576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826102 0.8880620 0.8325774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4262181585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 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) = -0.340591448077E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-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 0.000265438 -0.000248932 -0.000630710 2 6 -0.001176734 -0.000414063 0.001575016 3 6 -0.001489303 -0.000429033 0.001714990 4 6 0.000072290 0.000499719 -0.000687208 5 1 -0.000284902 -0.000026407 0.000335149 6 1 0.000035122 -0.000010721 -0.000091835 7 6 -0.002243120 -0.000272888 0.002969189 8 6 -0.003084426 -0.000848766 0.003477038 9 1 -0.000023351 0.000061975 -0.000074463 10 6 -0.000490528 -0.000243508 0.000653373 11 6 -0.000084004 -0.000116694 0.000497557 12 1 -0.000451185 -0.000082413 0.000522410 13 1 0.000023203 0.000001133 -0.000008899 14 1 0.000064519 -0.000016802 -0.000054220 15 1 0.000129235 -0.000015430 -0.000173420 16 1 0.000168825 0.000065262 -0.000221362 17 16 0.004558346 -0.000449898 -0.004579835 18 8 0.000913186 0.001464642 0.000069708 19 8 0.003097391 0.001082824 -0.005292477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292477 RMS 0.001524242 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 21 Maximum DWI gradient std dev = 0.005225518 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.03164 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719282 2.080767 0.168921 2 6 0 -1.139453 0.897198 0.427819 3 6 0 -1.657154 -0.394580 -0.100203 4 6 0 -2.782129 -0.489446 -0.826855 5 1 0 0.432556 1.772804 1.679786 6 1 0 -1.362762 3.018342 0.568012 7 6 0 0.035297 0.822942 1.317465 8 6 0 -0.909317 -1.616807 0.260988 9 1 0 -3.164758 -1.426449 -1.205663 10 6 0 0.045903 -1.615010 1.217040 11 6 0 0.521665 -0.357949 1.767562 12 1 0 -1.192318 -2.531444 -0.262083 13 1 0 0.533316 -2.530116 1.546929 14 1 0 1.323985 -0.402064 2.506213 15 1 0 -2.595718 2.194451 -0.451967 16 1 0 -3.396976 0.356841 -1.095973 17 16 0 1.418452 0.362819 -0.848349 18 8 0 2.735274 0.531249 -0.350357 19 8 0 0.728277 -0.780163 -1.336450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343154 0.000000 3 C 2.490709 1.488461 0.000000 4 C 2.954186 2.489051 1.342606 0.000000 5 H 2.647255 2.192104 3.497543 4.662105 0.000000 6 H 1.079549 2.137468 3.490160 4.032968 2.451647 7 C 2.445367 1.475473 2.521217 3.776024 1.091480 8 C 3.786366 2.530023 1.477687 2.441674 3.911914 9 H 4.034780 3.488476 2.135337 1.080682 5.612638 10 C 4.227670 2.887755 2.474870 3.666356 3.441063 11 C 3.677612 2.475807 2.870043 4.202779 2.134421 12 H 4.662183 3.497764 2.192821 2.648815 4.993758 13 H 5.313506 3.974550 3.474438 4.559754 4.306149 14 H 4.570432 3.475101 3.959880 5.289343 2.491521 15 H 1.080077 2.139531 2.776278 2.716357 3.727277 16 H 2.717818 2.776749 2.140834 1.080122 4.937115 17 S 3.719080 2.908100 3.254648 4.286222 3.058025 18 O 4.744862 3.969003 4.495905 5.631217 3.311412 19 O 4.054825 3.068323 2.714270 3.559094 3.962672 6 7 8 9 10 6 H 0.000000 7 C 2.708510 0.000000 8 C 4.667385 2.821491 0.000000 9 H 5.113637 4.654706 2.697094 0.000000 10 C 4.886054 2.440043 1.351474 4.026585 0.000000 11 C 4.048373 1.354122 2.429444 4.855047 1.452456 12 H 5.614110 3.905626 1.090988 2.449873 2.135614 13 H 5.944642 3.397598 2.137514 4.740316 1.088034 14 H 4.761765 2.138803 3.391794 5.914068 2.183277 15 H 1.799815 3.454585 4.228231 3.742029 4.927041 16 H 3.740382 4.221662 3.453270 1.801688 4.592563 17 S 4.097930 2.610667 3.250855 4.933048 3.171992 18 O 4.880874 3.186941 4.274450 6.274911 3.780989 19 O 4.735828 3.177016 2.435877 3.948482 2.771807 11 12 13 14 15 11 C 0.000000 12 H 3.432387 0.000000 13 H 2.183374 2.500068 0.000000 14 H 1.091452 4.304590 2.464545 0.000000 15 H 4.599905 4.933525 6.008990 5.554888 0.000000 16 H 4.905763 3.728013 5.546769 5.986580 2.105604 17 S 2.857749 3.941648 3.858743 3.441956 4.430073 18 O 3.190034 4.981351 4.221405 3.320060 5.585341 19 O 3.139403 2.812460 3.378494 3.906902 4.547480 16 17 18 19 16 H 0.000000 17 S 4.821794 0.000000 18 O 6.179875 1.417880 0.000000 19 O 4.285828 1.421616 2.592338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748217 0.8820464 0.8295172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9641814172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 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) = -0.426619862105E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252394 -0.000235019 -0.000548133 2 6 -0.001129683 -0.000369849 0.001486235 3 6 -0.001426443 -0.000385362 0.001613637 4 6 0.000076173 0.000423963 -0.000607248 5 1 -0.000256122 -0.000029637 0.000300798 6 1 0.000038183 -0.000010904 -0.000087075 7 6 -0.002011390 -0.000283445 0.002641096 8 6 -0.002792414 -0.000734129 0.003169884 9 1 -0.000015140 0.000054038 -0.000071737 10 6 -0.000536155 -0.000226050 0.000664181 11 6 -0.000137217 -0.000130864 0.000474883 12 1 -0.000404397 -0.000064114 0.000479279 13 1 0.000006605 -0.000001978 0.000001860 14 1 0.000051419 -0.000015346 -0.000046084 15 1 0.000118217 -0.000015284 -0.000151935 16 1 0.000155436 0.000052922 -0.000196798 17 16 0.004267495 -0.000390124 -0.004275906 18 8 0.000843629 0.001372465 0.000069864 19 8 0.002899410 0.000988717 -0.004916801 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916801 RMS 0.001410463 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005420090 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.33485 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718110 2.079828 0.166323 2 6 0 -1.144936 0.895139 0.435191 3 6 0 -1.663889 -0.396407 -0.092016 4 6 0 -2.781984 -0.487569 -0.829908 5 1 0 0.418260 1.771516 1.696907 6 1 0 -1.360364 3.017988 0.562918 7 6 0 0.025460 0.821502 1.330257 8 6 0 -0.923058 -1.620185 0.276533 9 1 0 -3.165597 -1.423618 -1.210008 10 6 0 0.043090 -1.616245 1.220494 11 6 0 0.520911 -0.358507 1.770017 12 1 0 -1.216490 -2.537535 -0.236042 13 1 0 0.533681 -2.530749 1.547638 14 1 0 1.327298 -0.403163 2.504102 15 1 0 -2.589828 2.193929 -0.461143 16 1 0 -3.389443 0.361161 -1.107972 17 16 0 1.426331 0.362096 -0.856318 18 8 0 2.738471 0.536353 -0.350058 19 8 0 0.739122 -0.776471 -1.354648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343244 0.000000 3 C 2.490264 1.488405 0.000000 4 C 2.952258 2.488430 1.342733 0.000000 5 H 2.646096 2.191699 3.497925 4.661525 0.000000 6 H 1.079544 2.137572 3.489865 4.031116 2.450129 7 C 2.445029 1.475261 2.521916 3.776470 1.091444 8 C 3.786073 2.530071 1.477259 2.441851 3.914107 9 H 4.032820 3.488035 2.135462 1.080659 5.612760 10 C 4.227772 2.887067 2.474766 3.668665 3.441605 11 C 3.678386 2.475568 2.870880 4.205399 2.133748 12 H 4.661926 3.498417 2.192108 2.646849 4.997661 13 H 5.313756 3.973915 3.474650 4.562997 4.306400 14 H 4.572194 3.475330 3.960691 5.292347 2.491413 15 H 1.080104 2.139623 2.775511 2.713548 3.726152 16 H 2.714958 2.775661 2.140937 1.080124 4.935083 17 S 3.726112 2.926353 3.272452 4.293313 3.085714 18 O 4.744479 3.978214 4.507482 5.635077 3.331527 19 O 4.063223 3.089899 2.741012 3.571694 3.988380 6 7 8 9 10 6 H 0.000000 7 C 2.708112 0.000000 8 C 4.667538 2.823448 0.000000 9 H 5.111752 4.655788 2.697671 0.000000 10 C 4.886533 2.440280 1.350748 4.029903 0.000000 11 C 4.049322 1.353248 2.430509 4.858534 1.453338 12 H 5.614524 3.908818 1.091039 2.447129 2.134669 13 H 5.945214 3.397518 2.137036 4.744998 1.088127 14 H 4.764032 2.138340 3.392242 5.917943 2.183668 15 H 1.799821 3.454332 4.227264 3.738845 4.927229 16 H 3.737348 4.221189 3.453352 1.801653 4.595015 17 S 4.102885 2.637158 3.276037 4.939603 3.184389 18 O 4.877754 3.203934 4.295354 6.280049 3.790170 19 O 4.741605 3.204925 2.476983 3.960625 2.796612 11 12 13 14 15 11 C 0.000000 12 H 3.433802 0.000000 13 H 2.183632 2.498931 0.000000 14 H 1.091391 4.305204 2.463995 0.000000 15 H 4.601055 4.931884 6.009500 5.557108 0.000000 16 H 4.908320 3.726181 5.550342 5.989901 2.101621 17 S 2.869963 3.972040 3.865796 3.447876 4.431852 18 O 3.195789 5.010339 4.227229 3.319688 5.581278 19 O 3.160038 2.859553 3.397493 3.921130 4.550114 16 17 18 19 16 H 0.000000 17 S 4.822344 0.000000 18 O 6.177090 1.417172 0.000000 19 O 4.289534 1.420184 2.594244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670906 0.8760006 0.8263808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5019158663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 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) = -0.505679800227E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231736 -0.000219873 -0.000458309 2 6 -0.001066796 -0.000326971 0.001379099 3 6 -0.001348287 -0.000344053 0.001498444 4 6 0.000071718 0.000349476 -0.000520060 5 1 -0.000227116 -0.000031039 0.000266429 6 1 0.000039223 -0.000011387 -0.000079381 7 6 -0.001791958 -0.000282824 0.002332291 8 6 -0.002527933 -0.000636262 0.002880045 9 1 -0.000009456 0.000045733 -0.000065404 10 6 -0.000582572 -0.000211733 0.000675340 11 6 -0.000189454 -0.000139827 0.000456319 12 1 -0.000360831 -0.000048870 0.000436413 13 1 -0.000008215 -0.000004521 0.000012220 14 1 0.000039111 -0.000014305 -0.000038348 15 1 0.000106162 -0.000014522 -0.000130281 16 1 0.000141525 0.000041211 -0.000173038 17 16 0.003977400 -0.000324776 -0.003976805 18 8 0.000776044 0.001271665 0.000068404 19 8 0.002729699 0.000902878 -0.004563377 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563377 RMS 0.001301568 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005630529 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.63807 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716973 2.078887 0.163994 2 6 0 -1.150535 0.893126 0.442613 3 6 0 -1.670782 -0.398178 -0.083743 4 6 0 -2.781874 -0.485920 -0.832745 5 1 0 0.404519 1.770036 1.713370 6 1 0 -1.357746 3.017589 0.557948 7 6 0 0.015922 0.819962 1.342532 8 6 0 -0.936633 -1.623368 0.291903 9 1 0 -3.166230 -1.421072 -1.214240 10 6 0 0.039785 -1.617498 1.224349 11 6 0 0.519796 -0.359188 1.772598 12 1 0 -1.240139 -2.543221 -0.210303 13 1 0 0.533076 -2.531518 1.549049 14 1 0 1.330073 -0.404284 2.502273 15 1 0 -2.584149 2.193418 -0.469696 16 1 0 -3.382090 0.365065 -1.119526 17 16 0 1.434331 0.361457 -0.864392 18 8 0 2.741688 0.541492 -0.349737 19 8 0 0.750278 -0.772811 -1.373083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343320 0.000000 3 C 2.489852 1.488346 0.000000 4 C 2.950549 2.487885 1.342843 0.000000 5 H 2.645124 2.191343 3.498233 4.661023 0.000000 6 H 1.079539 2.137657 3.489588 4.029484 2.448870 7 C 2.444743 1.475068 2.522517 3.776879 1.091407 8 C 3.785761 2.530062 1.476880 2.442035 3.915922 9 H 4.031078 3.487650 2.135580 1.080638 5.612870 10 C 4.227743 2.886383 2.474648 3.670676 3.442028 11 C 3.678988 2.475309 2.871612 4.207719 2.133164 12 H 4.661690 3.498973 2.191502 2.645160 5.000960 13 H 5.313844 3.973278 3.474786 4.565776 4.306611 14 H 4.573639 3.475469 3.961394 5.295008 2.491322 15 H 1.080127 2.139700 2.774810 2.711042 3.725206 16 H 2.712421 2.774701 2.141019 1.080129 4.933320 17 S 3.733344 2.944905 3.290621 4.300632 3.112790 18 O 4.744170 3.987588 4.519250 5.639025 3.350834 19 O 4.072115 3.112103 2.768443 3.584741 4.013952 6 7 8 9 10 6 H 0.000000 7 C 2.707785 0.000000 8 C 4.667612 2.825074 0.000000 9 H 5.110086 4.656759 2.698239 0.000000 10 C 4.886840 2.440439 1.350142 4.032844 0.000000 11 C 4.050081 1.352494 2.431419 4.861645 1.454074 12 H 5.614860 3.911519 1.091080 2.444777 2.133869 13 H 5.945593 3.397428 2.136632 4.749076 1.088209 14 H 4.765919 2.137936 3.392618 5.921407 2.183991 15 H 1.799827 3.454116 4.226369 3.736001 4.927260 16 H 3.734671 4.220799 3.453442 1.801625 4.597123 17 S 4.107771 2.663198 3.301215 4.946207 3.197477 18 O 4.874454 3.220422 4.316059 6.285102 3.799903 19 O 4.747608 3.232764 2.518192 3.972972 2.822223 11 12 13 14 15 11 C 0.000000 12 H 3.435007 0.000000 13 H 2.183843 2.497949 0.000000 14 H 1.091333 4.305706 2.463527 0.000000 15 H 4.601973 4.930456 6.009779 5.558938 0.000000 16 H 4.910564 3.724617 5.553378 5.992813 2.098061 17 S 2.882606 4.002222 3.873792 3.454224 4.433965 18 O 3.201926 5.038834 4.233999 3.319806 5.577435 19 O 3.181118 2.906573 3.417467 3.935779 4.553353 16 17 18 19 16 H 0.000000 17 S 4.823176 0.000000 18 O 6.174492 1.416497 0.000000 19 O 4.293661 1.418894 2.596217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594198 0.8699228 0.8231556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0389036071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 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) = -0.578143196037E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203755 -0.000204237 -0.000366453 2 6 -0.000993656 -0.000287214 0.001261775 3 6 -0.001260443 -0.000305738 0.001376283 4 6 0.000059110 0.000280016 -0.000430308 5 1 -0.000198734 -0.000030915 0.000232967 6 1 0.000038409 -0.000011951 -0.000069836 7 6 -0.001586677 -0.000274253 0.002044658 8 6 -0.002287918 -0.000551974 0.002607975 9 1 -0.000006175 0.000037632 -0.000056732 10 6 -0.000626504 -0.000200017 0.000687510 11 6 -0.000238632 -0.000145695 0.000442761 12 1 -0.000320836 -0.000036357 0.000394780 13 1 -0.000021359 -0.000006680 0.000022226 14 1 0.000027702 -0.000013615 -0.000030761 15 1 0.000093419 -0.000013389 -0.000109248 16 1 0.000127432 0.000030595 -0.000150460 17 16 0.003695807 -0.000257932 -0.003689918 18 8 0.000712101 0.001167205 0.000066456 19 8 0.002583198 0.000824520 -0.004233676 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233676 RMS 0.001198959 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005814648 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.94127 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715921 2.077947 0.162000 2 6 0 -1.156192 0.891170 0.450001 3 6 0 -1.677781 -0.399891 -0.075456 4 6 0 -2.781847 -0.484513 -0.835297 5 1 0 0.391459 1.768403 1.729013 6 1 0 -1.355006 3.017124 0.553256 7 6 0 0.006715 0.818346 1.354246 8 6 0 -0.950057 -1.626377 0.307080 9 1 0 -3.166764 -1.418847 -1.218178 10 6 0 0.035928 -1.618782 1.228648 11 6 0 0.518281 -0.359981 1.775342 12 1 0 -1.263228 -2.548515 -0.184968 13 1 0 0.531440 -2.532429 1.551259 14 1 0 1.332254 -0.405445 2.500783 15 1 0 -2.578783 2.192927 -0.477502 16 1 0 -3.374994 0.368535 -1.130555 17 16 0 1.442449 0.360922 -0.872572 18 8 0 2.744925 0.546631 -0.349391 19 8 0 0.761828 -0.769180 -1.391784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343383 0.000000 3 C 2.489482 1.488287 0.000000 4 C 2.949068 2.487418 1.342938 0.000000 5 H 2.644314 2.191035 3.498479 4.660600 0.000000 6 H 1.079534 2.137725 3.489334 4.028079 2.447825 7 C 2.444488 1.474896 2.523029 3.777251 1.091369 8 C 3.785447 2.530013 1.476545 2.442199 3.917409 9 H 4.029566 3.487320 2.135687 1.080619 5.612972 10 C 4.227590 2.885707 2.474507 3.672369 3.442353 11 C 3.679405 2.475029 2.872235 4.209726 2.132662 12 H 4.661488 3.499440 2.190989 2.643716 5.003708 13 H 5.313777 3.972644 3.474849 4.568094 4.306779 14 H 4.574768 3.475526 3.961988 5.297312 2.491252 15 H 1.080146 2.139765 2.774193 2.708863 3.724415 16 H 2.710223 2.773875 2.141085 1.080135 4.931827 17 S 3.740831 2.963663 3.309088 4.308228 3.139081 18 O 4.744007 3.997056 4.531145 5.643100 3.369169 19 O 4.081619 3.134922 2.796566 3.598381 4.039292 6 7 8 9 10 6 H 0.000000 7 C 2.707489 0.000000 8 C 4.667621 2.826418 0.000000 9 H 5.108648 4.657614 2.698754 0.000000 10 C 4.886970 2.440537 1.349634 4.035365 0.000000 11 C 4.050621 1.351841 2.432194 4.864352 1.454689 12 H 5.615135 3.913782 1.091112 2.442769 2.133195 13 H 5.945773 3.397328 2.136292 4.752532 1.088283 14 H 4.767410 2.137583 3.392927 5.924426 2.184256 15 H 1.799831 3.453922 4.225565 3.733528 4.927148 16 H 3.732370 4.220488 3.453518 1.801603 4.598876 17 S 4.112682 2.688734 3.326413 4.952966 3.211333 18 O 4.871093 3.236357 4.336567 6.290149 3.810235 19 O 4.753973 3.260539 2.559585 3.985730 2.848758 11 12 13 14 15 11 C 0.000000 12 H 3.436026 0.000000 13 H 2.184013 2.497114 0.000000 14 H 1.091276 4.306105 2.463120 0.000000 15 H 4.602657 4.929253 6.009854 5.560389 0.000000 16 H 4.912490 3.723288 5.555892 5.995318 2.094954 17 S 2.895727 4.032160 3.882830 3.461067 4.436511 18 O 3.208485 5.066780 4.241768 3.320479 5.573919 19 O 3.202724 2.953522 3.438550 3.950920 4.557375 16 17 18 19 16 H 0.000000 17 S 4.824352 0.000000 18 O 6.172143 1.415857 0.000000 19 O 4.298363 1.417729 2.598195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518141 0.8638095 0.8198282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5746445215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 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) = -0.644443762769E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-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 0.000169417 -0.000188608 -0.000276768 2 6 -0.000914833 -0.000251536 0.001140830 3 6 -0.001167333 -0.000270684 0.001252519 4 6 0.000039452 0.000217979 -0.000341819 5 1 -0.000171562 -0.000029571 0.000201063 6 1 0.000036018 -0.000012422 -0.000059387 7 6 -0.001396490 -0.000260249 0.001779269 8 6 -0.002069388 -0.000478765 0.002353360 9 1 -0.000004963 0.000030150 -0.000046836 10 6 -0.000665301 -0.000190415 0.000700311 11 6 -0.000283112 -0.000149825 0.000434136 12 1 -0.000284444 -0.000026284 0.000354891 13 1 -0.000032853 -0.000008547 0.000031766 14 1 0.000017296 -0.000013220 -0.000023251 15 1 0.000080296 -0.000012093 -0.000089406 16 1 0.000113399 0.000021364 -0.000129284 17 16 0.003427669 -0.000193199 -0.003419729 18 8 0.000652436 0.001062940 0.000064696 19 8 0.002454297 0.000752985 -0.003926360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926360 RMS 0.001103334 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005942255 at pt 71 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.24447 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715015 2.077004 0.160400 2 6 0 -1.161858 0.889277 0.457282 3 6 0 -1.684837 -0.401542 -0.067219 4 6 0 -2.781954 -0.483353 -0.837504 5 1 0 0.379198 1.766655 1.743689 6 1 0 -1.352254 3.016581 0.548969 7 6 0 -0.002122 0.816675 1.365359 8 6 0 -0.963328 -1.629228 0.322037 9 1 0 -3.167316 -1.416959 -1.221667 10 6 0 0.031471 -1.620112 1.233437 11 6 0 0.516332 -0.360881 1.778288 12 1 0 -1.285711 -2.553428 -0.160145 13 1 0 0.528718 -2.533486 1.554364 14 1 0 1.333789 -0.406659 2.499699 15 1 0 -2.573837 2.192458 -0.484455 16 1 0 -3.368231 0.371568 -1.140974 17 16 0 1.450683 0.360504 -0.880862 18 8 0 2.748185 0.551739 -0.349016 19 8 0 0.773834 -0.765575 -1.410767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343434 0.000000 3 C 2.489158 1.488228 0.000000 4 C 2.947813 2.487026 1.343018 0.000000 5 H 2.643642 2.190773 3.498672 4.660255 0.000000 6 H 1.079530 2.137774 3.489106 4.026895 2.446956 7 C 2.444249 1.474741 2.523462 3.777584 1.091330 8 C 3.785143 2.529935 1.476248 2.442328 3.918608 9 H 4.028283 3.487041 2.135782 1.080604 5.613065 10 C 4.227326 2.885045 2.474335 3.673742 3.442595 11 C 3.679640 2.474727 2.872751 4.211420 2.132232 12 H 4.661324 3.499824 2.190559 2.642493 5.005959 13 H 5.313576 3.972020 3.474845 4.569970 4.306904 14 H 4.575599 3.475510 3.962474 5.299259 2.491203 15 H 1.080159 2.139822 2.773670 2.707014 3.723755 16 H 2.708360 2.773180 2.141136 1.080142 4.930596 17 S 3.748632 2.982549 3.327794 4.316155 3.164429 18 O 4.744058 4.006555 4.543109 5.647343 3.386375 19 O 4.091844 3.158329 2.825368 3.612743 4.064298 6 7 8 9 10 6 H 0.000000 7 C 2.707200 0.000000 8 C 4.667579 2.827521 0.000000 9 H 5.107433 4.658355 2.699193 0.000000 10 C 4.886932 2.440586 1.349207 4.037456 0.000000 11 C 4.050937 1.351275 2.432851 4.866652 1.455203 12 H 5.615360 3.915655 1.091135 2.441071 2.132632 13 H 5.945765 3.397219 2.136004 4.755381 1.088348 14 H 4.768516 2.137272 3.393174 5.926990 2.184471 15 H 1.799835 3.453738 4.224861 3.731433 4.926913 16 H 3.730437 4.220251 3.453570 1.801585 4.600282 17 S 4.117720 2.713714 3.351633 4.959983 3.226029 18 O 4.867794 3.251686 4.356863 6.295272 3.821208 19 O 4.760831 3.288236 2.601199 3.999090 2.876308 11 12 13 14 15 11 C 0.000000 12 H 3.436880 0.000000 13 H 2.184150 2.496416 0.000000 14 H 1.091221 4.306409 2.462761 0.000000 15 H 4.603118 4.928274 6.009758 5.561486 0.000000 16 H 4.914103 3.722166 5.557914 5.997427 2.092300 17 S 2.909379 4.061808 3.893010 3.468486 4.439590 18 O 3.215504 5.094119 4.250589 3.321780 5.570837 19 O 3.224927 3.000366 3.460866 3.966625 4.562337 16 17 18 19 16 H 0.000000 17 S 4.825942 0.000000 18 O 6.170106 1.415254 0.000000 19 O 4.303788 1.416678 2.600133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442808 0.8576581 0.8163858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1087736001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 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) = -0.705043498027E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130250 -0.000173271 -0.000192423 2 6 -0.000833985 -0.000220287 0.001021275 3 6 -0.001072346 -0.000238938 0.001131141 4 6 0.000014419 0.000164589 -0.000257617 5 1 -0.000146042 -0.000027322 0.000171202 6 1 0.000032386 -0.000012684 -0.000048792 7 6 -0.001221904 -0.000242770 0.001536817 8 6 -0.001869811 -0.000414795 0.002115680 9 1 -0.000005378 0.000023541 -0.000036616 10 6 -0.000696899 -0.000182394 0.000712606 11 6 -0.000321719 -0.000152974 0.000429636 12 1 -0.000251538 -0.000018328 0.000317038 13 1 -0.000042686 -0.000010142 0.000040638 14 1 0.000007992 -0.000013061 -0.000015865 15 1 0.000067115 -0.000010779 -0.000071143 16 1 0.000099617 0.000013657 -0.000109658 17 16 0.003175903 -0.000133377 -0.003168669 18 8 0.000597068 0.000961728 0.000063431 19 8 0.002337558 0.000687606 -0.003638683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638683 RMS 0.001014903 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995513 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.54767 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714315 2.076056 0.159239 2 6 0 -1.167484 0.887451 0.464393 3 6 0 -1.691906 -0.403129 -0.059091 4 6 0 -2.782246 -0.482432 -0.839313 5 1 0 0.367840 1.764831 1.757263 6 1 0 -1.349602 3.015954 0.545189 7 6 0 -0.010556 0.814967 1.375830 8 6 0 -0.976430 -1.631929 0.336731 9 1 0 -3.167995 -1.415404 -1.224590 10 6 0 0.026384 -1.621496 1.238754 11 6 0 0.513925 -0.361886 1.781479 12 1 0 -1.307536 -2.557968 -0.135950 13 1 0 0.524869 -2.534698 1.558446 14 1 0 1.334633 -0.407944 2.499090 15 1 0 -2.569418 2.192007 -0.490468 16 1 0 -3.361882 0.374176 -1.150701 17 16 0 1.459032 0.360213 -0.889269 18 8 0 2.751467 0.556790 -0.348607 19 8 0 0.786341 -0.761998 -1.430024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343475 0.000000 3 C 2.488880 1.488170 0.000000 4 C 2.946769 2.486701 1.343085 0.000000 5 H 2.643087 2.190554 3.498820 4.659983 0.000000 6 H 1.079528 2.137807 3.488904 4.025918 2.446230 7 C 2.444020 1.474603 2.523825 3.777879 1.091291 8 C 3.784855 2.529837 1.475985 2.442415 3.919560 9 H 4.027215 3.486810 2.135867 1.080591 5.613151 10 C 4.226970 2.884401 2.474134 3.674810 3.442768 11 C 3.679711 2.474408 2.873167 4.212817 2.131866 12 H 4.661199 3.500133 2.190201 2.641465 5.007766 13 H 5.313264 3.971413 3.474782 4.571439 4.306987 14 H 4.576160 3.475432 3.962859 5.300865 2.491174 15 H 1.080169 2.139870 2.773237 2.705479 3.723205 16 H 2.706809 2.772609 2.141176 1.080148 4.929604 17 S 3.756809 3.001494 3.346684 4.324464 3.188696 18 O 4.744394 4.016028 4.555088 5.651792 3.402312 19 O 4.102875 3.182284 2.854812 3.627935 4.088864 6 7 8 9 10 6 H 0.000000 7 C 2.706908 0.000000 8 C 4.667497 2.828416 0.000000 9 H 5.106427 4.658987 2.699548 0.000000 10 C 4.886748 2.440595 1.348847 4.039132 0.000000 11 C 4.051043 1.350783 2.433406 4.868560 1.455632 12 H 5.615543 3.917183 1.091149 2.439651 2.132166 13 H 5.945593 3.397100 2.135762 4.757662 1.088407 14 H 4.769269 2.136997 3.393368 5.929116 2.184644 15 H 1.799839 3.453561 4.224258 3.729698 4.926581 16 H 3.728847 4.220076 3.453591 1.801569 4.601364 17 S 4.122991 2.738094 3.376860 4.967357 3.241625 18 O 4.864681 3.266360 4.376916 6.300549 3.832848 19 O 4.768295 3.315823 2.643022 4.013217 2.904935 11 12 13 14 15 11 C 0.000000 12 H 3.437590 0.000000 13 H 2.184257 2.495842 0.000000 14 H 1.091168 4.306633 2.462440 0.000000 15 H 4.603381 4.927504 6.009526 5.562267 0.000000 16 H 4.915419 3.721226 5.559484 5.999161 2.090076 17 S 2.923619 4.091108 3.904418 3.476566 4.443301 18 O 3.223015 5.120785 4.260503 3.323779 5.568292 19 O 3.247777 3.047041 3.484507 3.982953 4.568373 16 17 18 19 16 H 0.000000 17 S 4.828018 0.000000 18 O 6.168447 1.414689 0.000000 19 O 4.310066 1.415729 2.601997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368300 0.8514680 0.8128166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6411416554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 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) = -0.760408708834E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088182 -0.000158374 -0.000115618 2 6 -0.000753981 -0.000193365 0.000906760 3 6 -0.000978082 -0.000210393 0.001014990 4 6 -0.000014022 0.000120145 -0.000179995 5 1 -0.000122524 -0.000024494 0.000143751 6 1 0.000027875 -0.000012684 -0.000038605 7 6 -0.001063207 -0.000223373 0.001317774 8 6 -0.001687141 -0.000358699 0.001894496 9 1 -0.000006944 0.000017923 -0.000026742 10 6 -0.000719836 -0.000175406 0.000722804 11 6 -0.000353700 -0.000155371 0.000428009 12 1 -0.000221935 -0.000012236 0.000281402 13 1 -0.000050836 -0.000011435 0.000048582 14 1 -0.000000154 -0.000013069 -0.000008726 15 1 0.000054217 -0.000009532 -0.000054701 16 1 0.000086260 0.000007494 -0.000091697 17 16 0.002941952 -0.000080321 -0.002937727 18 8 0.000545688 0.000865553 0.000062687 19 8 0.002228188 0.000627637 -0.003367445 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367445 RMS 0.000933528 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963931 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.85085 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713881 2.075101 0.158550 2 6 0 -1.173034 0.885694 0.471285 3 6 0 -1.698947 -0.404650 -0.051122 4 6 0 -2.782771 -0.481735 -0.840684 5 1 0 0.357465 1.762964 1.769632 6 1 0 -1.347160 3.015243 0.541990 7 6 0 -0.018558 0.813237 1.385630 8 6 0 -0.989341 -1.634488 0.351116 9 1 0 -3.168902 -1.414165 -1.226858 10 6 0 0.020651 -1.622944 1.244624 11 6 0 0.511044 -0.362995 1.784950 12 1 0 -1.328649 -2.562145 -0.112500 13 1 0 0.519875 -2.536068 1.563564 14 1 0 1.334750 -0.409314 2.499021 15 1 0 -2.565623 2.191564 -0.495475 16 1 0 -3.356022 0.376385 -1.159657 17 16 0 1.467499 0.360054 -0.897800 18 8 0 2.754767 0.561761 -0.348157 19 8 0 0.799368 -0.758456 -1.449528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343506 0.000000 3 C 2.488644 1.488113 0.000000 4 C 2.945913 2.486439 1.343140 0.000000 5 H 2.642629 2.190373 3.498932 4.659775 0.000000 6 H 1.079526 2.137825 3.488725 4.025124 2.445620 7 C 2.443798 1.474480 2.524126 3.778135 1.091252 8 C 3.784587 2.529724 1.475751 2.442462 3.920300 9 H 4.026341 3.486622 2.135942 1.080580 5.613231 10 C 4.226547 2.883783 2.473907 3.675601 3.442884 11 C 3.679645 2.474078 2.873492 4.213938 2.131554 12 H 4.661108 3.500374 2.189903 2.640611 5.009189 13 H 5.312873 3.970828 3.474669 4.572545 4.307031 14 H 4.576492 3.475304 3.963151 5.302156 2.491161 15 H 1.080175 2.139913 2.772887 2.704228 3.722748 16 H 2.705538 2.772149 2.141206 1.080153 4.928826 17 S 3.765427 3.020448 3.365711 4.333205 3.211779 18 O 4.745078 4.025425 4.567028 5.656483 3.416866 19 O 4.114776 3.206731 2.884838 3.644034 4.112885 6 7 8 9 10 6 H 0.000000 7 C 2.706611 0.000000 8 C 4.667384 2.829134 0.000000 9 H 5.105607 4.659516 2.699821 0.000000 10 C 4.886449 2.440574 1.348544 4.040428 0.000000 11 C 4.050971 1.350355 2.433871 4.870108 1.455991 12 H 5.615689 3.918411 1.091154 2.438479 2.131782 13 H 5.945292 3.396972 2.135558 4.759433 1.088459 14 H 4.769717 2.136753 3.393516 5.930834 2.184781 15 H 1.799843 3.453387 4.223749 3.728290 4.926178 16 H 3.727560 4.219952 3.453582 1.801554 4.602152 17 S 4.128599 2.761847 3.402066 4.975173 3.258164 18 O 4.861866 3.280334 4.396685 6.306049 3.845164 19 O 4.776456 3.343254 2.685001 4.028238 2.934654 11 12 13 14 15 11 C 0.000000 12 H 3.438176 0.000000 13 H 2.184339 2.495379 0.000000 14 H 1.091116 4.306788 2.462151 0.000000 15 H 4.603476 4.926918 6.009197 5.562777 0.000000 16 H 4.916462 3.720448 5.560656 6.000550 2.088239 17 S 2.938496 4.119999 3.917120 3.485390 4.447737 18 O 3.231039 5.146709 4.271530 3.326538 5.566373 19 O 3.271295 3.093443 3.509522 3.999947 4.575587 16 17 18 19 16 H 0.000000 17 S 4.830651 0.000000 18 O 6.167224 1.414162 0.000000 19 O 4.317309 1.414874 2.603763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294744 0.8452416 0.8091114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1718512352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 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) = -0.810992491779E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.15D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-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 0.000045317 -0.000143998 -0.000047715 2 6 -0.000677008 -0.000170391 0.000799805 3 6 -0.000886567 -0.000184857 0.000905909 4 6 -0.000043846 0.000084297 -0.000110558 5 1 -0.000101288 -0.000021413 0.000118979 6 1 0.000022851 -0.000012409 -0.000029178 7 6 -0.000920550 -0.000203308 0.001122385 8 6 -0.001519765 -0.000309503 0.001689576 9 1 -0.000009212 0.000013316 -0.000017660 10 6 -0.000733230 -0.000168902 0.000729127 11 6 -0.000378681 -0.000156882 0.000427783 12 1 -0.000195434 -0.000007746 0.000248142 13 1 -0.000057308 -0.000012376 0.000055345 14 1 -0.000007118 -0.000013166 -0.000001988 15 1 0.000041946 -0.000008393 -0.000040213 16 1 0.000073507 0.000002779 -0.000075492 17 16 0.002726242 -0.000034929 -0.002726876 18 8 0.000497858 0.000775640 0.000062317 19 8 0.002122287 0.000572241 -0.003109683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109683 RMS 0.000858847 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005851213 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.15404 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713764 2.074140 0.158353 2 6 0 -1.178476 0.884009 0.477923 3 6 0 -1.705923 -0.406103 -0.043355 4 6 0 -2.783569 -0.481238 -0.841591 5 1 0 0.348125 1.761086 1.780729 6 1 0 -1.345027 3.014455 0.539425 7 6 0 -0.026111 0.811501 1.394747 8 6 0 -1.002030 -1.636910 0.365143 9 1 0 -3.170122 -1.413211 -1.228421 10 6 0 0.014279 -1.624459 1.251057 11 6 0 0.507685 -0.364207 1.788733 12 1 0 -1.349000 -2.565971 -0.089909 13 1 0 0.513745 -2.537595 1.569747 14 1 0 1.334121 -0.410777 2.499548 15 1 0 -2.562534 2.191117 -0.499440 16 1 0 -3.350718 0.378228 -1.167781 17 16 0 1.476087 0.360027 -0.906469 18 8 0 2.758083 0.566635 -0.347661 19 8 0 0.812911 -0.754958 -1.469225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343529 0.000000 3 C 2.488444 1.488059 0.000000 4 C 2.945221 2.486230 1.343185 0.000000 5 H 2.642252 2.190224 3.499015 4.659623 0.000000 6 H 1.079526 2.137832 3.488567 4.024485 2.445104 7 C 2.443584 1.474370 2.524374 3.778353 1.091214 8 C 3.784339 2.529602 1.475541 2.442471 3.920865 9 H 4.025635 3.486472 2.136008 1.080572 5.613307 10 C 4.226083 2.883195 2.473659 3.676150 3.442953 11 C 3.679472 2.473744 2.873737 4.214814 2.131289 12 H 4.661042 3.500553 2.189655 2.639910 5.010284 13 H 5.312432 3.970273 3.474519 4.573340 4.307041 14 H 4.576639 3.475138 3.963363 5.303164 2.491161 15 H 1.080178 2.139950 2.772607 2.703222 3.722369 16 H 2.704508 2.771785 2.141228 1.080157 4.928229 17 S 3.774543 3.039375 3.384835 4.342419 3.233620 18 O 4.746161 4.034702 4.578883 5.661441 3.429964 19 O 4.127577 3.231598 2.915361 3.661082 4.136267 6 7 8 9 10 6 H 0.000000 7 C 2.706312 0.000000 8 C 4.667250 2.829702 0.000000 9 H 5.104947 4.659952 2.700021 0.000000 10 C 4.886068 2.440529 1.348289 4.041392 0.000000 11 C 4.050762 1.349983 2.434260 4.871334 1.456291 12 H 5.615802 3.919382 1.091153 2.437529 2.131470 13 H 5.944902 3.396838 2.135387 4.760763 1.088507 14 H 4.769920 2.136535 3.393625 5.932187 2.184889 15 H 1.799847 3.453219 4.223324 3.727165 4.925731 16 H 3.726532 4.219867 3.453545 1.801540 4.602688 17 S 4.134643 2.784963 3.427217 4.983501 3.275667 18 O 4.859450 3.293582 4.416124 6.311826 3.858142 19 O 4.785378 3.370473 2.727042 4.044235 2.965431 11 12 13 14 15 11 C 0.000000 12 H 3.438654 0.000000 13 H 2.184401 2.495012 0.000000 14 H 1.091065 4.306889 2.461890 0.000000 15 H 4.603441 4.926486 6.008806 5.563066 0.000000 16 H 4.917262 3.719810 5.561489 6.001629 2.086739 17 S 2.954054 4.148416 3.931153 3.495032 4.452979 18 O 3.239589 5.171827 4.283662 3.330106 5.565154 19 O 3.295473 3.139449 3.535908 4.017622 4.584046 16 17 18 19 16 H 0.000000 17 S 4.833907 0.000000 18 O 6.166486 1.413672 0.000000 19 O 4.325597 1.414103 2.605419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222278 0.8389848 0.8052630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7012495742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 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) = -0.857222358150E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003714 -0.000130215 0.000010633 2 6 -0.000604708 -0.000150836 0.000701984 3 6 -0.000799346 -0.000162111 0.000805079 4 6 -0.000073144 0.000056241 -0.000050311 5 1 -0.000082540 -0.000018383 0.000097069 6 1 0.000017648 -0.000011890 -0.000020729 7 6 -0.000793918 -0.000183570 0.000950604 8 6 -0.001366461 -0.000266431 0.001500811 9 1 -0.000011777 0.000009664 -0.000009666 10 6 -0.000736787 -0.000162371 0.000729989 11 6 -0.000396648 -0.000157197 0.000427510 12 1 -0.000171809 -0.000004590 0.000217392 13 1 -0.000062123 -0.000012912 0.000060692 14 1 -0.000012917 -0.000013274 0.000004187 15 1 0.000030640 -0.000007367 -0.000027721 16 1 0.000061530 -0.000000624 -0.000061099 17 16 0.002528469 0.000002722 -0.002535340 18 8 0.000453120 0.000692622 0.000062033 19 8 0.002017056 0.000520520 -0.002863119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863119 RMS 0.000790367 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670363 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.45722 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714007 2.073172 0.158655 2 6 0 -1.183790 0.882394 0.484284 3 6 0 -1.712805 -0.407488 -0.035823 4 6 0 -2.784671 -0.480916 -0.842023 5 1 0 0.339833 1.759222 1.790533 6 1 0 -1.343285 3.013599 0.537521 7 6 0 -0.033212 0.809767 1.403183 8 6 0 -1.014468 -1.639199 0.378765 9 1 0 -3.171719 -1.412507 -1.229258 10 6 0 0.007292 -1.626042 1.258045 11 6 0 0.503855 -0.365519 1.792849 12 1 0 -1.368547 -2.569460 -0.068273 13 1 0 0.506517 -2.539271 1.576988 14 1 0 1.332740 -0.412343 2.500713 15 1 0 -2.560206 2.190660 -0.502351 16 1 0 -3.346024 0.379746 -1.175027 17 16 0 1.484800 0.360130 -0.915290 18 8 0 2.761408 0.571398 -0.347115 19 8 0 0.826948 -0.751518 -1.489044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343547 0.000000 3 C 2.488272 1.488007 0.000000 4 C 2.944664 2.486066 1.343223 0.000000 5 H 2.641940 2.190100 3.499076 4.659517 0.000000 6 H 1.079526 2.137828 3.488424 4.023974 2.444664 7 C 2.443381 1.474272 2.524576 3.778537 1.091177 8 C 3.784111 2.529473 1.475354 2.442450 3.921286 9 H 4.025070 3.486353 2.136066 1.080564 5.613377 10 C 4.225602 2.882643 2.473398 3.676500 3.442984 11 C 3.679227 2.473413 2.873915 4.215480 2.131064 12 H 4.660995 3.500679 2.189450 2.639340 5.011109 13 H 5.311970 3.969752 3.474342 4.573878 4.307021 14 H 4.576646 3.474946 3.963507 5.303929 2.491168 15 H 1.080178 2.139984 2.772383 2.702421 3.722053 16 H 2.703678 2.771502 2.141244 1.080161 4.927782 17 S 3.784210 3.058258 3.404024 4.352139 3.254211 18 O 4.747681 4.043827 4.590611 5.666683 3.441583 19 O 4.141285 3.256802 2.946277 3.679083 4.158933 6 7 8 9 10 6 H 0.000000 7 C 2.706018 0.000000 8 C 4.667103 2.830147 0.000000 9 H 5.104419 4.660308 2.700159 0.000000 10 C 4.885640 2.440466 1.348072 4.042076 0.000000 11 C 4.050458 1.349659 2.434584 4.872285 1.456540 12 H 5.615886 3.920138 1.091147 2.436772 2.131217 13 H 5.944461 3.396701 2.135244 4.761726 1.088549 14 H 4.769938 2.136341 3.393704 5.933225 2.184972 15 H 1.799850 3.453060 4.222971 3.726279 4.925266 16 H 3.725716 4.219811 3.453485 1.801526 4.603015 17 S 4.141210 2.807464 3.452281 4.992394 3.294131 18 O 4.857513 3.306095 4.435187 6.317916 3.871749 19 O 4.795099 3.397420 2.769025 4.061248 2.997186 11 12 13 14 15 11 C 0.000000 12 H 3.439044 0.000000 13 H 2.184446 2.494726 0.000000 14 H 1.091015 4.306947 2.461653 0.000000 15 H 4.603310 4.926177 6.008385 5.563187 0.000000 16 H 4.917853 3.719293 5.562043 6.002441 2.085523 17 S 2.970327 4.176306 3.946520 3.505555 4.459085 18 O 3.248662 5.196082 4.296856 3.334511 5.564682 19 O 3.320272 3.184917 3.563606 4.035967 4.593777 16 17 18 19 16 H 0.000000 17 S 4.837841 0.000000 18 O 6.166271 1.413218 0.000000 19 O 4.334981 1.413409 2.606961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151044 0.8327062 0.8012671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2298809987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 0.000038 0.000050 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) = -0.899492492147E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034784 -0.000117098 0.000059289 2 6 -0.000538251 -0.000134113 0.000614201 3 6 -0.000717613 -0.000141936 0.000713099 4 6 -0.000100269 0.000034994 0.000000300 5 1 -0.000066384 -0.000015637 0.000078097 6 1 0.000012558 -0.000011177 -0.000013356 7 6 -0.000683103 -0.000164914 0.000802029 8 6 -0.001226244 -0.000228873 0.001328203 9 1 -0.000014307 0.000006864 -0.000002903 10 6 -0.000730785 -0.000155421 0.000724143 11 6 -0.000407860 -0.000155938 0.000425940 12 1 -0.000150822 -0.000002489 0.000189271 13 1 -0.000065339 -0.000013014 0.000064474 14 1 -0.000017593 -0.000013322 0.000009645 15 1 0.000020561 -0.000006453 -0.000017176 16 1 0.000050490 -0.000002919 -0.000048529 17 16 0.002347838 0.000033152 -0.002361873 18 8 0.000411092 0.000616659 0.000061532 19 8 0.001910816 0.000471635 -0.002626384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626384 RMS 0.000727548 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445514 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.76040 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714637 2.072200 0.159453 2 6 0 -1.188966 0.880848 0.490362 3 6 0 -1.719571 -0.408805 -0.028549 4 6 0 -2.786098 -0.480740 -0.841983 5 1 0 0.332560 1.757390 1.799074 6 1 0 -1.341997 3.012685 0.536290 7 6 0 -0.039876 0.808046 1.410967 8 6 0 -1.026630 -1.641359 0.391944 9 1 0 -3.173734 -1.412012 -1.229379 10 6 0 -0.000269 -1.627686 1.265558 11 6 0 0.499567 -0.366924 1.797310 12 1 0 -1.387260 -2.572631 -0.047666 13 1 0 0.498262 -2.541083 1.585240 14 1 0 1.330616 -0.414012 2.502539 15 1 0 -2.558668 2.190185 -0.504229 16 1 0 -3.341976 0.380983 -1.181376 17 16 0 1.493648 0.360358 -0.924281 18 8 0 2.764735 0.576039 -0.346514 19 8 0 0.841436 -0.748154 -1.508897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343559 0.000000 3 C 2.488123 1.487957 0.000000 4 C 2.944216 2.485940 1.343253 0.000000 5 H 2.641681 2.189998 3.499121 4.659446 0.000000 6 H 1.079527 2.137817 3.488295 4.023566 2.444285 7 C 2.443193 1.474184 2.524739 3.778688 1.091142 8 C 3.783903 2.529341 1.475185 2.442404 3.921595 9 H 4.024618 3.486262 2.136119 1.080558 5.613442 10 C 4.225125 2.882130 2.473133 3.676691 3.442987 11 C 3.678940 2.473093 2.874037 4.215972 2.130870 12 H 4.660958 3.500759 2.189278 2.638881 5.011717 13 H 5.311512 3.969269 3.474148 4.574215 4.306977 14 H 4.576556 3.474738 3.963594 5.304490 2.491178 15 H 1.080177 2.140014 2.772202 2.701785 3.721789 16 H 2.703011 2.771286 2.141255 1.080164 4.927453 17 S 3.794466 3.077099 3.423262 4.362390 3.273604 18 O 4.749661 4.052780 4.602176 5.672215 3.451755 19 O 4.155875 3.282258 2.977473 3.698012 4.180835 6 7 8 9 10 6 H 0.000000 7 C 2.705737 0.000000 8 C 4.666950 2.830490 0.000000 9 H 5.103998 4.660595 2.700249 0.000000 10 C 4.885194 2.440391 1.347889 4.042537 0.000000 11 C 4.050098 1.349376 2.434854 4.873007 1.456749 12 H 5.615943 3.920718 1.091136 2.436179 2.131014 13 H 5.944004 3.396561 2.135123 4.762398 1.088587 14 H 4.769827 2.136166 3.393759 5.934002 2.185036 15 H 1.799854 3.452911 4.222676 3.725584 4.924804 16 H 3.725070 4.219773 3.453408 1.801511 4.603178 17 S 4.148372 2.829400 3.477229 5.001883 3.313533 18 O 4.856114 3.317893 4.453833 6.324336 3.885927 19 O 4.805631 3.424044 2.810815 4.079268 3.029792 11 12 13 14 15 11 C 0.000000 12 H 3.439360 0.000000 13 H 2.184477 2.494508 0.000000 14 H 1.090966 4.306975 2.461439 0.000000 15 H 4.603118 4.925958 6.007961 5.563185 0.000000 16 H 4.918271 3.718877 5.562378 6.003029 2.084541 17 S 2.987339 4.203631 3.963186 3.517005 4.466092 18 O 3.258244 5.219435 4.311035 3.339761 5.564977 19 O 3.345627 3.229705 3.592498 4.054943 4.604770 16 17 18 19 16 H 0.000000 17 S 4.842497 0.000000 18 O 6.166600 1.412797 0.000000 19 O 4.345475 1.412783 2.608391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081173 0.8264167 0.7971215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7584138451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 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) = -0.938160301286E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.59D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-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 -0.000068756 -0.000104751 0.000098545 2 6 -0.000478380 -0.000119663 0.000536799 3 6 -0.000642239 -0.000124084 0.000630199 4 6 -0.000123919 0.000019472 0.000041328 5 1 -0.000052846 -0.000013336 0.000062063 6 1 0.000007816 -0.000010331 -0.000007074 7 6 -0.000587638 -0.000147818 0.000675811 8 6 -0.001098323 -0.000196272 0.001171634 9 1 -0.000016553 0.000004797 0.000002580 10 6 -0.000715926 -0.000147780 0.000710913 11 6 -0.000412806 -0.000152855 0.000422145 12 1 -0.000132250 -0.000001196 0.000163855 13 1 -0.000067056 -0.000012695 0.000066624 14 1 -0.000021228 -0.000013252 0.000014292 15 1 0.000011914 -0.000005639 -0.000008507 16 1 0.000040531 -0.000004314 -0.000037741 17 16 0.002183326 0.000057315 -0.002204870 18 8 0.000371447 0.000547606 0.000060506 19 8 0.001802886 0.000424797 -0.002399100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399100 RMS 0.000669866 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005203504 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.06358 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715666 2.071227 0.160732 2 6 0 -1.194004 0.879368 0.496166 3 6 0 -1.726209 -0.410055 -0.021542 4 6 0 -2.787857 -0.480682 -0.841488 5 1 0 0.326239 1.755600 1.806432 6 1 0 -1.341205 3.011727 0.535727 7 6 0 -0.046136 0.806342 1.418147 8 6 0 -1.038495 -1.643396 0.404651 9 1 0 -3.176184 -1.411686 -1.228821 10 6 0 -0.008345 -1.629384 1.273549 11 6 0 0.494844 -0.368416 1.802118 12 1 0 -1.405129 -2.575504 -0.028135 13 1 0 0.489075 -2.543009 1.594418 14 1 0 1.327775 -0.415782 2.505029 15 1 0 -2.557916 2.189693 -0.505120 16 1 0 -3.338591 0.381982 -1.186832 17 16 0 1.502638 0.360703 -0.933463 18 8 0 2.768056 0.580551 -0.345859 19 8 0 0.856323 -0.744890 -1.528690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343568 0.000000 3 C 2.487990 1.487910 0.000000 4 C 2.943854 2.485845 1.343278 0.000000 5 H 2.641462 2.189912 3.499156 4.659402 0.000000 6 H 1.079529 2.137800 3.488176 4.023238 2.443955 7 C 2.443022 1.474104 2.524871 3.778812 1.091108 8 C 3.783713 2.529208 1.475033 2.442342 3.921818 9 H 4.024258 3.486193 2.136168 1.080552 5.613503 10 C 4.224669 2.881657 2.472869 3.676763 3.442967 11 C 3.678636 2.472788 2.874117 4.216324 2.130701 12 H 4.660924 3.500800 2.189133 2.638514 5.012158 13 H 5.311075 3.968826 3.473947 4.574399 4.306914 14 H 4.576404 3.474523 3.963637 5.304887 2.491187 15 H 1.080175 2.140042 2.772052 2.701281 3.721566 16 H 2.702474 2.771125 2.141261 1.080167 4.927213 17 S 3.805343 3.095921 3.442546 4.373184 3.291911 18 O 4.752106 4.061554 4.613556 5.678031 3.460573 19 O 4.171305 3.307884 3.008834 3.717809 4.201961 6 7 8 9 10 6 H 0.000000 7 C 2.705474 0.000000 8 C 4.666796 2.830754 0.000000 9 H 5.103661 4.660825 2.700303 0.000000 10 C 4.884752 2.440307 1.347734 4.042827 0.000000 11 C 4.049715 1.349129 2.435080 4.873546 1.456923 12 H 5.615975 3.921158 1.091123 2.435724 2.130852 13 H 5.943555 3.396422 2.135022 4.762846 1.088621 14 H 4.769635 2.136008 3.393797 5.934569 2.185084 15 H 1.799858 3.452775 4.222427 3.725040 4.924360 16 H 3.724556 4.219747 3.453320 1.801495 4.603217 17 S 4.156187 2.850854 3.502045 5.011983 3.333829 18 O 4.855290 3.329021 4.472028 6.331083 3.900602 19 O 4.816961 3.450305 2.852272 4.098250 3.063091 11 12 13 14 15 11 C 0.000000 12 H 3.439617 0.000000 13 H 2.184498 2.494343 0.000000 14 H 1.090918 4.306981 2.461245 0.000000 15 H 4.602892 4.925802 6.007552 5.563101 0.000000 16 H 4.918551 3.718545 5.562550 6.003436 2.083747 17 S 3.005107 4.230371 3.981086 3.529410 4.474011 18 O 3.268308 5.241861 4.326091 3.345841 5.566029 19 O 3.371451 3.273680 3.622418 4.074491 4.616979 16 17 18 19 16 H 0.000000 17 S 4.847901 0.000000 18 O 6.167480 1.412408 0.000000 19 O 4.357065 1.412216 2.609714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012773 0.8201280 0.7928264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2875548089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 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) = -0.973546658662E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097258 -0.000093266 0.000129008 2 6 -0.000425447 -0.000106975 0.000469665 3 6 -0.000573745 -0.000108322 0.000556305 4 6 -0.000143200 0.000008630 0.000073228 5 1 -0.000041832 -0.000011541 0.000048872 6 1 0.000003591 -0.000009412 -0.000001863 7 6 -0.000506830 -0.000132523 0.000570703 8 6 -0.000982040 -0.000168098 0.001030843 9 1 -0.000018343 0.000003332 0.000006823 10 6 -0.000693263 -0.000139337 0.000690222 11 6 -0.000412153 -0.000147871 0.000415586 12 1 -0.000115866 -0.000000476 0.000141161 13 1 -0.000067393 -0.000012004 0.000067174 14 1 -0.000023908 -0.000013028 0.000018064 15 1 0.000004782 -0.000004915 -0.000001569 16 1 0.000031745 -0.000005019 -0.000028653 17 16 0.002033673 0.000076231 -0.002062612 18 8 0.000333982 0.000485108 0.000058719 19 8 0.001693506 0.000379486 -0.002181675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181675 RMS 0.000616851 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971058 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.36677 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717093 2.070258 0.162467 2 6 0 -1.198917 0.877952 0.501718 3 6 0 -1.732714 -0.411239 -0.014802 4 6 0 -2.789945 -0.480713 -0.840568 5 1 0 0.320763 1.753855 1.812732 6 1 0 -1.340926 3.010736 0.535810 7 6 0 -0.052042 0.804660 1.424796 8 6 0 -1.050049 -1.645314 0.416871 9 1 0 -3.179063 -1.411487 -1.227642 10 6 0 -0.016870 -1.631121 1.281956 11 6 0 0.489715 -0.369982 1.807264 12 1 0 -1.422159 -2.578101 -0.009699 13 1 0 0.479077 -2.545026 1.604408 14 1 0 1.324253 -0.417644 2.508172 15 1 0 -2.557917 2.189186 -0.505098 16 1 0 -3.335869 0.382787 -1.191421 17 16 0 1.511781 0.361160 -0.942861 18 8 0 2.771361 0.584928 -0.345152 19 8 0 0.871550 -0.741751 -1.548329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343575 0.000000 3 C 2.487870 1.487866 0.000000 4 C 2.943560 2.485774 1.343300 0.000000 5 H 2.641276 2.189838 3.499182 4.659377 0.000000 6 H 1.079530 2.137779 3.488064 4.022971 2.443663 7 C 2.442869 1.474031 2.524978 3.778912 1.091076 8 C 3.783536 2.529077 1.474894 2.442271 3.921977 9 H 4.023967 3.486143 2.136212 1.080546 5.613558 10 C 4.224242 2.881224 2.472612 3.676750 3.442932 11 C 3.678333 2.472502 2.874164 4.216568 2.130553 12 H 4.660887 3.500812 2.189009 2.638222 5.012471 13 H 5.310670 3.968422 3.473746 4.574473 4.306836 14 H 4.576219 3.474308 3.963646 5.305155 2.491192 15 H 1.080172 2.140068 2.771924 2.700878 3.721376 16 H 2.702038 2.771006 2.141266 1.080169 4.927039 17 S 3.816857 3.114766 3.461884 4.384525 3.309292 18 O 4.755009 4.070155 4.624735 5.684114 3.468182 19 O 4.187516 3.333611 3.040252 3.738397 4.222338 6 7 8 9 10 6 H 0.000000 7 C 2.705234 0.000000 8 C 4.666644 2.830955 0.000000 9 H 5.103388 4.661008 2.700333 0.000000 10 C 4.884332 2.440219 1.347602 4.042991 0.000000 11 C 4.049333 1.348913 2.435270 4.873943 1.457069 12 H 5.615984 3.921488 1.091108 2.435382 2.130722 13 H 5.943132 3.396284 2.134937 4.763130 1.088652 14 H 4.769401 2.135865 3.393822 5.934972 2.185120 15 H 1.799861 3.452653 4.222213 3.724613 4.923944 16 H 3.724143 4.219727 3.453226 1.801477 4.603170 17 S 4.164692 2.871939 3.526725 5.022688 3.354962 18 O 4.855054 3.339551 4.489748 6.338139 3.915685 19 O 4.829063 3.476187 2.893265 4.118112 3.096898 11 12 13 14 15 11 C 0.000000 12 H 3.439826 0.000000 13 H 2.184510 2.494220 0.000000 14 H 1.090870 4.306974 2.461071 0.000000 15 H 4.602653 4.925687 6.007172 5.562967 0.000000 16 H 4.918727 3.718281 5.562605 6.003701 2.083105 17 S 3.023636 4.256530 4.000122 3.542786 4.482829 18 O 3.278819 5.263353 4.341885 3.352720 5.567803 19 O 3.397648 3.316724 3.653162 4.094532 4.630331 16 17 18 19 16 H 0.000000 17 S 4.854066 0.000000 18 O 6.168898 1.412045 0.000000 19 O 4.369707 1.411701 2.610938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945918 0.8138521 0.7883838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8179725231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 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) = -0.100593893949E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119838 -0.000082685 0.000151462 2 6 -0.000379488 -0.000095662 0.000412410 3 6 -0.000512347 -0.000094410 0.000491118 4 6 -0.000157642 0.000001507 0.000096788 5 1 -0.000033175 -0.000010223 0.000038365 6 1 -0.000000025 -0.000008471 0.000002363 7 6 -0.000439709 -0.000119030 0.000485030 8 6 -0.000876725 -0.000143830 0.000905262 9 1 -0.000019582 0.000002343 0.000009906 10 6 -0.000664116 -0.000130130 0.000662610 11 6 -0.000406655 -0.000141105 0.000406127 12 1 -0.000101450 -0.000000136 0.000121137 13 1 -0.000066508 -0.000011023 0.000066260 14 1 -0.000025747 -0.000012643 0.000020961 15 1 -0.000000833 -0.000004274 0.000003774 16 1 0.000024173 -0.000005218 -0.000021133 17 16 0.001897570 0.000090868 -0.001933367 18 8 0.000298550 0.000428714 0.000056017 19 8 0.001583548 0.000335409 -0.001975090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975090 RMS 0.000568110 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004772881 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.66996 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718904 2.069300 0.164629 2 6 0 -1.203727 0.876596 0.507053 3 6 0 -1.739090 -0.412358 -0.008316 4 6 0 -2.792346 -0.480808 -0.839260 5 1 0 0.315995 1.752154 1.818139 6 1 0 -1.341159 3.009726 0.536511 7 6 0 -0.057658 0.803002 1.431002 8 6 0 -1.061289 -1.647119 0.428600 9 1 0 -3.182343 -1.411380 -1.225917 10 6 0 -0.025770 -1.632882 1.290705 11 6 0 0.484211 -0.371608 1.812735 12 1 0 -1.438366 -2.580445 0.007650 13 1 0 0.468403 -2.547105 1.615070 14 1 0 1.320096 -0.419586 2.511941 15 1 0 -2.558612 2.188671 -0.504254 16 1 0 -3.333789 0.383438 -1.195189 17 16 0 1.521089 0.361720 -0.952500 18 8 0 2.774642 0.589167 -0.344397 19 8 0 0.887056 -0.738767 -1.567723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343579 0.000000 3 C 2.487759 1.487825 0.000000 4 C 2.943318 2.485723 1.343318 0.000000 5 H 2.641116 2.189771 3.499203 4.659364 0.000000 6 H 1.079532 2.137755 3.487957 4.022750 2.443403 7 C 2.442735 1.473964 2.525064 3.778992 1.091046 8 C 3.783373 2.528949 1.474769 2.442194 3.922089 9 H 4.023730 3.486107 2.136253 1.080539 5.613608 10 C 4.223850 2.880829 2.472367 3.676680 3.442885 11 C 3.678044 2.472237 2.874188 4.216733 2.130420 12 H 4.660844 3.500799 2.188901 2.637991 5.012690 13 H 5.310300 3.968053 3.473550 4.574473 4.306749 14 H 4.576020 3.474097 3.963631 5.305326 2.491192 15 H 1.080168 2.140093 2.771809 2.700552 3.721212 16 H 2.701683 2.770921 2.141268 1.080170 4.926911 17 S 3.829016 3.133690 3.481300 4.396408 3.325959 18 O 4.758346 4.078603 4.635707 5.690439 3.474773 19 O 4.204440 3.359385 3.071634 3.759681 4.242035 6 7 8 9 10 6 H 0.000000 7 C 2.705018 0.000000 8 C 4.666495 2.831108 0.000000 9 H 5.103165 4.661155 2.700347 0.000000 10 C 4.883940 2.440129 1.347489 4.043069 0.000000 11 C 4.048968 1.348721 2.435432 4.874234 1.457192 12 H 5.615973 3.921733 1.091093 2.435130 2.130618 13 H 5.942741 3.396150 2.134864 4.763300 1.088679 14 H 4.769150 2.135733 3.393839 5.935251 2.185146 15 H 1.799865 3.452545 4.222023 3.724273 4.923560 16 H 3.723808 4.219710 3.453131 1.801458 4.603065 17 S 4.173914 2.892794 3.551274 5.033976 3.376860 18 O 4.855402 3.349580 4.506979 6.345466 3.931077 19 O 4.841895 3.501698 2.933676 4.138749 3.131023 11 12 13 14 15 11 C 0.000000 12 H 3.439999 0.000000 13 H 2.184516 2.494129 0.000000 14 H 1.090823 4.306959 2.460914 0.000000 15 H 4.602417 4.925593 6.006824 5.562807 0.000000 16 H 4.918824 3.718071 5.562581 6.003859 2.082585 17 S 3.042928 4.282125 4.020177 3.557133 4.492509 18 O 3.289738 5.283920 4.358262 3.360350 5.570240 19 O 3.424119 3.358744 3.684498 4.114980 4.644728 16 17 18 19 16 H 0.000000 17 S 4.860989 0.000000 18 O 6.170827 1.411707 0.000000 19 O 4.383339 1.411230 2.612072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880644 0.8075995 0.7837971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3502394738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 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) = -0.103559574444E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136526 -0.000073018 0.000166879 2 6 -0.000340222 -0.000085408 0.000364337 3 6 -0.000457913 -0.000082120 0.000434137 4 6 -0.000167193 -0.000002745 0.000113014 5 1 -0.000026631 -0.000009293 0.000030313 6 1 -0.000002996 -0.000007550 0.000005683 7 6 -0.000385078 -0.000107184 0.000416804 8 6 -0.000781723 -0.000122953 0.000794067 9 1 -0.000020244 0.000001714 0.000011957 10 6 -0.000629885 -0.000120307 0.000629075 11 6 -0.000397196 -0.000132832 0.000394053 12 1 -0.000088787 -0.000000031 0.000103643 13 1 -0.000064565 -0.000009861 0.000064075 14 1 -0.000026861 -0.000012101 0.000023041 15 1 -0.000005022 -0.000003702 0.000007706 16 1 0.000017798 -0.000005065 -0.000015022 17 16 0.001773708 0.000102000 -0.001815509 18 8 0.000265025 0.000377947 0.000052329 19 8 0.001474311 0.000292509 -0.001780582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815509 RMS 0.000523325 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629735 at pt 71 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.97316 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721075 2.068359 0.167180 2 6 0 -1.208462 0.875299 0.512216 3 6 0 -1.745345 -0.413413 -0.002066 4 6 0 -2.795038 -0.480942 -0.837608 5 1 0 0.311774 1.750492 1.822849 6 1 0 -1.341888 3.008708 0.537790 7 6 0 -0.063062 0.801369 1.436870 8 6 0 -1.072211 -1.648814 0.439842 9 1 0 -3.185981 -1.411331 -1.223733 10 6 0 -0.034963 -1.634650 1.299715 11 6 0 0.478364 -0.373279 1.818514 12 1 0 -1.453777 -2.582557 0.023936 13 1 0 0.457199 -2.549215 1.626246 14 1 0 1.315354 -0.421593 2.516301 15 1 0 -2.559924 2.188158 -0.502696 16 1 0 -3.332319 0.383972 -1.198194 17 16 0 1.530575 0.362377 -0.962407 18 8 0 2.777889 0.593265 -0.343600 19 8 0 0.902783 -0.735972 -1.586795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343582 0.000000 3 C 2.487654 1.487787 0.000000 4 C 2.943116 2.485687 1.343334 0.000000 5 H 2.640976 2.189711 3.499219 4.659357 0.000000 6 H 1.079533 2.137730 3.487855 4.022564 2.443170 7 C 2.442618 1.473903 2.525135 3.779056 1.091016 8 C 3.783218 2.528823 1.474655 2.442117 3.922168 9 H 4.023534 3.486083 2.136291 1.080533 5.613650 10 C 4.223492 2.880468 2.472137 3.676576 3.442830 11 C 3.677775 2.471991 2.874196 4.216840 2.130299 12 H 4.660793 3.500767 2.188807 2.637807 5.012841 13 H 5.309966 3.967718 3.473363 4.574427 4.306655 14 H 4.575820 3.473892 3.963599 5.305427 2.491185 15 H 1.080163 2.140116 2.771704 2.700285 3.721069 16 H 2.701390 2.770861 2.141268 1.080171 4.926812 17 S 3.841819 3.152765 3.500823 4.408819 3.342153 18 O 4.762087 4.086925 4.646471 5.696971 3.480574 19 O 4.222005 3.385173 3.102901 3.781561 4.261157 6 7 8 9 10 6 H 0.000000 7 C 2.704826 0.000000 8 C 4.666350 2.831226 0.000000 9 H 5.102978 4.661273 2.700352 0.000000 10 C 4.883580 2.440038 1.347392 4.043090 0.000000 11 C 4.048630 1.348551 2.435571 4.874447 1.457297 12 H 5.615943 3.921916 1.091076 2.434950 2.130534 13 H 5.942386 3.396019 2.134800 4.763394 1.088704 14 H 4.768900 2.135612 3.393850 5.935440 2.185164 15 H 1.799868 3.452451 4.221850 3.723998 4.923208 16 H 3.723532 4.219694 3.453037 1.801438 4.602927 17 S 4.183862 2.913575 3.575707 5.045813 3.399444 18 O 4.856313 3.359223 4.523711 6.353013 3.946672 19 O 4.855413 3.526871 2.973405 4.160038 3.165269 11 12 13 14 15 11 C 0.000000 12 H 3.440144 0.000000 13 H 2.184517 2.494061 0.000000 14 H 1.090776 4.306940 2.460772 0.000000 15 H 4.602191 4.925508 6.006507 5.562636 0.000000 16 H 4.918867 3.717905 5.562508 6.003937 2.082161 17 S 3.062981 4.307187 4.041116 3.572441 4.502998 18 O 3.301023 5.303576 4.375050 3.368676 5.573261 19 O 3.450768 3.399663 3.716184 4.135752 4.660059 16 17 18 19 16 H 0.000000 17 S 4.868654 0.000000 18 O 6.173230 1.411391 0.000000 19 O 4.397883 1.410798 2.613125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816944 0.8013798 0.7790714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8848014037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 0.000017 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) = -0.106275223155E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147734 -0.000064222 0.000176299 2 6 -0.000307123 -0.000075998 0.000324568 3 6 -0.000410065 -0.000071216 0.000384702 4 6 -0.000172138 -0.000004838 0.000123049 5 1 -0.000021908 -0.000008625 0.000024439 6 1 -0.000005343 -0.000006672 0.000008220 7 6 -0.000341596 -0.000096704 0.000363860 8 6 -0.000696264 -0.000104979 0.000696145 9 1 -0.000020361 0.000001343 0.000013132 10 6 -0.000591996 -0.000110077 0.000590962 11 6 -0.000384653 -0.000123463 0.000379889 12 1 -0.000077688 -0.000000063 0.000088487 13 1 -0.000061756 -0.000008625 0.000060877 14 1 -0.000027376 -0.000011428 0.000024399 15 1 -0.000007938 -0.000003190 0.000010402 16 1 0.000012550 -0.000004684 -0.000010139 17 16 0.001660884 0.000110160 -0.001707587 18 8 0.000233269 0.000332331 0.000047651 19 8 0.001367238 0.000250949 -0.001599357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707587 RMS 0.000482244 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563299 at pt 71 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 7.27636 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723576 2.067441 0.170083 2 6 0 -1.213157 0.874059 0.517260 3 6 0 -1.751495 -0.414404 0.003976 4 6 0 -2.797990 -0.481095 -0.835658 5 1 0 0.307924 1.748864 1.827075 6 1 0 -1.343086 3.007693 0.539608 7 6 0 -0.068338 0.799764 1.442512 8 6 0 -1.082817 -1.650402 0.450607 9 1 0 -3.189919 -1.411310 -1.221180 10 6 0 -0.044370 -1.636405 1.308904 11 6 0 0.472204 -0.374977 1.824581 12 1 0 -1.468421 -2.584458 0.039195 13 1 0 0.445616 -2.551327 1.637772 14 1 0 1.310075 -0.423648 2.521212 15 1 0 -2.561760 2.187657 -0.500541 16 1 0 -3.331414 0.384422 -1.200499 17 16 0 1.540249 0.363120 -0.972607 18 8 0 2.781089 0.597219 -0.342769 19 8 0 0.918677 -0.733397 -1.605478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343585 0.000000 3 C 2.487555 1.487752 0.000000 4 C 2.942943 2.485664 1.343349 0.000000 5 H 2.640853 2.189654 3.499232 4.659352 0.000000 6 H 1.079534 2.137703 3.487757 4.022405 2.442960 7 C 2.442518 1.473846 2.525195 3.779108 1.090987 8 C 3.783071 2.528702 1.474551 2.442043 3.922223 9 H 4.023367 3.486068 2.136327 1.080525 5.613685 10 C 4.223165 2.880138 2.471922 3.676453 3.442770 11 C 3.677529 2.471765 2.874194 4.216907 2.130187 12 H 4.660730 3.500721 2.188723 2.637662 5.012943 13 H 5.309663 3.967410 3.473186 4.574352 4.306557 14 H 4.575628 3.473697 3.963556 5.305476 2.491173 15 H 1.080158 2.140138 2.771604 2.700063 3.720944 16 H 2.701146 2.770822 2.141268 1.080171 4.926732 17 S 3.855257 3.172066 3.520487 4.421738 3.358144 18 O 4.766192 4.095155 4.657030 5.703668 3.485837 19 O 4.240144 3.410960 3.133994 3.803932 4.279844 6 7 8 9 10 6 H 0.000000 7 C 2.704656 0.000000 8 C 4.666209 2.831317 0.000000 9 H 5.102818 4.661370 2.700355 0.000000 10 C 4.883249 2.439948 1.347309 4.043076 0.000000 11 C 4.048319 1.348399 2.435694 4.874606 1.457386 12 H 5.615895 3.922052 1.091060 2.434827 2.130465 13 H 5.942063 3.395893 2.134744 4.763440 1.088725 14 H 4.768660 2.135499 3.393857 5.935564 2.185177 15 H 1.799871 3.452369 4.221688 3.723770 4.922885 16 H 3.723300 4.219678 3.452948 1.801417 4.602771 17 S 4.194542 2.934453 3.600039 5.058149 3.422632 18 O 4.857756 3.368604 4.539936 6.360718 3.962363 19 O 4.869572 3.551765 3.012368 4.181844 3.199454 11 12 13 14 15 11 C 0.000000 12 H 3.440267 0.000000 13 H 2.184515 2.494009 0.000000 14 H 1.090730 4.306919 2.460645 0.000000 15 H 4.601980 4.925423 6.006218 5.562465 0.000000 16 H 4.918872 3.717774 5.562406 6.003960 2.081817 17 S 3.083791 4.331749 4.062795 3.588699 4.514229 18 O 3.312631 5.322340 4.392075 3.377638 5.576775 19 O 3.477515 3.439421 3.747977 4.156767 4.676205 16 17 18 19 16 H 0.000000 17 S 4.877037 0.000000 18 O 6.176057 1.411093 0.000000 19 O 4.413254 1.410400 2.614106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754772 0.7952003 0.7742136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4219796727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 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) = -0.108762515970E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 -0.000154138 -0.000056213 0.000180800 2 6 -0.000279507 -0.000067292 0.000292096 3 6 -0.000368214 -0.000061477 0.000342061 4 6 -0.000173015 -0.000005356 0.000128076 5 1 -0.000018708 -0.000008084 0.000020449 6 1 -0.000007121 -0.000005848 0.000010090 7 6 -0.000307777 -0.000087288 0.000323905 8 6 -0.000619565 -0.000089461 0.000610188 9 1 -0.000019993 0.000001148 0.000013583 10 6 -0.000551808 -0.000099701 0.000549781 11 6 -0.000369930 -0.000113420 0.000364367 12 1 -0.000067932 -0.000000156 0.000075426 13 1 -0.000058272 -0.000007414 0.000056942 14 1 -0.000027421 -0.000010654 0.000025177 15 1 -0.000009780 -0.000002725 0.000012059 16 1 0.000008305 -0.000004167 -0.000006289 17 16 0.001557951 0.000115692 -0.001608384 18 8 0.000203204 0.000291432 0.000042083 19 8 0.001263722 0.000210982 -0.001432411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608384 RMS 0.000444660 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595172 at pt 95 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.57956 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726373 2.066556 0.173301 2 6 0 -1.217848 0.872877 0.522238 3 6 0 -1.757550 -0.415330 0.009835 4 6 0 -2.801168 -0.481247 -0.833454 5 1 0 0.304262 1.747266 1.831043 6 1 0 -1.344722 3.006692 0.541923 7 6 0 -0.073575 0.798192 1.448049 8 6 0 -1.093105 -1.651885 0.460905 9 1 0 -3.194092 -1.411292 -1.218350 10 6 0 -0.053912 -1.638131 1.318187 11 6 0 0.465757 -0.376685 1.830923 12 1 0 -1.482321 -2.586164 0.053464 13 1 0 0.433802 -2.553413 1.649485 14 1 0 1.304305 -0.425730 2.526642 15 1 0 -2.564022 2.187180 -0.497910 16 1 0 -3.331029 0.384817 -1.202169 17 16 0 1.550120 0.363939 -0.983125 18 8 0 2.784231 0.601028 -0.341915 19 8 0 0.934690 -0.731078 -1.623724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343587 0.000000 3 C 2.487459 1.487720 0.000000 4 C 2.942795 2.485650 1.343362 0.000000 5 H 2.640745 2.189600 3.499241 4.659347 0.000000 6 H 1.079535 2.137675 3.487661 4.022265 2.442772 7 C 2.442432 1.473792 2.525246 3.779151 1.090957 8 C 3.782928 2.528585 1.474456 2.441974 3.922262 9 H 4.023222 3.486060 2.136359 1.080518 5.613712 10 C 4.222866 2.879834 2.471722 3.676324 3.442705 11 C 3.677305 2.471556 2.874187 4.216947 2.130082 12 H 4.660657 3.500665 2.188647 2.637548 5.013011 13 H 5.309387 3.967127 3.473021 4.574264 4.306458 14 H 4.575447 3.473510 3.963506 5.305491 2.491155 15 H 1.080152 2.140158 2.771508 2.699875 3.720833 16 H 2.700941 2.770797 2.141267 1.080171 4.926660 17 S 3.869320 3.191673 3.540326 4.435138 3.374210 18 O 4.770615 4.103327 4.667385 5.710482 3.490824 19 O 4.258793 3.436749 3.164864 3.826693 4.298260 6 7 8 9 10 6 H 0.000000 7 C 2.704506 0.000000 8 C 4.666071 2.831390 0.000000 9 H 5.102677 4.661451 2.700357 0.000000 10 C 4.882946 2.439860 1.347236 4.043044 0.000000 11 C 4.048036 1.348261 2.435803 4.874728 1.457463 12 H 5.615832 3.922154 1.091043 2.434747 2.130409 13 H 5.941768 3.395771 2.134694 4.763458 1.088744 14 H 4.768435 2.135393 3.393862 5.935644 2.185184 15 H 1.799874 3.452299 4.221532 3.723576 4.922587 16 H 3.723104 4.219661 3.452864 1.801394 4.602609 17 S 4.205951 2.955599 3.624280 5.070929 3.446337 18 O 4.859696 3.377855 4.555641 6.368509 3.978043 19 O 4.884329 3.576458 3.050494 4.204029 3.233406 11 12 13 14 15 11 C 0.000000 12 H 3.440373 0.000000 13 H 2.184510 2.493969 0.000000 14 H 1.090685 4.306897 2.460531 0.000000 15 H 4.601785 4.925332 6.005952 5.562298 0.000000 16 H 4.918853 3.717669 5.562291 6.003944 2.081536 17 S 3.105355 4.355837 4.085063 3.605892 4.526124 18 O 3.324525 5.340222 4.409159 3.387186 5.580683 19 O 3.504294 3.477965 3.779641 4.177964 4.693045 16 17 18 19 16 H 0.000000 17 S 4.886106 0.000000 18 O 6.179254 1.410812 0.000000 19 O 4.429367 1.410030 2.615022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694042 0.7890669 0.7692323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9619897613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 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) = -0.111041704218E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-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 -0.000156568 -0.000048897 0.000181437 2 6 -0.000256595 -0.000059186 0.000265863 3 6 -0.000331635 -0.000052714 0.000305366 4 6 -0.000170538 -0.000004770 0.000129265 5 1 -0.000016727 -0.000007560 0.000018020 6 1 -0.000008413 -0.000005084 0.000011419 7 6 -0.000282120 -0.000078642 0.000294701 8 6 -0.000550731 -0.000075989 0.000534799 9 1 -0.000019231 0.000001065 0.000013472 10 6 -0.000510566 -0.000089409 0.000507044 11 6 -0.000353893 -0.000103110 0.000348299 12 1 -0.000059344 -0.000000281 0.000064186 13 1 -0.000054305 -0.000006304 0.000052533 14 1 -0.000027123 -0.000009815 0.000025520 15 1 -0.000010751 -0.000002298 0.000012866 16 1 0.000004924 -0.000003571 -0.000003286 17 16 0.001463909 0.000118762 -0.001516899 18 8 0.000174696 0.000254846 0.000035748 19 8 0.001165012 0.000172956 -0.001280354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516899 RMS 0.000410398 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004744989 at pt 95 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.88277 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729431 2.065713 0.176796 2 6 0 -1.222570 0.871755 0.527205 3 6 0 -1.763522 -0.416187 0.015538 4 6 0 -2.804536 -0.481381 -0.831039 5 1 0 0.300608 1.745696 1.834977 6 1 0 -1.346762 3.005718 0.544697 7 6 0 -0.078861 0.796657 1.453599 8 6 0 -1.103069 -1.653261 0.470744 9 1 0 -3.198428 -1.411256 -1.215331 10 6 0 -0.063509 -1.639808 1.327486 11 6 0 0.459046 -0.378384 1.837530 12 1 0 -1.495488 -2.587686 0.066770 13 1 0 0.421903 -2.555445 1.661227 14 1 0 1.298080 -0.427820 2.532563 15 1 0 -2.566608 2.186739 -0.494920 16 1 0 -3.331118 0.385181 -1.203260 17 16 0 1.560194 0.364821 -0.993979 18 8 0 2.787298 0.604688 -0.341049 19 8 0 0.950778 -0.729048 -1.641495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343588 0.000000 3 C 2.487366 1.487692 0.000000 4 C 2.942663 2.485643 1.343374 0.000000 5 H 2.640651 2.189546 3.499247 4.659338 0.000000 6 H 1.079536 2.137646 3.487568 4.022141 2.442602 7 C 2.442358 1.473742 2.525290 3.779187 1.090927 8 C 3.782790 2.528473 1.474369 2.441912 3.922289 9 H 4.023094 3.486056 2.136389 1.080509 5.613732 10 C 4.222590 2.879552 2.471538 3.676196 3.442639 11 C 3.677102 2.471362 2.874177 4.216970 2.129983 12 H 4.660574 3.500602 2.188578 2.637458 5.013055 13 H 5.309131 3.966863 3.472867 4.574171 4.306358 14 H 4.575278 3.473332 3.963453 5.305483 2.491134 15 H 1.080146 2.140177 2.771414 2.699713 3.720735 16 H 2.700767 2.770783 2.141265 1.080170 4.926594 17 S 3.883991 3.211661 3.560364 4.448986 3.390630 18 O 4.775311 4.111475 4.677532 5.717363 3.495800 19 O 4.277895 3.462552 3.195476 3.849748 4.316589 6 7 8 9 10 6 H 0.000000 7 C 2.704372 0.000000 8 C 4.665934 2.831449 0.000000 9 H 5.102552 4.661520 2.700360 0.000000 10 C 4.882664 2.439774 1.347172 4.043003 0.000000 11 C 4.047778 1.348135 2.435902 4.874823 1.457531 12 H 5.615755 3.922232 1.091026 2.434702 2.130362 13 H 5.941494 3.395653 2.134649 4.763460 1.088761 14 H 4.768227 2.135292 3.393865 5.935693 2.185188 15 H 1.799877 3.452237 4.221380 3.723407 4.922309 16 H 3.722935 4.219644 3.452787 1.801371 4.602448 17 S 4.218087 2.977184 3.648429 5.084087 3.470468 18 O 4.862092 3.387105 4.570809 6.376309 3.993604 19 O 4.899653 3.601047 3.087718 4.226456 3.266972 11 12 13 14 15 11 C 0.000000 12 H 3.440466 0.000000 13 H 2.184504 2.493937 0.000000 14 H 1.090639 4.306876 2.460427 0.000000 15 H 4.601604 4.925233 6.005704 5.562139 0.000000 16 H 4.918819 3.717587 5.562170 6.003901 2.081305 17 S 3.127671 4.379461 4.107771 3.624015 4.538606 18 O 3.336674 5.357221 4.426132 3.397277 5.584878 19 O 3.531059 3.515241 3.810958 4.199300 4.710461 16 17 18 19 16 H 0.000000 17 S 4.895830 0.000000 18 O 6.182767 1.410545 0.000000 19 O 4.446143 1.409686 2.615878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634642 0.7829837 0.7641388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5049830509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 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) = -0.113131905981E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-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 -0.000155895 -0.000042177 0.000179199 2 6 -0.000237582 -0.000051609 0.000244808 3 6 -0.000299581 -0.000044759 0.000273790 4 6 -0.000165472 -0.000003438 0.000127668 5 1 -0.000015684 -0.000006977 0.000016842 6 1 -0.000009314 -0.000004377 0.000012325 7 6 -0.000263160 -0.000070541 0.000274139 8 6 -0.000488861 -0.000064229 0.000468582 9 1 -0.000018174 0.000001044 0.000012954 10 6 -0.000469354 -0.000079406 0.000464122 11 6 -0.000337325 -0.000092855 0.000332452 12 1 -0.000051749 -0.000000423 0.000054494 13 1 -0.000050037 -0.000005346 0.000047891 14 1 -0.000026601 -0.000008941 0.000025577 15 1 -0.000011049 -0.000001901 0.000013013 16 1 0.000002250 -0.000002935 -0.000000956 17 16 0.001377861 0.000119444 -0.001432323 18 8 0.000147613 0.000222200 0.000028803 19 8 0.001072115 0.000137225 -0.001143378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432323 RMS 0.000379290 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005032479 at pt 95 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.18598 # 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 -1.732716 2.064921 0.180534 2 6 0 -1.227356 0.870699 0.532213 3 6 0 -1.769418 -0.416971 0.021110 4 6 0 -2.808058 -0.481483 -0.828448 5 1 0 0.296787 1.744157 1.839096 6 1 0 -1.349176 3.004783 0.547896 7 6 0 -0.084279 0.795167 1.459278 8 6 0 -1.112692 -1.654528 0.480123 9 1 0 -3.202858 -1.411184 -1.212204 10 6 0 -0.073088 -1.641418 1.336729 11 6 0 0.452087 -0.380056 1.844399 12 1 0 -1.507918 -2.589032 0.079126 13 1 0 0.410058 -2.557401 1.672850 14 1 0 1.291425 -0.429896 2.538965 15 1 0 -2.569421 2.186347 -0.491686 16 1 0 -3.331640 0.385535 -1.203821 17 16 0 1.570473 0.365748 -1.005187 18 8 0 2.790271 0.608199 -0.340181 19 8 0 0.966902 -0.727338 -1.658771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343589 0.000000 3 C 2.487277 1.487666 0.000000 4 C 2.942546 2.485641 1.343385 0.000000 5 H 2.640567 2.189493 3.499249 4.659326 0.000000 6 H 1.079536 2.137616 3.487478 4.022028 2.442451 7 C 2.442295 1.473695 2.525331 3.779219 1.090896 8 C 3.782655 2.528365 1.474290 2.441855 3.922308 9 H 4.022976 3.486056 2.136416 1.080500 5.613744 10 C 4.222333 2.879290 2.471368 3.676071 3.442571 11 C 3.676917 2.471183 2.874166 4.216982 2.129889 12 H 4.660482 3.500534 2.188515 2.637389 5.013081 13 H 5.308893 3.966616 3.472723 4.574079 4.306259 14 H 4.575122 3.473163 3.963398 5.305459 2.491110 15 H 1.080139 2.140196 2.771322 2.699568 3.720648 16 H 2.700617 2.770778 2.141263 1.080168 4.926528 17 S 3.899254 3.232092 3.580615 4.463246 3.407672 18 O 4.780229 4.119624 4.687458 5.724255 3.501016 19 O 4.297405 3.488395 3.225797 3.873009 4.335022 6 7 8 9 10 6 H 0.000000 7 C 2.704252 0.000000 8 C 4.665801 2.831499 0.000000 9 H 5.102436 4.661581 2.700367 0.000000 10 C 4.882401 2.439691 1.347117 4.042961 0.000000 11 C 4.047542 1.348019 2.435993 4.874902 1.457591 12 H 5.615667 3.922292 1.091009 2.434683 2.130323 13 H 5.941238 3.395541 2.134607 4.763456 1.088775 14 H 4.768034 2.135197 3.393868 5.935721 2.185189 15 H 1.799880 3.452183 4.221231 3.723253 4.922049 16 H 3.722786 4.219626 3.452717 1.801347 4.602292 17 S 4.230948 2.999365 3.672470 5.097552 3.494936 18 O 4.864906 3.396476 4.585407 6.384037 4.008944 19 O 4.915519 3.625636 3.123981 4.248996 3.300021 11 12 13 14 15 11 C 0.000000 12 H 3.440550 0.000000 13 H 2.184497 2.493910 0.000000 14 H 1.090594 4.306855 2.460333 0.000000 15 H 4.601437 4.925125 6.005468 5.561988 0.000000 16 H 4.918776 3.717521 5.562051 6.003841 2.081115 17 S 3.150738 4.402607 4.130768 3.643066 4.551591 18 O 3.349051 5.373317 4.442830 3.407883 5.589257 19 O 3.557785 3.551186 3.841732 4.220755 4.728342 16 17 18 19 16 H 0.000000 17 S 4.906175 0.000000 18 O 6.186538 1.410292 0.000000 19 O 4.463510 1.409365 2.616680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576434 0.7769544 0.7589468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0510901367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 0.000011 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) = -0.115051265233E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152950 -0.000035978 0.000174958 2 6 -0.000221712 -0.000044512 0.000227949 3 6 -0.000271312 -0.000037470 0.000246530 4 6 -0.000158577 -0.000001639 0.000124217 5 1 -0.000015334 -0.000006301 0.000016618 6 1 -0.000009920 -0.000003727 0.000012916 7 6 -0.000249525 -0.000062830 0.000260308 8 6 -0.000433091 -0.000053897 0.000410233 9 1 -0.000016919 0.000001056 0.000012162 10 6 -0.000429069 -0.000069840 0.000422177 11 6 -0.000320903 -0.000082899 0.000317463 12 1 -0.000044990 -0.000000574 0.000046094 13 1 -0.000045631 -0.000004556 0.000043216 14 1 -0.000025960 -0.000008061 0.000025469 15 1 -0.000010843 -0.000001530 0.000012674 16 1 0.000000137 -0.000002280 0.000000855 17 16 0.001299029 0.000117803 -0.001353992 18 8 0.000121815 0.000193148 0.000021413 19 8 0.000985754 0.000104087 -0.001021260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353992 RMS 0.000351168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005473539 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.48918 # 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 -1.736195 2.064190 0.184485 2 6 0 -1.232230 0.869715 0.537307 3 6 0 -1.775236 -0.417675 0.026566 4 6 0 -2.811697 -0.481539 -0.825714 5 1 0 0.292638 1.742655 1.843600 6 1 0 -1.351939 3.003898 0.551495 7 6 0 -0.089906 0.793734 1.465193 8 6 0 -1.121953 -1.655681 0.489035 9 1 0 -3.207314 -1.411059 -1.209039 10 6 0 -0.082578 -1.642945 1.345849 11 6 0 0.444891 -0.381681 1.851534 12 1 0 -1.519587 -2.590208 0.090528 13 1 0 0.398392 -2.559258 1.684225 14 1 0 1.284353 -0.431937 2.545851 15 1 0 -2.572369 2.186015 -0.488311 16 1 0 -3.332561 0.385897 -1.203885 17 16 0 1.580951 0.366700 -1.016755 18 8 0 2.793128 0.611559 -0.339323 19 8 0 0.983027 -0.725979 -1.675543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343591 0.000000 3 C 2.487190 1.487644 0.000000 4 C 2.942438 2.485644 1.343395 0.000000 5 H 2.640495 2.189440 3.499249 4.659310 0.000000 6 H 1.079537 2.137585 3.487390 4.021923 2.442316 7 C 2.442240 1.473651 2.525370 3.779248 1.090864 8 C 3.782524 2.528263 1.474217 2.441805 3.922321 9 H 4.022867 3.486059 2.136441 1.080490 5.613749 10 C 4.222092 2.879044 2.471211 3.675954 3.442503 11 C 3.676748 2.471016 2.874155 4.216989 2.129800 12 H 4.660383 3.500464 2.188458 2.637335 5.013095 13 H 5.308667 3.966384 3.472588 4.573990 4.306162 14 H 4.574976 3.473001 3.963343 5.305425 2.491085 15 H 1.080131 2.140213 2.771231 2.699438 3.720571 16 H 2.700486 2.770779 2.141261 1.080165 4.926462 17 S 3.915088 3.253018 3.601077 4.477875 3.425585 18 O 4.785319 4.127788 4.697142 5.731099 3.506705 19 O 4.317282 3.514301 3.255801 3.896395 4.353752 6 7 8 9 10 6 H 0.000000 7 C 2.704144 0.000000 8 C 4.665669 2.831543 0.000000 9 H 5.102327 4.661636 2.700375 0.000000 10 C 4.882153 2.439610 1.347068 4.042919 0.000000 11 C 4.047326 1.347913 2.436078 4.874969 1.457644 12 H 5.615569 3.922340 1.090991 2.434684 2.130290 13 H 5.940996 3.395433 2.134567 4.763449 1.088788 14 H 4.767856 2.135107 3.393869 5.935735 2.185188 15 H 1.799882 3.452136 4.221084 3.723110 4.921802 16 H 3.722653 4.219610 3.452652 1.801323 4.602144 17 S 4.244533 3.022282 3.696366 5.111251 3.519645 18 O 4.868102 3.406075 4.599392 6.391611 4.023962 19 O 4.931911 3.650333 3.159222 4.271524 3.332439 11 12 13 14 15 11 C 0.000000 12 H 3.440626 0.000000 13 H 2.184490 2.493887 0.000000 14 H 1.090549 4.306835 2.460248 0.000000 15 H 4.601282 4.925009 6.005244 5.561845 0.000000 16 H 4.918730 3.717469 5.561935 6.003771 2.080953 17 S 3.174554 4.425237 4.153910 3.663052 4.565000 18 O 3.361636 5.388468 4.459101 3.418993 5.593716 19 O 3.584468 3.585727 3.871789 4.242337 4.746585 16 17 18 19 16 H 0.000000 17 S 4.917111 0.000000 18 O 6.190513 1.410050 0.000000 19 O 4.481409 1.409064 2.617432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519273 0.7709823 0.7536726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6004700157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 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) = -0.116816988941E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148446 -0.000030238 0.000169443 2 6 -0.000208319 -0.000037864 0.000214408 3 6 -0.000246183 -0.000030760 0.000222875 4 6 -0.000150530 0.000000436 0.000119660 5 1 -0.000015486 -0.000005532 0.000017085 6 1 -0.000010305 -0.000003128 0.000013275 7 6 -0.000239984 -0.000055437 0.000251548 8 6 -0.000382632 -0.000044756 0.000358593 9 1 -0.000015545 0.000001087 0.000011209 10 6 -0.000390401 -0.000060803 0.000382101 11 6 -0.000305138 -0.000073407 0.000303766 12 1 -0.000038932 -0.000000722 0.000038771 13 1 -0.000041230 -0.000003932 0.000038666 14 1 -0.000025286 -0.000007197 0.000025300 15 1 -0.000010284 -0.000001184 0.000012011 16 1 -0.000001551 -0.000001624 0.000002279 17 16 0.001226648 0.000113931 -0.001281327 18 8 0.000097250 0.000167384 0.000013777 19 8 0.000906355 0.000073747 -0.000913439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281327 RMS 0.000325844 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006068634 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 8.79239 # 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 -1.739840 2.063532 0.188623 2 6 0 -1.237214 0.868811 0.542526 3 6 0 -1.780970 -0.418293 0.031918 4 6 0 -2.815423 -0.481537 -0.822860 5 1 0 0.288021 1.741199 1.848670 6 1 0 -1.355030 3.003076 0.555472 7 6 0 -0.095810 0.792368 1.471438 8 6 0 -1.130816 -1.656714 0.497465 9 1 0 -3.211731 -1.410870 -1.205896 10 6 0 -0.091914 -1.644372 1.354789 11 6 0 0.437464 -0.383241 1.858948 12 1 0 -1.530455 -2.591215 0.100955 13 1 0 0.387023 -2.560996 1.695236 14 1 0 1.276868 -0.433921 2.553234 15 1 0 -2.575370 2.185756 -0.484887 16 1 0 -3.333855 0.386282 -1.203474 17 16 0 1.591618 0.367654 -1.028685 18 8 0 2.795841 0.614765 -0.338486 19 8 0 0.999125 -0.724995 -1.691815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343592 0.000000 3 C 2.487107 1.487624 0.000000 4 C 2.942337 2.485651 1.343405 0.000000 5 H 2.640431 2.189387 3.499245 4.659291 0.000000 6 H 1.079537 2.137554 3.487305 4.021824 2.442194 7 C 2.442193 1.473610 2.525407 3.779277 1.090830 8 C 3.782396 2.528167 1.474151 2.441761 3.922330 9 H 4.022762 3.486064 2.136462 1.080480 5.613749 10 C 4.221866 2.878814 2.471066 3.675845 3.442435 11 C 3.676593 2.470859 2.874146 4.216993 2.129715 12 H 4.660279 3.500393 2.188405 2.637294 5.013101 13 H 5.308454 3.966164 3.472463 4.573906 4.306069 14 H 4.574842 3.472847 3.963288 5.305386 2.491059 15 H 1.080123 2.140230 2.771142 2.699315 3.720501 16 H 2.700367 2.770785 2.141258 1.080161 4.926395 17 S 3.931470 3.274470 3.621732 4.492827 3.444585 18 O 4.790530 4.135971 4.706549 5.737837 3.513071 19 O 4.337495 3.540298 3.285460 3.919838 4.372965 6 7 8 9 10 6 H 0.000000 7 C 2.704045 0.000000 8 C 4.665541 2.831583 0.000000 9 H 5.102222 4.661689 2.700386 0.000000 10 C 4.881919 2.439533 1.347024 4.042881 0.000000 11 C 4.047126 1.347813 2.436159 4.875030 1.457693 12 H 5.615465 3.922380 1.090974 2.434700 2.130261 13 H 5.940766 3.395329 2.134530 4.763443 1.088800 14 H 4.767692 2.135020 3.393870 5.935740 2.185183 15 H 1.799885 3.452095 4.220940 3.722974 4.921569 16 H 3.722532 4.219597 3.452594 1.801299 4.602004 17 S 4.258842 3.046048 3.720060 5.125106 3.544499 18 O 4.871644 3.415993 4.612707 6.398947 4.038565 19 O 4.948823 3.675247 3.193383 4.293932 3.364137 11 12 13 14 15 11 C 0.000000 12 H 3.440696 0.000000 13 H 2.184482 2.493866 0.000000 14 H 1.090505 4.306815 2.460170 0.000000 15 H 4.601139 4.924887 6.005029 5.561711 0.000000 16 H 4.918682 3.717429 5.561825 6.003695 2.080811 17 S 3.199115 4.447283 4.177054 3.683983 4.578756 18 O 3.374415 5.402615 4.474806 3.430607 5.598157 19 O 3.611119 3.618781 3.900985 4.264072 4.765098 16 17 18 19 16 H 0.000000 17 S 4.928608 0.000000 18 O 6.194641 1.409820 0.000000 19 O 4.499792 1.408784 2.618138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463012 0.7650710 0.7483347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1533391525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 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) = -0.118445284185E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142970 -0.000024918 0.000163225 2 6 -0.000196831 -0.000031641 0.000203438 3 6 -0.000223648 -0.000024554 0.000202217 4 6 -0.000141900 0.000002639 0.000114576 5 1 -0.000015979 -0.000004705 0.000018006 6 1 -0.000010543 -0.000002582 0.000013474 7 6 -0.000233480 -0.000048345 0.000246447 8 6 -0.000336820 -0.000036626 0.000312706 9 1 -0.000014125 0.000001132 0.000010187 10 6 -0.000353835 -0.000052332 0.000344493 11 6 -0.000290387 -0.000064473 0.000291584 12 1 -0.000033459 -0.000000852 0.000032346 13 1 -0.000036942 -0.000003447 0.000034344 14 1 -0.000024642 -0.000006368 0.000025125 15 1 -0.000009476 -0.000000866 0.000011157 16 1 -0.000002919 -0.000000982 0.000003418 17 16 0.001160018 0.000107952 -0.001213741 18 8 0.000073832 0.000144611 0.000006041 19 8 0.000834105 0.000046358 -0.000819043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213741 RMS 0.000303110 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006816124 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.09559 # 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 -1.743624 2.062956 0.192925 2 6 0 -1.242319 0.867996 0.547899 3 6 0 -1.786608 -0.418815 0.037172 4 6 0 -2.819205 -0.481466 -0.819905 5 1 0 0.282814 1.739803 1.854460 6 1 0 -1.358432 3.002329 0.559812 7 6 0 -0.102044 0.791082 1.478095 8 6 0 -1.139244 -1.657620 0.505389 9 1 0 -3.216055 -1.410605 -1.202823 10 6 0 -0.101036 -1.645684 1.363499 11 6 0 0.429810 -0.384718 1.866653 12 1 0 -1.540468 -2.592053 0.110371 13 1 0 0.376052 -2.562599 1.705787 14 1 0 1.268964 -0.435827 2.561141 15 1 0 -2.578351 2.185580 -0.481493 16 1 0 -3.335504 0.386704 -1.202598 17 16 0 1.602456 0.368582 -1.040966 18 8 0 2.798382 0.617818 -0.337679 19 8 0 1.015169 -0.724406 -1.707602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343593 0.000000 3 C 2.487026 1.487608 0.000000 4 C 2.942242 2.485660 1.343415 0.000000 5 H 2.640374 2.189333 3.499239 4.659269 0.000000 6 H 1.079537 2.137522 3.487222 4.021729 2.442084 7 C 2.442153 1.473570 2.525444 3.779306 1.090796 8 C 3.782274 2.528076 1.474091 2.441723 3.922336 9 H 4.022660 3.486070 2.136481 1.080470 5.613745 10 C 4.221652 2.878597 2.470932 3.675745 3.442369 11 C 3.676451 2.470713 2.874139 4.216996 2.129635 12 H 4.660171 3.500323 2.188356 2.637263 5.013100 13 H 5.308252 3.965957 3.472345 4.573828 4.305979 14 H 4.574718 3.472700 3.963235 5.305344 2.491035 15 H 1.080114 2.140247 2.771055 2.699198 3.720438 16 H 2.700257 2.770795 2.141255 1.080157 4.926328 17 S 3.948372 3.296460 3.642544 4.508052 3.464851 18 O 4.795809 4.144165 4.715639 5.744411 3.520286 19 O 4.358019 3.566411 3.314751 3.943279 4.392831 6 7 8 9 10 6 H 0.000000 7 C 2.703954 0.000000 8 C 4.665418 2.831622 0.000000 9 H 5.102120 4.661740 2.700398 0.000000 10 C 4.881698 2.439460 1.346986 4.042847 0.000000 11 C 4.046941 1.347721 2.436236 4.875086 1.457737 12 H 5.615357 3.922415 1.090956 2.434726 2.130236 13 H 5.940548 3.395231 2.134494 4.763437 1.088810 14 H 4.767540 2.134937 3.393871 5.935740 2.185177 15 H 1.799888 3.452059 4.220800 3.722840 4.921349 16 H 3.722418 4.219586 3.452541 1.801275 4.601874 17 S 4.273871 3.070748 3.743477 5.139042 3.569398 18 O 4.875499 3.426300 4.625286 6.405968 4.052663 19 O 4.966256 3.700478 3.226408 4.316124 3.395045 11 12 13 14 15 11 C 0.000000 12 H 3.440763 0.000000 13 H 2.184475 2.493846 0.000000 14 H 1.090461 4.306796 2.460097 0.000000 15 H 4.601007 4.924762 6.004823 5.561585 0.000000 16 H 4.918637 3.717397 5.561721 6.003617 2.080680 17 S 3.224408 4.468658 4.200064 3.705869 4.592781 18 O 3.387372 5.415684 4.489820 3.442738 5.602484 19 O 3.637765 3.650262 3.929205 4.286007 4.783801 16 17 18 19 16 H 0.000000 17 S 4.940638 0.000000 18 O 6.198876 1.409600 0.000000 19 O 4.518623 1.408521 2.618798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407517 0.7592253 0.7429530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7099936186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 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) = -0.119951226055E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-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 -0.000136971 -0.000019995 0.000156725 2 6 -0.000186780 -0.000025824 0.000194414 3 6 -0.000203276 -0.000018813 0.000184061 4 6 -0.000133128 0.000004872 0.000109365 5 1 -0.000016694 -0.000003876 0.000019184 6 1 -0.000010684 -0.000002091 0.000013560 7 6 -0.000229118 -0.000041582 0.000243822 8 6 -0.000295107 -0.000029361 0.000271781 9 1 -0.000012711 0.000001192 0.000009162 10 6 -0.000319665 -0.000044413 0.000309712 11 6 -0.000276829 -0.000056167 0.000280912 12 1 -0.000028481 -0.000000935 0.000026688 13 1 -0.000032849 -0.000003061 0.000030318 14 1 -0.000024073 -0.000005590 0.000024970 15 1 -0.000008496 -0.000000576 0.000010224 16 1 -0.000004049 -0.000000368 0.000004353 17 16 0.001098398 0.000100042 -0.001150618 18 8 0.000051559 0.000124562 -0.000001643 19 8 0.000768954 0.000021982 -0.000736990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150618 RMS 0.000282728 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007702290 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.39878 # 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 -1.747521 2.062474 0.197372 2 6 0 -1.247551 0.867281 0.553446 3 6 0 -1.792133 -0.419236 0.042327 4 6 0 -2.823019 -0.481318 -0.816863 5 1 0 0.276921 1.738478 1.861094 6 1 0 -1.362130 3.001668 0.564505 7 6 0 -0.108651 0.789890 1.485228 8 6 0 -1.147193 -1.658391 0.512782 9 1 0 -3.220238 -1.410256 -1.199857 10 6 0 -0.109892 -1.646868 1.371940 11 6 0 0.421933 -0.386096 1.874663 12 1 0 -1.549567 -2.592720 0.118736 13 1 0 0.365567 -2.564051 1.715802 14 1 0 1.260634 -0.437636 2.569597 15 1 0 -2.581251 2.185496 -0.478193 16 1 0 -3.337498 0.387173 -1.201260 17 16 0 1.613440 0.369454 -1.053579 18 8 0 2.800720 0.620718 -0.336911 19 8 0 1.031139 -0.724227 -1.722929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.486948 1.487594 0.000000 4 C 2.942150 2.485671 1.343423 0.000000 5 H 2.640324 2.189279 3.499232 4.659246 0.000000 6 H 1.079537 2.137489 3.487141 4.021637 2.441983 7 C 2.442118 1.473534 2.525482 3.779336 1.090762 8 C 3.782157 2.527991 1.474035 2.441689 3.922341 9 H 4.022560 3.486077 2.136498 1.080459 5.613739 10 C 4.221452 2.878393 2.470807 3.675652 3.442305 11 C 3.676321 2.470577 2.874134 4.217001 2.129561 12 H 4.660064 3.500255 2.188312 2.637241 5.013097 13 H 5.308060 3.965761 3.472236 4.573756 4.305894 14 H 4.574604 3.472560 3.963183 5.305303 2.491013 15 H 1.080105 2.140263 2.770971 2.699083 3.720381 16 H 2.700153 2.770807 2.141251 1.080152 4.926262 17 S 3.965760 3.318981 3.663464 4.523496 3.486521 18 O 4.801106 4.152353 4.724365 5.750763 3.528481 19 O 4.378837 3.592661 3.343653 3.966673 4.413500 6 7 8 9 10 6 H 0.000000 7 C 2.703868 0.000000 8 C 4.665299 2.831660 0.000000 9 H 5.102020 4.661791 2.700410 0.000000 10 C 4.881489 2.439390 1.346951 4.042817 0.000000 11 C 4.046769 1.347636 2.436311 4.875140 1.457777 12 H 5.615248 3.922446 1.090939 2.434759 2.130215 13 H 5.940341 3.395138 2.134460 4.763434 1.088819 14 H 4.767400 2.134858 3.393871 5.935738 2.185169 15 H 1.799892 3.452027 4.220666 3.722706 4.921141 16 H 3.722309 4.219580 3.452493 1.801251 4.601752 17 S 4.289611 3.096433 3.766528 5.152980 3.594241 18 O 4.879631 3.437041 4.637061 6.412602 4.066175 19 O 4.984214 3.726116 3.258250 4.338023 3.425117 11 12 13 14 15 11 C 0.000000 12 H 3.440825 0.000000 13 H 2.184468 2.493828 0.000000 14 H 1.090417 4.306777 2.460031 0.000000 15 H 4.600885 4.924637 6.004628 5.561469 0.000000 16 H 4.918595 3.717372 5.561624 6.003540 2.080553 17 S 3.250407 4.489255 4.222808 3.728709 4.607007 18 O 3.400495 5.427596 4.504038 3.455398 5.606613 19 O 3.664442 3.680086 3.956363 4.308200 4.802626 16 17 18 19 16 H 0.000000 17 S 4.953172 0.000000 18 O 6.203174 1.409390 0.000000 19 O 4.537878 1.408277 2.619416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352681 0.7534511 0.7375479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2708100923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 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) = -0.121348586316E-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-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 -0.000130762 -0.000015450 0.000150222 2 6 -0.000177796 -0.000020411 0.000186826 3 6 -0.000184739 -0.000013515 0.000168007 4 6 -0.000124532 0.000007065 0.000104291 5 1 -0.000017545 -0.000003108 0.000020449 6 1 -0.000010767 -0.000001657 0.000013562 7 6 -0.000226146 -0.000035194 0.000242689 8 6 -0.000257078 -0.000022840 0.000235218 9 1 -0.000011342 0.000001276 0.000008185 10 6 -0.000288015 -0.000037005 0.000277866 11 6 -0.000264490 -0.000048521 0.000271566 12 1 -0.000023926 -0.000000936 0.000021701 13 1 -0.000029005 -0.000002731 0.000026622 14 1 -0.000023603 -0.000004879 0.000024828 15 1 -0.000007402 -0.000000316 0.000009300 16 1 -0.000004992 0.000000197 0.000005137 17 16 0.001041091 0.000090442 -0.001091208 18 8 0.000030398 0.000106981 -0.000009195 19 8 0.000710651 0.000000603 -0.000666066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091208 RMS 0.000264434 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008711500 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 9.70198 # 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 -1.751512 2.062093 0.201947 2 6 0 -1.252910 0.866672 0.559178 3 6 0 -1.797527 -0.419546 0.047380 4 6 0 -2.826843 -0.481085 -0.813742 5 1 0 0.270272 1.737238 1.868659 6 1 0 -1.366113 3.001104 0.569540 7 6 0 -0.115658 0.788802 1.492878 8 6 0 -1.154624 -1.659020 0.519621 9 1 0 -3.224241 -1.409815 -1.197022 10 6 0 -0.118434 -1.647911 1.380077 11 6 0 0.413838 -0.387359 1.882989 12 1 0 -1.557694 -2.593213 0.126013 13 1 0 0.355641 -2.565340 1.725219 14 1 0 1.251871 -0.439331 2.578628 15 1 0 -2.584019 2.185513 -0.475037 16 1 0 -3.339828 0.387698 -1.199459 17 16 0 1.624541 0.370243 -1.066493 18 8 0 2.802825 0.623470 -0.336191 19 8 0 1.047022 -0.724465 -1.737829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343595 0.000000 3 C 2.486873 1.487583 0.000000 4 C 2.942059 2.485684 1.343432 0.000000 5 H 2.640279 2.189225 3.499224 4.659222 0.000000 6 H 1.079537 2.137456 3.487064 4.021547 2.441889 7 C 2.442088 1.473500 2.525520 3.779369 1.090727 8 C 3.782046 2.527913 1.473985 2.441660 3.922346 9 H 4.022461 3.486085 2.136512 1.080449 5.613731 10 C 4.221263 2.878201 2.470691 3.675568 3.442244 11 C 3.676202 2.470449 2.874131 4.217007 2.129491 12 H 4.659957 3.500191 2.188271 2.637226 5.013091 13 H 5.307879 3.965576 3.472133 4.573690 4.305815 14 H 4.574499 3.472426 3.963134 5.305263 2.490993 15 H 1.080096 2.140279 2.770888 2.698968 3.720328 16 H 2.700052 2.770821 2.141248 1.080147 4.926198 17 S 3.983595 3.342001 3.684431 4.539103 3.509678 18 O 4.806372 4.160507 4.732679 5.756844 3.537748 19 O 4.399935 3.619068 3.372153 3.989988 4.435097 6 7 8 9 10 6 H 0.000000 7 C 2.703788 0.000000 8 C 4.665187 2.831697 0.000000 9 H 5.101920 4.661842 2.700423 0.000000 10 C 4.881292 2.439324 1.346921 4.042792 0.000000 11 C 4.046610 1.347556 2.436383 4.875193 1.457815 12 H 5.615140 3.922475 1.090922 2.434796 2.130198 13 H 5.940145 3.395051 2.134427 4.763432 1.088828 14 H 4.767270 2.134782 3.393871 5.935735 2.185160 15 H 1.799896 3.452000 4.220539 3.722571 4.920945 16 H 3.722203 4.219578 3.452450 1.801228 4.601640 17 S 4.306048 3.123117 3.789119 5.166850 3.618924 18 O 4.884008 3.448241 4.647964 6.418785 4.079032 19 O 5.002703 3.752236 3.288879 4.359573 3.454328 11 12 13 14 15 11 C 0.000000 12 H 3.440886 0.000000 13 H 2.184463 2.493810 0.000000 14 H 1.090373 4.306760 2.459969 0.000000 15 H 4.600772 4.924513 6.004443 5.561360 0.000000 16 H 4.918557 3.717352 5.561534 6.003466 2.080426 17 S 3.277073 4.508965 4.245163 3.752492 4.621364 18 O 3.413765 5.438273 4.517370 3.468598 5.610467 19 O 3.691191 3.708191 3.982403 4.330712 4.821523 16 17 18 19 16 H 0.000000 17 S 4.966180 0.000000 18 O 6.207496 1.409191 0.000000 19 O 4.557544 1.408050 2.619993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298427 0.7477554 0.7321390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8362268120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 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) = -0.122649655498E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124560 -0.000011274 0.000143886 2 6 -0.000169580 -0.000015399 0.000180250 3 6 -0.000167791 -0.000008657 0.000153735 4 6 -0.000116324 0.000009174 0.000099491 5 1 -0.000018465 -0.000002463 0.000021666 6 1 -0.000010815 -0.000001285 0.000013496 7 6 -0.000223936 -0.000029236 0.000242228 8 6 -0.000222409 -0.000016965 0.000202519 9 1 -0.000010042 0.000001391 0.000007280 10 6 -0.000258890 -0.000030053 0.000248924 11 6 -0.000253263 -0.000041566 0.000263221 12 1 -0.000019740 -0.000000812 0.000017322 13 1 -0.000025441 -0.000002414 0.000023260 14 1 -0.000023233 -0.000004245 0.000024668 15 1 -0.000006235 -0.000000088 0.000008451 16 1 -0.000005784 0.000000691 0.000005817 17 16 0.000987281 0.000079414 -0.001034705 18 8 0.000010445 0.000091652 -0.000016517 19 8 0.000658783 -0.000017864 -0.000604994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034705 RMS 0.000247937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009811297 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.00517 # 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 -1.755577 2.061821 0.206636 2 6 0 -1.258389 0.866179 0.565101 3 6 0 -1.802774 -0.419740 0.052328 4 6 0 -2.830660 -0.480761 -0.810548 5 1 0 0.262825 1.736094 1.877209 6 1 0 -1.370367 3.000644 0.574907 7 6 0 -0.123078 0.787828 1.501070 8 6 0 -1.161501 -1.659501 0.525887 9 1 0 -3.228040 -1.409278 -1.194334 10 6 0 -0.126628 -1.648804 1.387888 11 6 0 0.405531 -0.388496 1.891633 12 1 0 -1.564804 -2.593531 0.132174 13 1 0 0.346328 -2.566455 1.733998 14 1 0 1.242672 -0.440898 2.588245 15 1 0 -2.586619 2.185637 -0.472059 16 1 0 -3.342490 0.388286 -1.197190 17 16 0 1.635724 0.370916 -1.079667 18 8 0 2.804666 0.626081 -0.335525 19 8 0 1.062816 -0.725119 -1.752346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343597 0.000000 3 C 2.486801 1.487574 0.000000 4 C 2.941970 2.485698 1.343439 0.000000 5 H 2.640238 2.189171 3.499215 4.659199 0.000000 6 H 1.079537 2.137423 3.486989 4.021458 2.441801 7 C 2.442062 1.473468 2.525560 3.779404 1.090692 8 C 3.781942 2.527842 1.473939 2.441635 3.922352 9 H 4.022361 3.486092 2.136524 1.080438 5.613722 10 C 4.221086 2.878020 2.470584 3.675491 3.442186 11 C 3.676093 2.470329 2.874131 4.217017 2.129427 12 H 4.659853 3.500129 2.188235 2.637217 5.013085 13 H 5.307709 3.965402 3.472037 4.573630 4.305741 14 H 4.574402 3.472300 3.963088 5.305226 2.490977 15 H 1.080087 2.140295 2.770809 2.698853 3.720279 16 H 2.699952 2.770835 2.141244 1.080141 4.926135 17 S 4.001832 3.365477 3.705376 4.554818 3.534357 18 O 4.811560 4.168596 4.740535 5.762608 3.548137 19 O 4.421310 3.645652 3.400251 4.013209 4.457716 6 7 8 9 10 6 H 0.000000 7 C 2.703713 0.000000 8 C 4.665081 2.831736 0.000000 9 H 5.101821 4.661895 2.700436 0.000000 10 C 4.881106 2.439262 1.346894 4.042771 0.000000 11 C 4.046462 1.347482 2.436454 4.875246 1.457850 12 H 5.615034 3.922504 1.090905 2.434837 2.130183 13 H 5.939960 3.394969 2.134396 4.763433 1.088836 14 H 4.767149 2.134711 3.393872 5.935733 2.185149 15 H 1.799900 3.451976 4.220420 3.722434 4.920761 16 H 3.722098 4.219580 3.452411 1.801206 4.601536 17 S 4.323155 3.150778 3.811150 5.180582 3.643347 18 O 4.888593 3.459903 4.657940 6.424467 4.091178 19 O 5.021733 3.778898 3.318283 4.380741 3.482677 11 12 13 14 15 11 C 0.000000 12 H 3.440944 0.000000 13 H 2.184458 2.493793 0.000000 14 H 1.090330 4.306743 2.459911 0.000000 15 H 4.600670 4.924393 6.004269 5.561260 0.000000 16 H 4.918524 3.717338 5.561451 6.003397 2.080295 17 S 3.304347 4.527680 4.267013 3.777184 4.635793 18 O 3.427164 5.447652 4.529750 3.482342 5.613984 19 O 3.718054 3.734537 4.007302 4.353604 4.840456 16 17 18 19 16 H 0.000000 17 S 4.979631 0.000000 18 O 6.211807 1.409001 0.000000 19 O 4.577618 1.407840 2.620529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244724 0.7421456 0.7267443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4067075520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 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) = -0.123865090295E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118497 -0.000007452 0.000137798 2 6 -0.000161895 -0.000010792 0.000174341 3 6 -0.000152247 -0.000004239 0.000140971 4 6 -0.000108631 0.000011161 0.000095026 5 1 -0.000019400 -0.000001989 0.000022726 6 1 -0.000010839 -0.000000977 0.000013368 7 6 -0.000221956 -0.000023749 0.000241749 8 6 -0.000190868 -0.000011655 0.000173308 9 1 -0.000008830 0.000001542 0.000006468 10 6 -0.000232185 -0.000023494 0.000222713 11 6 -0.000242953 -0.000035323 0.000255472 12 1 -0.000015885 -0.000000527 0.000013508 13 1 -0.000022168 -0.000002071 0.000020226 14 1 -0.000022954 -0.000003698 0.000024448 15 1 -0.000005031 0.000000110 0.000007723 16 1 -0.000006438 0.000001095 0.000006416 17 16 0.000936141 0.000067236 -0.000980224 18 8 -0.000008199 0.000078369 -0.000023551 19 8 0.000612835 -0.000033546 -0.000552486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980224 RMS 0.000232933 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010972185 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.30836 # 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 -1.759701 2.061664 0.211430 2 6 0 -1.263979 0.865805 0.571209 3 6 0 -1.807858 -0.419813 0.057165 4 6 0 -2.834460 -0.480341 -0.807284 5 1 0 0.254561 1.735053 1.886762 6 1 0 -1.374880 3.000296 0.580595 7 6 0 -0.130912 0.786976 1.509806 8 6 0 -1.167800 -1.659830 0.531568 9 1 0 -3.231616 -1.408640 -1.191799 10 6 0 -0.134443 -1.649539 1.395353 11 6 0 0.397024 -0.389499 1.900591 12 1 0 -1.570866 -2.593669 0.137207 13 1 0 0.337667 -2.567388 1.742115 14 1 0 1.233042 -0.442325 2.598451 15 1 0 -2.589026 2.185873 -0.469275 16 1 0 -3.345479 0.388940 -1.194454 17 16 0 1.646951 0.371446 -1.093052 18 8 0 2.806221 0.628560 -0.334920 19 8 0 1.078526 -0.726184 -1.766531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343599 0.000000 3 C 2.486733 1.487568 0.000000 4 C 2.941883 2.485712 1.343447 0.000000 5 H 2.640201 2.189118 3.499206 4.659175 0.000000 6 H 1.079537 2.137390 3.486917 4.021370 2.441718 7 C 2.442041 1.473439 2.525600 3.779441 1.090658 8 C 3.781844 2.527776 1.473898 2.441613 3.922358 9 H 4.022262 3.486100 2.136534 1.080428 5.613713 10 C 4.220919 2.877850 2.470484 3.675422 3.442132 11 C 3.675993 2.470218 2.874134 4.217029 2.129368 12 H 4.659752 3.500072 2.188201 2.637213 5.013080 13 H 5.307548 3.965238 3.471947 4.573576 4.305674 14 H 4.574313 3.472180 3.963044 5.305192 2.490965 15 H 1.080077 2.140312 2.770733 2.698738 3.720233 16 H 2.699853 2.770850 2.141240 1.080134 4.926074 17 S 4.020421 3.389347 3.726230 4.570586 3.560543 18 O 4.816630 4.176588 4.747898 5.768022 3.559658 19 O 4.442967 3.672436 3.427964 4.036342 4.481423 6 7 8 9 10 6 H 0.000000 7 C 2.703641 0.000000 8 C 4.664982 2.831774 0.000000 9 H 5.101722 4.661949 2.700449 0.000000 10 C 4.880930 2.439204 1.346869 4.042755 0.000000 11 C 4.046324 1.347413 2.436522 4.875300 1.457884 12 H 5.614931 3.922533 1.090889 2.434880 2.130170 13 H 5.939785 3.394892 2.134366 4.763436 1.088843 14 H 4.767037 2.134643 3.393872 5.935733 2.185138 15 H 1.799906 3.451956 4.220308 3.722297 4.920589 16 H 3.721994 4.219585 3.452375 1.801185 4.601440 17 S 4.340900 3.179360 3.832531 5.194119 3.667411 18 O 4.893353 3.472011 4.666945 6.429611 4.102571 19 O 5.041315 3.806150 3.346481 4.401521 3.510184 11 12 13 14 15 11 C 0.000000 12 H 3.441001 0.000000 13 H 2.184454 2.493776 0.000000 14 H 1.090287 4.306728 2.459858 0.000000 15 H 4.600576 4.924276 6.004104 5.561167 0.000000 16 H 4.918496 3.717329 5.561374 6.003332 2.080162 17 S 3.332154 4.545304 4.288256 3.802728 4.650241 18 O 3.440666 5.455691 4.541136 3.496621 5.617113 19 O 3.745075 3.759122 4.031067 4.376930 4.859412 16 17 18 19 16 H 0.000000 17 S 4.993490 0.000000 18 O 6.216078 1.408822 0.000000 19 O 4.598108 1.407647 2.621025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191579 0.7366288 0.7213791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9826961962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 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) = -0.125003818291E-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=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-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 -0.000112647 -0.000003972 0.000131981 2 6 -0.000154549 -0.000006589 0.000168796 3 6 -0.000137972 -0.000000266 0.000129495 4 6 -0.000101505 0.000013005 0.000090889 5 1 -0.000020299 -0.000001717 0.000023543 6 1 -0.000010847 -0.000000735 0.000013180 7 6 -0.000219769 -0.000018765 0.000240698 8 6 -0.000162264 -0.000006838 0.000147257 9 1 -0.000007716 0.000001730 0.000005754 10 6 -0.000207748 -0.000017284 0.000199002 11 6 -0.000233295 -0.000029793 0.000247886 12 1 -0.000012337 -0.000000055 0.000010226 13 1 -0.000019187 -0.000001677 0.000017499 14 1 -0.000022739 -0.000003243 0.000024120 15 1 -0.000003818 0.000000279 0.000007138 16 1 -0.000006963 0.000001389 0.000006954 17 16 0.000886842 0.000054193 -0.000926865 18 8 -0.000025404 0.000066944 -0.000030261 19 8 0.000572216 -0.000046608 -0.000507292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926865 RMS 0.000219114 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012169131 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.61155 # 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 -1.763873 2.061625 0.216321 2 6 0 -1.269671 0.865556 0.577495 3 6 0 -1.812769 -0.419760 0.061888 4 6 0 -2.838237 -0.479823 -0.803950 5 1 0 0.245486 1.734121 1.897305 6 1 0 -1.379640 3.000063 0.586593 7 6 0 -0.139147 0.786250 1.519073 8 6 0 -1.173507 -1.660000 0.536662 9 1 0 -3.234964 -1.407900 -1.189413 10 6 0 -0.141863 -1.650110 1.402463 11 6 0 0.388333 -0.390360 1.909846 12 1 0 -1.575867 -2.593627 0.141118 13 1 0 0.329682 -2.568133 1.749557 14 1 0 1.222997 -0.443608 2.609229 15 1 0 -2.591229 2.186227 -0.466689 16 1 0 -3.348792 0.389664 -1.191252 17 16 0 1.658183 0.371806 -1.106590 18 8 0 2.807470 0.630923 -0.334385 19 8 0 1.094174 -0.727646 -1.780440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343601 0.000000 3 C 2.486668 1.487564 0.000000 4 C 2.941797 2.485726 1.343453 0.000000 5 H 2.640168 2.189065 3.499197 4.659150 0.000000 6 H 1.079538 2.137357 3.486848 4.021283 2.441640 7 C 2.442023 1.473412 2.525640 3.779479 1.090625 8 C 3.781752 2.527717 1.473859 2.441595 3.922366 9 H 4.022164 3.486108 2.136542 1.080417 5.613703 10 C 4.220762 2.877690 2.470391 3.675359 3.442082 11 C 3.675901 2.470114 2.874138 4.217043 2.129315 12 H 4.659654 3.500018 2.188172 2.637215 5.013075 13 H 5.307396 3.965083 3.471863 4.573527 4.305614 14 H 4.574231 3.472067 3.963003 5.305160 2.490958 15 H 1.080068 2.140328 2.770661 2.698625 3.720190 16 H 2.699757 2.770864 2.141237 1.080128 4.926011 17 S 4.039313 3.413541 3.746922 4.586355 3.588174 18 O 4.821551 4.184454 4.754742 5.773063 3.572288 19 O 4.464922 3.699449 3.455327 4.059410 4.506260 6 7 8 9 10 6 H 0.000000 7 C 2.703573 0.000000 8 C 4.664887 2.831814 0.000000 9 H 5.101624 4.662003 2.700462 0.000000 10 C 4.880763 2.439150 1.346848 4.042742 0.000000 11 C 4.046195 1.347349 2.436589 4.875355 1.457915 12 H 5.614830 3.922562 1.090874 2.434926 2.130160 13 H 5.939619 3.394821 2.134337 4.763443 1.088850 14 H 4.766932 2.134579 3.393873 5.935735 2.185125 15 H 1.799911 3.451940 4.220202 3.722159 4.920427 16 H 3.721891 4.219593 3.452344 1.801166 4.601351 17 S 4.359239 3.208779 3.853178 5.207408 3.691023 18 O 4.898256 3.484535 4.674957 6.434196 4.113188 19 O 5.061464 3.834025 3.373518 4.421934 3.536891 11 12 13 14 15 11 C 0.000000 12 H 3.441056 0.000000 13 H 2.184452 2.493760 0.000000 14 H 1.090245 4.306714 2.459808 0.000000 15 H 4.600490 4.924164 6.003949 5.561080 0.000000 16 H 4.918471 3.717324 5.561303 6.003270 2.080031 17 S 3.360402 4.561759 4.308797 3.829046 4.664664 18 O 3.454246 5.462368 4.551506 3.511414 5.619824 19 O 3.772292 3.781982 4.053729 4.400734 4.878400 16 17 18 19 16 H 0.000000 17 S 5.007723 0.000000 18 O 6.220288 1.408653 0.000000 19 O 4.619034 1.407471 2.621482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139043 0.7312111 0.7160557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5645716542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 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) = -0.126073027096E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 -0.000107046 -0.000000819 0.000126420 2 6 -0.000147392 -0.000002791 0.000163371 3 6 -0.000124859 0.000003264 0.000119110 4 6 -0.000094952 0.000014686 0.000087041 5 1 -0.000021120 -0.000001656 0.000024062 6 1 -0.000010837 -0.000000556 0.000012930 7 6 -0.000217014 -0.000014297 0.000238633 8 6 -0.000136453 -0.000002459 0.000124098 9 1 -0.000006708 0.000001955 0.000005140 10 6 -0.000185385 -0.000011391 0.000177519 11 6 -0.000224008 -0.000024965 0.000240057 12 1 -0.000009083 0.000000611 0.000007444 13 1 -0.000016487 -0.000001216 0.000015050 14 1 -0.000022555 -0.000002879 0.000023641 15 1 -0.000002628 0.000000423 0.000006707 16 1 -0.000007358 0.000001566 0.000007437 17 16 0.000838582 0.000040589 -0.000873790 18 8 -0.000041010 0.000057192 -0.000036616 19 8 0.000536311 -0.000057256 -0.000468252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873790 RMS 0.000206188 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013386312 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.91474 # 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 -1.768086 2.061709 0.221306 2 6 0 -1.275454 0.865434 0.583948 3 6 0 -1.817505 -0.419581 0.066497 4 6 0 -2.841989 -0.479204 -0.800545 5 1 0 0.235625 1.733300 1.908797 6 1 0 -1.384633 2.999949 0.592889 7 6 0 -0.147765 0.785651 1.528840 8 6 0 -1.178620 -1.660010 0.541177 9 1 0 -3.238090 -1.407055 -1.187168 10 6 0 -0.148877 -1.650514 1.409212 11 6 0 0.379477 -0.391078 1.919375 12 1 0 -1.579816 -2.593399 0.143933 13 1 0 0.322379 -2.568686 1.756326 14 1 0 1.212558 -0.444744 2.620546 15 1 0 -2.593229 2.186700 -0.464289 16 1 0 -3.352426 0.390459 -1.187589 17 16 0 1.669379 0.371971 -1.120218 18 8 0 2.808399 0.633185 -0.333927 19 8 0 1.109793 -0.729492 -1.794137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343603 0.000000 3 C 2.486605 1.487561 0.000000 4 C 2.941715 2.485740 1.343460 0.000000 5 H 2.640139 2.189013 3.499186 4.659122 0.000000 6 H 1.079539 2.137324 3.486782 4.021200 2.441567 7 C 2.442009 1.473387 2.525681 3.779515 1.090593 8 C 3.781663 2.527662 1.473825 2.441581 3.922375 9 H 4.022068 3.486115 2.136549 1.080407 5.613690 10 C 4.220611 2.877539 2.470304 3.675302 3.442037 11 C 3.675816 2.470017 2.874143 4.217057 2.129269 12 H 4.659556 3.499968 2.188145 2.637222 5.013072 13 H 5.307249 3.964937 3.471784 4.573484 4.305561 14 H 4.574155 3.471960 3.962963 5.305129 2.490956 15 H 1.080058 2.140344 2.770592 2.698517 3.720151 16 H 2.699665 2.770876 2.141233 1.080122 4.925945 17 S 4.058456 3.437983 3.767387 4.602079 3.617153 18 O 4.826301 4.192170 4.761055 5.777718 3.585977 19 O 4.487205 3.726725 3.482395 4.082457 4.532244 6 7 8 9 10 6 H 0.000000 7 C 2.703509 0.000000 8 C 4.664797 2.831854 0.000000 9 H 5.101528 4.662056 2.700477 0.000000 10 C 4.880602 2.439101 1.346828 4.042734 0.000000 11 C 4.046073 1.347291 2.436655 4.875408 1.457945 12 H 5.614731 3.922591 1.090860 2.434977 2.130153 13 H 5.939459 3.394756 2.134310 4.763453 1.088858 14 H 4.766833 2.134519 3.393874 5.935738 2.185112 15 H 1.799918 3.451926 4.220102 3.722026 4.920272 16 H 3.721793 4.219598 3.452316 1.801147 4.601269 17 S 4.378127 3.238927 3.873019 5.220408 3.714097 18 O 4.903272 3.497435 4.681973 6.438216 4.123020 19 O 5.082203 3.862549 3.399469 4.442025 3.562861 11 12 13 14 15 11 C 0.000000 12 H 3.441110 0.000000 13 H 2.184451 2.493746 0.000000 14 H 1.090204 4.306702 2.459761 0.000000 15 H 4.600410 4.924052 6.003799 5.561000 0.000000 16 H 4.918447 3.717326 5.561238 6.003210 2.079909 17 S 3.388985 4.576982 4.328554 3.856037 4.679029 18 O 3.467874 5.467689 4.560859 3.526691 5.622098 19 O 3.799745 3.803191 4.075346 4.425050 4.897453 16 17 18 19 16 H 0.000000 17 S 5.022291 0.000000 18 O 6.224421 1.408493 0.000000 19 O 4.640430 1.407311 2.621901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087199 0.7258966 0.7107836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1526121743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 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) = -0.127078253670E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101706 0.000002027 0.000121084 2 6 -0.000140313 0.000000597 0.000157865 3 6 -0.000112815 0.000006360 0.000109643 4 6 -0.000088954 0.000016192 0.000083429 5 1 -0.000021818 -0.000001798 0.000024249 6 1 -0.000010805 -0.000000434 0.000012619 7 6 -0.000213413 -0.000010341 0.000235238 8 6 -0.000113294 0.000001528 0.000103578 9 1 -0.000005805 0.000002210 0.000004619 10 6 -0.000164899 -0.000005803 0.000157985 11 6 -0.000214817 -0.000020812 0.000231638 12 1 -0.000006120 0.000001459 0.000005133 13 1 -0.000014052 -0.000000686 0.000012857 14 1 -0.000022367 -0.000002601 0.000022982 15 1 -0.000001493 0.000000546 0.000006422 16 1 -0.000007626 0.000001620 0.000007867 17 16 0.000790649 0.000026658 -0.000820335 18 8 -0.000054878 0.000048935 -0.000042601 19 8 0.000504527 -0.000065655 -0.000434272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820335 RMS 0.000193899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014620569 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 11.21793 # 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 -1.772338 2.061916 0.226385 2 6 0 -1.281318 0.865440 0.590552 3 6 0 -1.822065 -0.419272 0.070993 4 6 0 -2.845720 -0.478484 -0.797064 5 1 0 0.225016 1.732587 1.921178 6 1 0 -1.389850 2.999955 0.599472 7 6 0 -0.156737 0.785179 1.539066 8 6 0 -1.183147 -1.659855 0.545126 9 1 0 -3.241004 -1.406105 -1.185047 10 6 0 -0.155481 -1.650748 1.415598 11 6 0 0.370477 -0.391652 1.929146 12 1 0 -1.582738 -2.592983 0.145694 13 1 0 0.315758 -2.569043 1.762431 14 1 0 1.201756 -0.445734 2.632357 15 1 0 -2.595038 2.187297 -0.462054 16 1 0 -3.356376 0.391326 -1.183472 17 16 0 1.680500 0.371918 -1.133873 18 8 0 2.809003 0.635366 -0.333556 19 8 0 1.125430 -0.731706 -1.807690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343604 0.000000 3 C 2.486547 1.487560 0.000000 4 C 2.941638 2.485753 1.343465 0.000000 5 H 2.640115 2.188962 3.499175 4.659088 0.000000 6 H 1.079540 2.137290 3.486719 4.021121 2.441500 7 C 2.441998 1.473365 2.525720 3.779548 1.090563 8 C 3.781577 2.527611 1.473793 2.441570 3.922385 9 H 4.021976 3.486121 2.136554 1.080398 5.613673 10 C 4.220465 2.877396 2.470222 3.675250 3.441997 11 C 3.675737 2.469927 2.874149 4.217070 2.129228 12 H 4.659458 3.499921 2.188122 2.637237 5.013071 13 H 5.307105 3.964799 3.471710 4.573445 4.305515 14 H 4.574084 3.471859 3.962926 5.305098 2.490959 15 H 1.080048 2.140361 2.770528 2.698419 3.720116 16 H 2.699583 2.770887 2.141229 1.080116 4.925871 17 S 4.077803 3.462595 3.787564 4.617715 3.647354 18 O 4.830866 4.199719 4.766835 5.781990 3.600654 19 O 4.509861 3.754314 3.509244 4.105548 4.559379 6 7 8 9 10 6 H 0.000000 7 C 2.703449 0.000000 8 C 4.664709 2.831895 0.000000 9 H 5.101435 4.662105 2.700494 0.000000 10 C 4.880447 2.439054 1.346811 4.042729 0.000000 11 C 4.045958 1.347237 2.436718 4.875459 1.457973 12 H 5.614630 3.922620 1.090847 2.435035 2.130147 13 H 5.939302 3.394695 2.134284 4.763466 1.088865 14 H 4.766740 2.134464 3.393874 5.935740 2.185098 15 H 1.799924 3.451916 4.220003 3.721898 4.920122 16 H 3.721701 4.219600 3.452292 1.801130 4.601191 17 S 4.397511 3.269682 3.891993 5.233085 3.736550 18 O 4.908379 3.510665 4.688005 6.441679 4.132073 19 O 5.103563 3.891743 3.424432 4.461866 3.588169 11 12 13 14 15 11 C 0.000000 12 H 3.441164 0.000000 13 H 2.184450 2.493732 0.000000 14 H 1.090164 4.306690 2.459717 0.000000 15 H 4.600336 4.923940 6.003652 5.560924 0.000000 16 H 4.918422 3.717334 5.561178 6.003148 2.079806 17 S 3.417789 4.590931 4.347454 3.883585 4.693310 18 O 3.481522 5.471683 4.569210 3.542409 5.623937 19 O 3.827470 3.822857 4.095991 4.449901 4.916624 16 17 18 19 16 H 0.000000 17 S 5.037157 0.000000 18 O 6.228468 1.408344 0.000000 19 O 4.662342 1.407166 2.622284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036158 0.7206870 0.7055691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7469801628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 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) = -0.128023572535E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096622 0.000004582 0.000115926 2 6 -0.000133242 0.000003583 0.000152140 3 6 -0.000101766 0.000009030 0.000100948 4 6 -0.000083462 0.000017512 0.000079989 5 1 -0.000022361 -0.000002120 0.000024094 6 1 -0.000010746 -0.000000365 0.000012250 7 6 -0.000208781 -0.000006880 0.000230325 8 6 -0.000092660 0.000005163 0.000085468 9 1 -0.000005007 0.000002487 0.000004186 10 6 -0.000146097 -0.000000524 0.000140142 11 6 -0.000205488 -0.000017286 0.000222377 12 1 -0.000003450 0.000002465 0.000003257 13 1 -0.000011866 -0.000000094 0.000010891 14 1 -0.000022136 -0.000002402 0.000022125 15 1 -0.000000442 0.000000651 0.000006267 16 1 -0.000007770 0.000001555 0.000008244 17 16 0.000742456 0.000012648 -0.000766062 18 8 -0.000066864 0.000041993 -0.000048186 19 8 0.000476304 -0.000071999 -0.000404379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766062 RMS 0.000182035 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015877266 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.52113 # 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 -1.776631 2.062249 0.231562 2 6 0 -1.287255 0.865575 0.597295 3 6 0 -1.826456 -0.418832 0.075380 4 6 0 -2.849438 -0.477663 -0.793504 5 1 0 0.213708 1.731980 1.934377 6 1 0 -1.395283 3.000082 0.606334 7 6 0 -0.166033 0.784833 1.549705 8 6 0 -1.187105 -1.659532 0.548532 9 1 0 -3.243727 -1.405048 -1.183033 10 6 0 -0.161679 -1.650810 1.421620 11 6 0 0.361358 -0.392083 1.939119 12 1 0 -1.584674 -2.592372 0.146451 13 1 0 0.309807 -2.569202 1.767884 14 1 0 1.190630 -0.446581 2.644603 15 1 0 -2.596677 2.188020 -0.459950 16 1 0 -3.360641 0.392263 -1.178911 17 16 0 1.691504 0.371628 -1.147486 18 8 0 2.809283 0.637487 -0.333283 19 8 0 1.141145 -0.734271 -1.821166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343606 0.000000 3 C 2.486491 1.487560 0.000000 4 C 2.941568 2.485765 1.343470 0.000000 5 H 2.640096 2.188912 3.499162 4.659047 0.000000 6 H 1.079542 2.137257 3.486659 4.021047 2.441441 7 C 2.441991 1.473344 2.525757 3.779575 1.090534 8 C 3.781490 2.527563 1.473764 2.441562 3.922398 9 H 4.021889 3.486126 2.136558 1.080388 5.613648 10 C 4.220321 2.877260 2.470145 3.675201 3.441962 11 C 3.675662 2.469842 2.874155 4.217080 2.129194 12 H 4.659355 3.499874 2.188101 2.637260 5.013071 13 H 5.306962 3.964667 3.471640 4.573410 4.305476 14 H 4.574018 3.471764 3.962889 5.305064 2.490969 15 H 1.080038 2.140377 2.770469 2.698335 3.720086 16 H 2.699513 2.770895 2.141225 1.080110 4.925787 17 S 4.097307 3.487298 3.807396 4.633222 3.678630 18 O 4.835246 4.207092 4.772095 5.785887 3.616242 19 O 4.532950 3.782273 3.535964 4.128764 4.587662 6 7 8 9 10 6 H 0.000000 7 C 2.703393 0.000000 8 C 4.664620 2.831935 0.000000 9 H 5.101347 4.662149 2.700513 0.000000 10 C 4.880293 2.439012 1.346796 4.042726 0.000000 11 C 4.045848 1.347188 2.436780 4.875507 1.458000 12 H 5.614526 3.922649 1.090835 2.435103 2.130143 13 H 5.939146 3.394639 2.134260 4.763483 1.088872 14 H 4.766652 2.134413 3.393876 5.935738 2.185084 15 H 1.799932 3.451910 4.219904 3.721782 4.919974 16 H 3.721619 4.219594 3.452272 1.801114 4.601116 17 S 4.417341 3.300912 3.910049 5.245411 3.758304 18 O 4.913563 3.524183 4.693082 6.444607 4.140363 19 O 5.125584 3.921628 3.448526 4.481546 3.612901 11 12 13 14 15 11 C 0.000000 12 H 3.441216 0.000000 13 H 2.184451 2.493720 0.000000 14 H 1.090124 4.306680 2.459676 0.000000 15 H 4.600265 4.923823 6.003505 5.560852 0.000000 16 H 4.918392 3.717350 5.561121 6.003082 2.079733 17 S 3.446690 4.603576 4.365427 3.911558 4.707492 18 O 3.495163 5.474395 4.576586 3.558518 5.625354 19 O 3.855503 3.841113 4.115747 4.475300 4.935992 16 17 18 19 16 H 0.000000 17 S 5.052284 0.000000 18 O 6.232430 1.408204 0.000000 19 O 4.684832 1.407037 2.622632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986049 0.7155820 0.7004166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3477261208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 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) = -0.128911863727E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091781 0.000006868 0.000110904 2 6 -0.000126142 0.000006167 0.000146097 3 6 -0.000091651 0.000011297 0.000092909 4 6 -0.000078425 0.000018644 0.000076664 5 1 -0.000022723 -0.000002592 0.000023609 6 1 -0.000010655 -0.000000340 0.000011823 7 6 -0.000203014 -0.000003890 0.000223822 8 6 -0.000074414 0.000008468 0.000069550 9 1 -0.000004310 0.000002778 0.000003826 10 6 -0.000128806 0.000004430 0.000123759 11 6 -0.000195847 -0.000014326 0.000212121 12 1 -0.000001074 0.000003594 0.000001778 13 1 -0.000009906 0.000000552 0.000009130 14 1 -0.000021832 -0.000002270 0.000021070 15 1 0.000000499 0.000000742 0.000006224 16 1 -0.000007797 0.000001380 0.000008567 17 16 0.000693579 -0.000001268 -0.000710845 18 8 -0.000076858 0.000036180 -0.000053330 19 8 0.000451158 -0.000076415 -0.000377679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710845 RMS 0.000170447 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017167638 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.82433 # 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 -1.780973 2.062708 0.236842 2 6 0 -1.293260 0.865840 0.604162 3 6 0 -1.830687 -0.418259 0.079663 4 6 0 -2.853153 -0.476739 -0.789859 5 1 0 0.201754 1.731475 1.948312 6 1 0 -1.400926 3.000330 0.613467 7 6 0 -0.175622 0.784608 1.560706 8 6 0 -1.190517 -1.659038 0.551418 9 1 0 -3.246281 -1.403883 -1.181105 10 6 0 -0.167474 -1.650698 1.427279 11 6 0 0.352146 -0.392373 1.949252 12 1 0 -1.585670 -2.591561 0.146265 13 1 0 0.304515 -2.569159 1.772699 14 1 0 1.179222 -0.447290 2.657219 15 1 0 -2.598176 2.188873 -0.457940 16 1 0 -3.365219 0.393270 -1.173914 17 16 0 1.702350 0.371081 -1.160992 18 8 0 2.809244 0.639568 -0.333122 19 8 0 1.157007 -0.737177 -1.834635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343607 0.000000 3 C 2.486438 1.487561 0.000000 4 C 2.941509 2.485775 1.343475 0.000000 5 H 2.640085 2.188865 3.499146 4.658996 0.000000 6 H 1.079545 2.137225 3.486602 4.020982 2.441391 7 C 2.441988 1.473326 2.525791 3.779593 1.090507 8 C 3.781400 2.527518 1.473737 2.441559 3.922411 9 H 4.021810 3.486131 2.136562 1.080380 5.613614 10 C 4.220177 2.877130 2.470071 3.675154 3.441932 11 C 3.675591 2.469763 2.874160 4.217083 2.129166 12 H 4.659245 3.499828 2.188084 2.637293 5.013073 13 H 5.306816 3.964540 3.471574 4.573379 4.305444 14 H 4.573955 3.471674 3.962852 5.305023 2.490986 15 H 1.080029 2.140393 2.770414 2.698272 3.720063 16 H 2.699461 2.770901 2.141220 1.080104 4.925686 17 S 4.116926 3.512013 3.826830 4.648564 3.710826 18 O 4.839450 4.214290 4.776856 5.789429 3.632659 19 O 4.556545 3.810670 3.562662 4.152201 4.617081 6 7 8 9 10 6 H 0.000000 7 C 2.703342 0.000000 8 C 4.664529 2.831975 0.000000 9 H 5.101267 4.662185 2.700537 0.000000 10 C 4.880139 2.438972 1.346782 4.042727 0.000000 11 C 4.045742 1.347143 2.436841 4.875548 1.458026 12 H 5.614416 3.922678 1.090823 2.435183 2.130142 13 H 5.938986 3.394588 2.134238 4.763505 1.088880 14 H 4.766569 2.134366 3.393877 5.935729 2.185070 15 H 1.799940 3.451907 4.219802 3.721681 4.919824 16 H 3.721551 4.219576 3.452255 1.801099 4.601042 17 S 4.437565 3.332480 3.927138 5.257361 3.779282 18 O 4.918817 3.537943 4.697243 6.447027 4.147912 19 O 5.148319 3.952223 3.471879 4.501172 3.637149 11 12 13 14 15 11 C 0.000000 12 H 3.441268 0.000000 13 H 2.184453 2.493710 0.000000 14 H 1.090086 4.306672 2.459637 0.000000 15 H 4.600197 4.923696 6.003352 5.560783 0.000000 16 H 4.918354 3.717376 5.561067 6.003005 2.079703 17 S 3.475562 4.614894 4.382407 3.939813 4.721564 18 O 3.508769 5.475882 4.583021 3.574965 5.626377 19 O 3.883876 3.858107 4.134701 4.501253 4.955649 16 17 18 19 16 H 0.000000 17 S 5.067634 0.000000 18 O 6.236312 1.408073 0.000000 19 O 4.707972 1.406922 2.622948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937016 0.7105793 0.6953288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9548129559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 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) = -0.129745129254E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087184 0.000008892 0.000105987 2 6 -0.000119005 0.000008372 0.000139709 3 6 -0.000082400 0.000013180 0.000085428 4 6 -0.000073788 0.000019584 0.000073402 5 1 -0.000022892 -0.000003183 0.000022815 6 1 -0.000010528 -0.000000352 0.000011343 7 6 -0.000196105 -0.000001346 0.000215781 8 6 -0.000058429 0.000011470 0.000055610 9 1 -0.000003707 0.000003073 0.000003533 10 6 -0.000112870 0.000009047 0.000108663 11 6 -0.000185797 -0.000011870 0.000200825 12 1 0.000001007 0.000004805 0.000000655 13 1 -0.000008159 0.000001237 0.000007547 14 1 -0.000021422 -0.000002195 0.000019824 15 1 0.000001317 0.000000825 0.000006264 16 1 -0.000007708 0.000001108 0.000008829 17 16 0.000643811 -0.000014895 -0.000654826 18 8 -0.000084771 0.000031321 -0.000057970 19 8 0.000428631 -0.000079074 -0.000353418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654826 RMS 0.000159046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018505438 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.12753 # 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 -1.785373 2.063295 0.242237 2 6 0 -1.299330 0.866234 0.611142 3 6 0 -1.834771 -0.417551 0.083848 4 6 0 -2.856879 -0.475710 -0.786122 5 1 0 0.189207 1.731064 1.962903 6 1 0 -1.406780 3.000701 0.620869 7 6 0 -0.185470 0.784503 1.572016 8 6 0 -1.193409 -1.658367 0.553806 9 1 0 -3.248692 -1.402609 -1.179242 10 6 0 -0.172870 -1.650409 1.432570 11 6 0 0.342871 -0.392525 1.959498 12 1 0 -1.585782 -2.590542 0.145194 13 1 0 0.299868 -2.568910 1.776884 14 1 0 1.167580 -0.447867 2.670130 15 1 0 -2.599568 2.189859 -0.455980 16 1 0 -3.370112 0.394347 -1.168491 17 16 0 1.712995 0.370259 -1.174323 18 8 0 2.808898 0.641629 -0.333086 19 8 0 1.173095 -0.740414 -1.848162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343608 0.000000 3 C 2.486387 1.487562 0.000000 4 C 2.941461 2.485783 1.343478 0.000000 5 H 2.640082 2.188820 3.499126 4.658930 0.000000 6 H 1.079549 2.137192 3.486548 4.020926 2.441353 7 C 2.441988 1.473310 2.525822 3.779600 1.090483 8 C 3.781304 2.527472 1.473713 2.441560 3.922426 9 H 4.021740 3.486135 2.136564 1.080371 5.613567 10 C 4.220030 2.877004 2.470001 3.675107 3.441906 11 C 3.675521 2.469689 2.874163 4.217078 2.129145 12 H 4.659125 3.499781 2.188070 2.637338 5.013076 13 H 5.306664 3.964417 3.471513 4.573350 4.305418 14 H 4.573896 3.471591 3.962813 5.304972 2.491009 15 H 1.080019 2.140409 2.770364 2.698233 3.720048 16 H 2.699433 2.770904 2.141215 1.080099 4.925565 17 S 4.136616 3.536662 3.845814 4.663702 3.743783 18 O 4.843496 4.221321 4.781146 5.792643 3.649824 19 O 4.580730 3.839580 3.589452 4.175966 4.647629 6 7 8 9 10 6 H 0.000000 7 C 2.703297 0.000000 8 C 4.664434 2.832014 0.000000 9 H 5.101194 4.662211 2.700567 0.000000 10 C 4.879982 2.438935 1.346769 4.042728 0.000000 11 C 4.045639 1.347101 2.436899 4.875580 1.458051 12 H 5.614295 3.922706 1.090812 2.435280 2.130142 13 H 5.938820 3.394540 2.134217 4.763530 1.088888 14 H 4.766490 2.134323 3.393878 5.935711 2.185056 15 H 1.799948 3.451907 4.219692 3.721599 4.919669 16 H 3.721500 4.219543 3.452243 1.801086 4.600967 17 S 4.458131 3.364245 3.943214 5.268911 3.799405 18 O 4.924143 3.551910 4.700533 6.448976 4.154747 19 O 5.171828 3.983552 3.494628 4.520858 3.660999 11 12 13 14 15 11 C 0.000000 12 H 3.441319 0.000000 13 H 2.184456 2.493703 0.000000 14 H 1.090049 4.306665 2.459601 0.000000 15 H 4.600129 4.923557 6.003190 5.560717 0.000000 16 H 4.918305 3.717414 5.561014 6.002915 2.079729 17 S 3.504271 4.624868 4.398326 3.968202 4.735521 18 O 3.522315 5.476212 4.588547 3.591689 5.627044 19 O 3.912617 3.873996 4.152936 4.527756 4.975707 16 17 18 19 16 H 0.000000 17 S 5.083168 0.000000 18 O 6.240129 1.407950 0.000000 19 O 4.731846 1.406821 2.623232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889214 0.7056751 0.6903077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5681504786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -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) = -0.130524820690E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082814 0.000010673 0.000101148 2 6 -0.000111856 0.000010203 0.000132982 3 6 -0.000073964 0.000014702 0.000078431 4 6 -0.000069496 0.000020337 0.000070168 5 1 -0.000022863 -0.000003865 0.000021747 6 1 -0.000010367 -0.000000395 0.000010820 7 6 -0.000188111 0.000000780 0.000206339 8 6 -0.000044561 0.000014182 0.000043450 9 1 -0.000003192 0.000003365 0.000003292 10 6 -0.000098161 0.000013315 0.000094705 11 6 -0.000175310 -0.000009850 0.000188539 12 1 0.000002797 0.000006062 -0.000000156 13 1 -0.000006605 0.000001950 0.000006123 14 1 -0.000020894 -0.000002165 0.000018413 15 1 0.000001997 0.000000902 0.000006366 16 1 -0.000007516 0.000000749 0.000009032 17 16 0.000593108 -0.000028179 -0.000598504 18 8 -0.000090566 0.000027245 -0.000062025 19 8 0.000408375 -0.000080011 -0.000330870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598504 RMS 0.000147807 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019899699 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.43073 # 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 -1.789846 2.064012 0.247759 2 6 0 -1.305463 0.866761 0.618222 3 6 0 -1.838723 -0.416705 0.087941 4 6 0 -2.860631 -0.474576 -0.782286 5 1 0 0.176122 1.730745 1.978067 6 1 0 -1.412845 3.001196 0.628537 7 6 0 -0.195545 0.784516 1.583583 8 6 0 -1.195805 -1.657513 0.555720 9 1 0 -3.250988 -1.401221 -1.177425 10 6 0 -0.177872 -1.649941 1.437487 11 6 0 0.333561 -0.392540 1.969806 12 1 0 -1.585064 -2.589305 0.143300 13 1 0 0.295854 -2.568450 1.780444 14 1 0 1.155756 -0.448315 2.683257 15 1 0 -2.600894 2.190983 -0.454024 16 1 0 -3.375322 0.395494 -1.162648 17 16 0 1.723395 0.369147 -1.187415 18 8 0 2.808259 0.643688 -0.333191 19 8 0 1.189492 -0.743976 -1.861805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343607 0.000000 3 C 2.486340 1.487564 0.000000 4 C 2.941428 2.485790 1.343481 0.000000 5 H 2.640088 2.188776 3.499102 4.658847 0.000000 6 H 1.079554 2.137160 3.486497 4.020883 2.441330 7 C 2.441993 1.473297 2.525848 3.779594 1.090461 8 C 3.781200 2.527427 1.473691 2.441566 3.922441 9 H 4.021682 3.486138 2.136566 1.080363 5.613504 10 C 4.219877 2.876881 2.469933 3.675060 3.441885 11 C 3.675453 2.469619 2.874164 4.217061 2.129129 12 H 4.658992 3.499731 2.188058 2.637396 5.013081 13 H 5.306503 3.964296 3.471454 4.573324 4.305399 14 H 4.573840 3.471512 3.962773 5.304907 2.491040 15 H 1.080009 2.140425 2.770319 2.698226 3.720041 16 H 2.699432 2.770904 2.141209 1.080095 4.925418 17 S 4.156339 3.561169 3.864295 4.678599 3.777337 18 O 4.847412 4.228198 4.785001 5.795560 3.667663 19 O 4.605596 3.869084 3.616449 4.200170 4.679293 6 7 8 9 10 6 H 0.000000 7 C 2.703257 0.000000 8 C 4.664330 2.832053 0.000000 9 H 5.101132 4.662225 2.700602 0.000000 10 C 4.879818 2.438900 1.346758 4.042730 0.000000 11 C 4.045538 1.347064 2.436956 4.875602 1.458076 12 H 5.614162 3.922734 1.090802 2.435397 2.130144 13 H 5.938644 3.394496 2.134198 4.763559 1.088896 14 H 4.766415 2.134285 3.393879 5.935679 2.185042 15 H 1.799957 3.451912 4.219571 3.721540 4.919507 16 H 3.721471 4.219491 3.452234 1.801073 4.600890 17 S 4.478991 3.396070 3.958231 5.280037 3.818591 18 O 4.929552 3.566048 4.703001 6.450493 4.160891 19 O 5.196179 4.015634 3.516905 4.540728 3.684533 11 12 13 14 15 11 C 0.000000 12 H 3.441370 0.000000 13 H 2.184460 2.493698 0.000000 14 H 1.090013 4.306659 2.459568 0.000000 15 H 4.600062 4.923399 6.003016 5.560652 0.000000 16 H 4.918240 3.717465 5.560961 6.002805 2.079824 17 S 3.532682 4.633480 4.413109 3.996568 4.749360 18 O 3.535773 5.475452 4.593197 3.608628 5.627403 19 O 3.941747 3.888938 4.170524 4.554793 4.996284 16 17 18 19 16 H 0.000000 17 S 5.098846 0.000000 18 O 6.243900 1.407836 0.000000 19 O 4.756547 1.406733 2.623487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842808 0.7008653 0.6853551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1876433513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 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) = -0.131252143901E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078676 0.000012222 0.000096389 2 6 -0.000104741 0.000011673 0.000125963 3 6 -0.000066294 0.000015885 0.000071870 4 6 -0.000065502 0.000020910 0.000066932 5 1 -0.000022645 -0.000004613 0.000020449 6 1 -0.000010172 -0.000000464 0.000010259 7 6 -0.000179153 0.000002511 0.000195715 8 6 -0.000032660 0.000016623 0.000032873 9 1 -0.000002756 0.000003649 0.000003098 10 6 -0.000084582 0.000017223 0.000081788 11 6 -0.000164426 -0.000008195 0.000175388 12 1 0.000004304 0.000007329 -0.000000698 13 1 -0.000005226 0.000002681 0.000004840 14 1 -0.000020240 -0.000002170 0.000016868 15 1 0.000002535 0.000000974 0.000006501 16 1 -0.000007225 0.000000315 0.000009177 17 16 0.000541641 -0.000041121 -0.000542602 18 8 -0.000094268 0.000023795 -0.000065410 19 8 0.000390086 -0.000079226 -0.000309402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542602 RMS 0.000136758 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021365141 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.73392 # 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 -1.794410 2.064862 0.253421 2 6 0 -1.311660 0.867420 0.625393 3 6 0 -1.842557 -0.415717 0.091949 4 6 0 -2.864423 -0.473334 -0.778346 5 1 0 0.162554 1.730510 1.993727 6 1 0 -1.419127 3.001815 0.636475 7 6 0 -0.205817 0.784643 1.595356 8 6 0 -1.197732 -1.656470 0.557179 9 1 0 -3.253195 -1.399718 -1.175633 10 6 0 -0.182480 -1.649288 1.442019 11 6 0 0.324250 -0.392418 1.980123 12 1 0 -1.583571 -2.587839 0.140636 13 1 0 0.292468 -2.567772 1.783377 14 1 0 1.143807 -0.448641 2.696516 15 1 0 -2.602195 2.192249 -0.452025 16 1 0 -3.380854 0.396710 -1.156392 17 16 0 1.733502 0.367726 -1.200201 18 8 0 2.807348 0.645759 -0.333452 19 8 0 1.206282 -0.747864 -1.875616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343606 0.000000 3 C 2.486295 1.487567 0.000000 4 C 2.941412 2.485795 1.343482 0.000000 5 H 2.640106 2.188736 3.499073 4.658744 0.000000 6 H 1.079560 2.137127 3.486448 4.020853 2.441324 7 C 2.442003 1.473285 2.525868 3.779570 1.090440 8 C 3.781085 2.527380 1.473671 2.441577 3.922458 9 H 4.021637 3.486140 2.136568 1.080356 5.613422 10 C 4.219715 2.876759 2.469867 3.675011 3.441869 11 C 3.675384 2.469552 2.874160 4.217030 2.129120 12 H 4.658841 3.499678 2.188050 2.637469 5.013086 13 H 5.306329 3.964177 3.471398 4.573298 4.305387 14 H 4.573787 3.471438 3.962729 5.304826 2.491078 15 H 1.079999 2.140440 2.770279 2.698255 3.720046 16 H 2.699465 2.770901 2.141203 1.080090 4.925242 17 S 4.176056 3.585456 3.882220 4.693214 3.811329 18 O 4.851232 4.234943 4.788456 5.798214 3.686106 19 O 4.631239 3.899258 3.643768 4.224926 4.712061 6 7 8 9 10 6 H 0.000000 7 C 2.703225 0.000000 8 C 4.664217 2.832090 0.000000 9 H 5.101082 4.662223 2.700646 0.000000 10 C 4.879647 2.438868 1.346748 4.042732 0.000000 11 C 4.045439 1.347030 2.437012 4.875610 1.458099 12 H 5.614012 3.922761 1.090793 2.435537 2.130149 13 H 5.938455 3.394455 2.134181 4.763593 1.088905 14 H 4.766345 2.134251 3.393880 5.935631 2.185029 15 H 1.799967 3.451920 4.219436 3.721510 4.919332 16 H 3.721467 4.219416 3.452230 1.801061 4.600809 17 S 4.500097 3.427815 3.972139 5.290710 3.836751 18 O 4.935063 3.580328 4.704694 6.451622 4.166367 19 O 5.221443 4.048486 3.538833 4.560901 3.707820 11 12 13 14 15 11 C 0.000000 12 H 3.441420 0.000000 13 H 2.184465 2.493696 0.000000 14 H 1.089978 4.306656 2.459537 0.000000 15 H 4.599993 4.923219 6.002824 5.560588 0.000000 16 H 4.918155 3.717532 5.560907 6.002672 2.080001 17 S 3.560656 4.640709 4.426677 4.024748 4.763079 18 O 3.549115 5.473672 4.596996 3.625711 5.627508 19 O 3.971278 3.903083 4.187523 4.582338 5.017506 16 17 18 19 16 H 0.000000 17 S 5.114626 0.000000 18 O 6.247648 1.407729 0.000000 19 O 4.782169 1.406658 2.623713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797971 0.6961456 0.6804729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8132281345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 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) = -0.131928313943E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 -0.000074774 0.000013559 0.000091711 2 6 -0.000097710 0.000012795 0.000118728 3 6 -0.000059338 0.000016747 0.000065706 4 6 -0.000061770 0.000021310 0.000063690 5 1 -0.000022252 -0.000005408 0.000018969 6 1 -0.000009947 -0.000000557 0.000009672 7 6 -0.000169397 0.000003870 0.000184165 8 6 -0.000022587 0.000018806 0.000023696 9 1 -0.000002389 0.000003921 0.000002936 10 6 -0.000072041 0.000020768 0.000069843 11 6 -0.000153247 -0.000006848 0.000161569 12 1 0.000005542 0.000008578 -0.000001014 13 1 -0.000004016 0.000003424 0.000003687 14 1 -0.000019462 -0.000002202 0.000015232 15 1 0.000002928 0.000001045 0.000006656 16 1 -0.000006843 -0.000000184 0.000009267 17 16 0.000489753 -0.000053797 -0.000488035 18 8 -0.000095944 0.000020855 -0.000068021 19 8 0.000373496 -0.000076681 -0.000288458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489753 RMS 0.000125968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022921866 at pt 286 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.03712 # 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 -1.799084 2.065847 0.259239 2 6 0 -1.317922 0.868215 0.632645 3 6 0 -1.846287 -0.414582 0.095875 4 6 0 -2.868272 -0.471980 -0.774297 5 1 0 0.148553 1.730354 2.009804 6 1 0 -1.425638 3.002560 0.644688 7 6 0 -0.216253 0.784883 1.607284 8 6 0 -1.199214 -1.655229 0.558198 9 1 0 -3.255340 -1.398095 -1.173852 10 6 0 -0.186692 -1.648445 1.446150 11 6 0 0.314974 -0.392160 1.990394 12 1 0 -1.581356 -2.586134 0.137253 13 1 0 0.289707 -2.566870 1.785671 14 1 0 1.131794 -0.448846 2.709818 15 1 0 -2.603520 2.193662 -0.449932 16 1 0 -3.386713 0.397995 -1.149729 17 16 0 1.743268 0.365983 -1.212619 18 8 0 2.806185 0.647857 -0.333884 19 8 0 1.223546 -0.752076 -1.889632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343604 0.000000 3 C 2.486251 1.487569 0.000000 4 C 2.941416 2.485799 1.343483 0.000000 5 H 2.640137 2.188698 3.499038 4.658619 0.000000 6 H 1.079566 2.137095 3.486402 4.020838 2.441337 7 C 2.442017 1.473275 2.525883 3.779528 1.090423 8 C 3.780956 2.527331 1.473652 2.441592 3.922475 9 H 4.021607 3.486141 2.136570 1.080349 5.613319 10 C 4.219542 2.876639 2.469801 3.674959 3.441857 11 C 3.675315 2.469489 2.874153 4.216982 2.129118 12 H 4.658671 3.499620 2.188044 2.637560 5.013093 13 H 5.306139 3.964057 3.471344 4.573274 4.305380 14 H 4.573736 3.471369 3.962681 5.304725 2.491123 15 H 1.079990 2.140455 2.770243 2.698325 3.720062 16 H 2.699535 2.770896 2.141196 1.080087 4.925032 17 S 4.195732 3.609449 3.899532 4.707506 3.845600 18 O 4.854997 4.241579 4.791552 5.800643 3.705088 19 O 4.657749 3.930176 3.671514 4.250341 4.745911 6 7 8 9 10 6 H 0.000000 7 C 2.703200 0.000000 8 C 4.664091 2.832127 0.000000 9 H 5.101045 4.662205 2.700697 0.000000 10 C 4.879465 2.438837 1.346739 4.042732 0.000000 11 C 4.045340 1.346999 2.437066 4.875602 1.458122 12 H 5.613843 3.922786 1.090784 2.435704 2.130155 13 H 5.938249 3.394417 2.134167 4.763630 1.088914 14 H 4.766279 2.134221 3.393881 5.935562 2.185017 15 H 1.799977 3.451933 4.219285 3.721511 4.919144 16 H 3.721493 4.219315 3.452230 1.801049 4.600722 17 S 4.521404 3.459343 3.984883 5.300901 3.853793 18 O 4.940704 3.594724 4.705660 6.452406 4.171191 19 O 5.247689 4.082117 3.560522 4.581495 3.730909 11 12 13 14 15 11 C 0.000000 12 H 3.441470 0.000000 13 H 2.184470 2.493698 0.000000 14 H 1.089944 4.306654 2.459508 0.000000 15 H 4.599921 4.923013 6.002612 5.560525 0.000000 16 H 4.918048 3.717615 5.560851 6.002511 2.080271 17 S 3.588050 4.646533 4.438943 4.052575 4.776680 18 O 3.562308 5.470940 4.599961 3.642865 5.627423 19 O 4.001205 3.916568 4.203972 4.610347 5.039498 16 17 18 19 16 H 0.000000 17 S 5.130466 0.000000 18 O 6.251401 1.407630 0.000000 19 O 4.808805 1.406596 2.623911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754890 0.6915124 0.6756640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4449238115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000446 0.000084 0.000501 Rot= 1.000000 -0.000055 0.000023 -0.000008 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) = -0.132554741123E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 -0.000071105 0.000014684 0.000087130 2 6 -0.000090850 0.000013587 0.000111374 3 6 -0.000053049 0.000017299 0.000059912 4 6 -0.000058264 0.000021551 0.000060437 5 1 -0.000021710 -0.000006231 0.000017360 6 1 -0.000009708 -0.000000669 0.000009075 7 6 -0.000159017 0.000004868 0.000171988 8 6 -0.000014190 0.000020749 0.000015740 9 1 -0.000002078 0.000004181 0.000002798 10 6 -0.000060489 0.000023952 0.000058854 11 6 -0.000141908 -0.000005747 0.000147302 12 1 0.000006525 0.000009788 -0.000001148 13 1 -0.000002960 0.000004173 0.000002647 14 1 -0.000018570 -0.000002248 0.000013546 15 1 0.000003183 0.000001115 0.000006797 16 1 -0.000006387 -0.000000743 0.000009318 17 16 0.000437988 -0.000066324 -0.000435804 18 8 -0.000095763 0.000018297 -0.000069786 19 8 0.000358351 -0.000072282 -0.000267538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437988 RMS 0.000115540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024621685 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.34031 # 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 -1.803891 2.066971 0.265230 2 6 0 -1.324252 0.869148 0.639969 3 6 0 -1.849929 -0.413297 0.099722 4 6 0 -2.872193 -0.470513 -0.770133 5 1 0 0.134173 1.730274 2.026225 6 1 0 -1.432389 3.003433 0.653182 7 6 0 -0.226822 0.785237 1.619316 8 6 0 -1.200272 -1.653783 0.558788 9 1 0 -3.257447 -1.396348 -1.172066 10 6 0 -0.190500 -1.647406 1.449857 11 6 0 0.305769 -0.391766 2.000559 12 1 0 -1.578468 -2.584176 0.133195 13 1 0 0.287577 -2.565733 1.787310 14 1 0 1.119781 -0.448933 2.723072 15 1 0 -2.604917 2.195227 -0.447698 16 1 0 -3.392905 0.399349 -1.142664 17 16 0 1.752646 0.363902 -1.224612 18 8 0 2.804794 0.649990 -0.334500 19 8 0 1.241358 -0.756617 -1.903872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343601 0.000000 3 C 2.486210 1.487571 0.000000 4 C 2.941441 2.485800 1.343482 0.000000 5 H 2.640182 2.188663 3.498996 4.658467 0.000000 6 H 1.079575 2.137063 3.486359 4.020841 2.441372 7 C 2.442036 1.473266 2.525892 3.779466 1.090407 8 C 3.780812 2.527279 1.473636 2.441613 3.922494 9 H 4.021595 3.486142 2.136572 1.080343 5.613191 10 C 4.219356 2.876518 2.469736 3.674903 3.441850 11 C 3.675244 2.469428 2.874140 4.216915 2.129121 12 H 4.658478 3.499556 2.188042 2.637668 5.013101 13 H 5.305932 3.963936 3.471292 4.573249 4.305379 14 H 4.573687 3.471303 3.962627 5.304601 2.491176 15 H 1.079980 2.140469 2.770212 2.698439 3.720093 16 H 2.699647 2.770887 2.141188 1.080083 4.924784 17 S 4.215332 3.633075 3.916177 4.721433 3.879996 18 O 4.858754 4.248134 4.794328 5.802886 3.724547 19 O 4.685210 3.961893 3.699773 4.276508 4.780811 6 7 8 9 10 6 H 0.000000 7 C 2.703183 0.000000 8 C 4.663952 2.832162 0.000000 9 H 5.101023 4.662169 2.700758 0.000000 10 C 4.879270 2.438808 1.346732 4.042731 0.000000 11 C 4.045242 1.346972 2.437120 4.875576 1.458145 12 H 5.613653 3.922811 1.090776 2.435901 2.130163 13 H 5.938025 3.394382 2.134154 4.763671 1.088925 14 H 4.766219 2.134195 3.393882 5.935471 2.185005 15 H 1.799987 3.451950 4.219113 3.721548 4.918938 16 H 3.721551 4.219185 3.452235 1.801039 4.600627 17 S 4.542871 3.490521 3.996410 5.310581 3.869620 18 O 4.946507 3.609208 4.705942 6.452889 4.175374 19 O 5.274981 4.116518 3.582061 4.602613 3.753828 11 12 13 14 15 11 C 0.000000 12 H 3.441520 0.000000 13 H 2.184478 2.493704 0.000000 14 H 1.089912 4.306654 2.459483 0.000000 15 H 4.599846 4.922777 6.002376 5.560462 0.000000 16 H 4.917916 3.717716 5.560791 6.002318 2.080645 17 S 3.614721 4.650927 4.449816 4.079880 4.790167 18 O 3.575315 5.467317 4.602102 3.660006 5.627215 19 O 4.031504 3.929509 4.219885 4.638757 5.062377 16 17 18 19 16 H 0.000000 17 S 5.146325 0.000000 18 O 6.255192 1.407538 0.000000 19 O 4.836537 1.406546 2.624082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713760 0.6869634 0.6709316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0828651098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -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) = -0.133133141439E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-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 -0.000067697 0.000015620 0.000082684 2 6 -0.000084208 0.000014062 0.000103992 3 6 -0.000047393 0.000017567 0.000054473 4 6 -0.000054955 0.000021641 0.000057187 5 1 -0.000021035 -0.000007077 0.000015664 6 1 -0.000009445 -0.000000802 0.000008466 7 6 -0.000148237 0.000005514 0.000159480 8 6 -0.000007316 0.000022465 0.000008854 9 1 -0.000001823 0.000004426 0.000002681 10 6 -0.000049874 0.000026773 0.000048773 11 6 -0.000130574 -0.000004824 0.000132848 12 1 0.000007273 0.000010938 -0.000001135 13 1 -0.000002054 0.000004931 0.000001715 14 1 -0.000017576 -0.000002307 0.000011853 15 1 0.000003300 0.000001185 0.000006925 16 1 -0.000005850 -0.000001352 0.000009322 17 16 0.000386970 -0.000078843 -0.000386847 18 8 -0.000093932 0.000016061 -0.000070665 19 8 0.000344427 -0.000065978 -0.000246271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386970 RMS 0.000105591 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026547670 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.64350 # 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 -1.808856 2.068235 0.271412 2 6 0 -1.330653 0.870220 0.647356 3 6 0 -1.853497 -0.411856 0.103491 4 6 0 -2.876200 -0.468930 -0.765854 5 1 0 0.119467 1.730263 2.042915 6 1 0 -1.439398 3.004434 0.661968 7 6 0 -0.237490 0.785701 1.631402 8 6 0 -1.200927 -1.652123 0.558956 9 1 0 -3.259538 -1.394473 -1.170267 10 6 0 -0.193896 -1.646163 1.453116 11 6 0 0.296678 -0.391232 2.010555 12 1 0 -1.574957 -2.581954 0.128501 13 1 0 0.286083 -2.564353 1.788269 14 1 0 1.107839 -0.448904 2.736181 15 1 0 -2.606441 2.196949 -0.445268 16 1 0 -3.399436 0.400771 -1.135202 17 16 0 1.761590 0.361469 -1.236123 18 8 0 2.803200 0.652169 -0.335310 19 8 0 1.259780 -0.761487 -1.918341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343597 0.000000 3 C 2.486171 1.487574 0.000000 4 C 2.941488 2.485800 1.343480 0.000000 5 H 2.640243 2.188631 3.498947 4.658289 0.000000 6 H 1.079584 2.137032 3.486318 4.020862 2.441431 7 C 2.442061 1.473260 2.525893 3.779382 1.090394 8 C 3.780651 2.527223 1.473621 2.441640 3.922513 9 H 4.021600 3.486142 2.136574 1.080337 5.613038 10 C 4.219156 2.876395 2.469671 3.674841 3.441847 11 C 3.675170 2.469369 2.874121 4.216828 2.129130 12 H 4.658261 3.499486 2.188043 2.637797 5.013109 13 H 5.305705 3.963813 3.471242 4.573223 4.305384 14 H 4.573641 3.471242 3.962568 5.304452 2.491237 15 H 1.079971 2.140483 2.770185 2.698602 3.720137 16 H 2.699804 2.770877 2.141179 1.080081 4.924495 17 S 4.234832 3.656267 3.932106 4.734956 3.914366 18 O 4.862553 4.254635 4.796825 5.804982 3.744418 19 O 4.713690 3.994447 3.728611 4.303503 4.816709 6 7 8 9 10 6 H 0.000000 7 C 2.703176 0.000000 8 C 4.663796 2.832196 0.000000 9 H 5.101018 4.662112 2.700829 0.000000 10 C 4.879061 2.438780 1.346725 4.042727 0.000000 11 C 4.045145 1.346947 2.437172 4.875531 1.458168 12 H 5.613438 3.922834 1.090769 2.436129 2.130173 13 H 5.937779 3.394348 2.134144 4.763715 1.088936 14 H 4.766163 2.134173 3.393883 5.935353 2.184995 15 H 1.799998 3.451971 4.218920 3.721622 4.918713 16 H 3.721643 4.219025 3.452244 1.801028 4.600523 17 S 4.564465 3.521220 4.006665 5.319718 3.884137 18 O 4.952510 3.623752 4.705582 6.453115 4.178921 19 O 5.303368 4.151660 3.603513 4.624340 3.776579 11 12 13 14 15 11 C 0.000000 12 H 3.441570 0.000000 13 H 2.184486 2.493714 0.000000 14 H 1.089881 4.306657 2.459461 0.000000 15 H 4.599766 4.922507 6.002114 5.560398 0.000000 16 H 4.917755 3.717838 5.560728 6.002089 2.081130 17 S 3.640528 4.653867 4.459204 4.106494 4.803554 18 O 3.588094 5.462868 4.603420 3.677046 5.626958 19 O 4.062128 3.942004 4.235253 4.667481 5.086251 16 17 18 19 16 H 0.000000 17 S 5.162162 0.000000 18 O 6.259051 1.407452 0.000000 19 O 4.865433 1.406508 2.624225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674790 0.6824972 0.6662799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7273076105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 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) = -0.133665572164E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 -0.000064544 0.000016362 0.000078402 2 6 -0.000077869 0.000014234 0.000096684 3 6 -0.000042320 0.000017569 0.000049379 4 6 -0.000051826 0.000021598 0.000053954 5 1 -0.000020253 -0.000007923 0.000013930 6 1 -0.000009183 -0.000000953 0.000007875 7 6 -0.000137218 0.000005818 0.000146914 8 6 -0.000001826 0.000023967 0.000002887 9 1 -0.000001607 0.000004658 0.000002577 10 6 -0.000040184 0.000029240 0.000039629 11 6 -0.000119413 -0.000004034 0.000118447 12 1 0.000007809 0.000012012 -0.000001022 13 1 -0.000001288 0.000005694 0.000000879 14 1 -0.000016498 -0.000002368 0.000010197 15 1 0.000003288 0.000001258 0.000007003 16 1 -0.000005253 -0.000002012 0.000009300 17 16 0.000337455 -0.000091467 -0.000342028 18 8 -0.000090730 0.000014066 -0.000070648 19 8 0.000331462 -0.000057719 -0.000224359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342028 RMS 0.000096246 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028856635 at pt 286 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.94669 # 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 -1.814008 2.069642 0.277804 2 6 0 -1.337128 0.871434 0.654794 3 6 0 -1.857004 -0.410257 0.107181 4 6 0 -2.880306 -0.467229 -0.761459 5 1 0 0.104489 1.730316 2.059801 6 1 0 -1.446685 3.005563 0.671059 7 6 0 -0.248224 0.786276 1.643490 8 6 0 -1.201195 -1.650240 0.558706 9 1 0 -3.261636 -1.392467 -1.168446 10 6 0 -0.196870 -1.644710 1.455896 11 6 0 0.287744 -0.390560 2.020321 12 1 0 -1.570868 -2.579455 0.123204 13 1 0 0.285236 -2.562720 1.788519 14 1 0 1.096040 -0.448759 2.749049 15 1 0 -2.608149 2.198829 -0.442591 16 1 0 -3.406311 0.402260 -1.127351 17 16 0 1.770064 0.358671 -1.247108 18 8 0 2.801428 0.654398 -0.336319 19 8 0 1.278852 -0.766687 -1.933017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343591 0.000000 3 C 2.486133 1.487576 0.000000 4 C 2.941559 2.485798 1.343477 0.000000 5 H 2.640319 2.188603 3.498890 4.658081 0.000000 6 H 1.079594 2.137001 3.486279 4.020903 2.441516 7 C 2.442090 1.473256 2.525887 3.779274 1.090382 8 C 3.780472 2.527163 1.473607 2.441672 3.922532 9 H 4.021625 3.486142 2.136576 1.080332 5.612856 10 C 4.218939 2.876271 2.469605 3.674773 3.441848 11 C 3.675094 2.469311 2.874097 4.216719 2.129144 12 H 4.658017 3.499409 2.188048 2.637946 5.013119 13 H 5.305456 3.963687 3.471194 4.573197 4.305395 14 H 4.573595 3.471184 3.962501 5.304275 2.491306 15 H 1.079962 2.140496 2.770161 2.698816 3.720198 16 H 2.700009 2.770863 2.141169 1.080079 4.924163 17 S 4.254216 3.678967 3.947273 4.748042 3.948568 18 O 4.866448 4.261110 4.799080 5.806969 3.764634 19 O 4.743235 4.027848 3.758064 4.331376 4.853530 6 7 8 9 10 6 H 0.000000 7 C 2.703177 0.000000 8 C 4.663624 2.832229 0.000000 9 H 5.101029 4.662034 2.700910 0.000000 10 C 4.878836 2.438754 1.346718 4.042721 0.000000 11 C 4.045046 1.346924 2.437223 4.875464 1.458190 12 H 5.613198 3.922857 1.090761 2.436390 2.130185 13 H 5.937511 3.394317 2.134137 4.763763 1.088948 14 H 4.766113 2.134155 3.393885 5.935208 2.184985 15 H 1.800010 3.451997 4.218702 3.721736 4.918466 16 H 3.721773 4.218832 3.452257 1.801019 4.600409 17 S 4.586161 3.551321 4.015603 5.328290 3.897254 18 O 4.958756 3.638326 4.704617 6.453126 4.181833 19 O 5.332883 4.187488 3.624912 4.646741 3.799134 11 12 13 14 15 11 C 0.000000 12 H 3.441621 0.000000 13 H 2.184495 2.493728 0.000000 14 H 1.089851 4.306661 2.459441 0.000000 15 H 4.599681 4.922202 6.001823 5.560333 0.000000 16 H 4.917564 3.717979 5.560659 6.001823 2.081734 17 S 3.665339 4.655337 4.467020 4.132254 4.816864 18 O 3.600597 5.457650 4.603912 3.693887 5.626730 19 O 4.093000 3.954122 4.250040 4.696408 5.111207 16 17 18 19 16 H 0.000000 17 S 5.177943 0.000000 18 O 6.263013 1.407375 0.000000 19 O 4.895538 1.406482 2.624341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638196 0.6781136 0.6617132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3786427640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 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) = -0.134154400063E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061667 0.000016922 0.000074325 2 6 -0.000071878 0.000014128 0.000089535 3 6 -0.000037796 0.000017311 0.000044624 4 6 -0.000048850 0.000021431 0.000050754 5 1 -0.000019385 -0.000008765 0.000012201 6 1 -0.000008912 -0.000001123 0.000007293 7 6 -0.000126168 0.000005783 0.000134550 8 6 0.000002420 0.000025282 -0.000002274 9 1 -0.000001428 0.000004877 0.000002479 10 6 -0.000031377 0.000031351 0.000031385 11 6 -0.000108578 -0.000003319 0.000104321 12 1 0.000008147 0.000012998 -0.000000828 13 1 -0.000000662 0.000006461 0.000000134 14 1 -0.000015353 -0.000002423 0.000008611 15 1 0.000003152 0.000001334 0.000007039 16 1 -0.000004596 -0.000002712 0.000009253 17 16 0.000290263 -0.000104256 -0.000301937 18 8 -0.000086512 0.000012282 -0.000069822 19 8 0.000319180 -0.000047562 -0.000201646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319180 RMS 0.000087621 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031803167 at pt 286 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 14.24987 # 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 -1.819379 2.071190 0.284429 2 6 0 -1.343682 0.872789 0.662276 3 6 0 -1.860461 -0.408495 0.110790 4 6 0 -2.884523 -0.465409 -0.756952 5 1 0 0.089297 1.730428 2.076807 6 1 0 -1.454277 3.006818 0.680470 7 6 0 -0.258989 0.786959 1.655528 8 6 0 -1.201098 -1.648129 0.558039 9 1 0 -3.263756 -1.390328 -1.166603 10 6 0 -0.199409 -1.643040 1.458167 11 6 0 0.279011 -0.389746 2.029789 12 1 0 -1.566248 -2.576671 0.117335 13 1 0 0.285047 -2.560824 1.788030 14 1 0 1.084461 -0.448499 2.761576 15 1 0 -2.610106 2.200869 -0.439611 16 1 0 -3.413533 0.403814 -1.119121 17 16 0 1.778039 0.355497 -1.257531 18 8 0 2.799502 0.656684 -0.337529 19 8 0 1.298598 -0.772213 -1.947858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343584 0.000000 3 C 2.486096 1.487578 0.000000 4 C 2.941655 2.485794 1.343472 0.000000 5 H 2.640413 2.188577 3.498824 4.657842 0.000000 6 H 1.079606 2.136970 3.486242 4.020964 2.441628 7 C 2.442126 1.473253 2.525874 3.779142 1.090373 8 C 3.780273 2.527098 1.473596 2.441710 3.922553 9 H 4.021669 3.486142 2.136578 1.080327 5.612646 10 C 4.218704 2.876143 2.469539 3.674698 3.441853 11 C 3.675014 2.469255 2.874066 4.216586 2.129164 12 H 4.657746 3.499324 2.188056 2.638115 5.013129 13 H 5.305184 3.963557 3.471147 4.573169 4.305410 14 H 4.573552 3.471130 3.962428 5.304070 2.491382 15 H 1.079953 2.140509 2.770142 2.699082 3.720276 16 H 2.700263 2.770848 2.141158 1.080077 4.923787 17 S 4.273484 3.701134 3.961650 4.760667 3.982474 18 O 4.870495 4.267585 4.801131 5.808886 3.785124 19 O 4.773869 4.062077 3.788136 4.360147 4.891171 6 7 8 9 10 6 H 0.000000 7 C 2.703188 0.000000 8 C 4.663434 2.832261 0.000000 9 H 5.101058 4.661934 2.701002 0.000000 10 C 4.878595 2.438729 1.346713 4.042710 0.000000 11 C 4.044947 1.346904 2.437273 4.875376 1.458213 12 H 5.612932 3.922878 1.090755 2.436686 2.130199 13 H 5.937220 3.394287 2.134131 4.763814 1.088960 14 H 4.766069 2.134141 3.393886 5.935034 2.184977 15 H 1.800022 3.452028 4.218458 3.721890 4.918196 16 H 3.721941 4.218605 3.452276 1.801009 4.600285 17 S 4.607952 3.580719 4.023191 5.336279 3.908896 18 O 4.965288 3.652891 4.703085 6.452963 4.184104 19 O 5.363535 4.223918 3.646262 4.669850 3.821435 11 12 13 14 15 11 C 0.000000 12 H 3.441672 0.000000 13 H 2.184506 2.493746 0.000000 14 H 1.089822 4.306668 2.459425 0.000000 15 H 4.599589 4.921860 6.001501 5.560267 0.000000 16 H 4.917343 3.718141 5.560585 6.001516 2.082458 17 S 3.689031 4.655333 4.473186 4.157003 4.830135 18 O 3.612767 5.451721 4.603569 3.710424 5.626614 19 O 4.124017 3.965909 4.264184 4.725401 5.137313 16 17 18 19 16 H 0.000000 17 S 5.193642 0.000000 18 O 6.267108 1.407304 0.000000 19 O 4.926868 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604198 0.6738132 0.6572355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0373672639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 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) = -0.134602220318E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059054 0.000017298 0.000070485 2 6 -0.000066291 0.000013766 0.000082616 3 6 -0.000033772 0.000016820 0.000040196 4 6 -0.000046012 0.000021152 0.000047606 5 1 -0.000018448 -0.000009585 0.000010514 6 1 -0.000008648 -0.000001313 0.000006740 7 6 -0.000115209 0.000005414 0.000122582 8 6 0.000005550 0.000026420 -0.000006737 9 1 -0.000001276 0.000005085 0.000002386 10 6 -0.000023448 0.000033113 0.000024052 11 6 -0.000098213 -0.000002629 0.000090673 12 1 0.000008310 0.000013883 -0.000000591 13 1 -0.000000168 0.000007231 -0.000000530 14 1 -0.000014159 -0.000002464 0.000007130 15 1 0.000002898 0.000001412 0.000007015 16 1 -0.000003890 -0.000003448 0.000009190 17 16 0.000246216 -0.000117074 -0.000266872 18 8 -0.000081644 0.000010655 -0.000068313 19 8 0.000307259 -0.000035735 -0.000178141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307259 RMS 0.000079812 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035692936 at pt 382 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 14.55304 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55304 2 -0.01986 -14.24987 3 -0.01981 -13.94669 4 -0.01975 -13.64350 5 -0.01970 -13.34031 6 -0.01963 -13.03712 7 -0.01957 -12.73392 8 -0.01949 -12.43073 9 -0.01942 -12.12753 10 -0.01933 -11.82433 11 -0.01924 -11.52113 12 -0.01915 -11.21793 13 -0.01905 -10.91474 14 -0.01894 -10.61155 15 -0.01883 -10.30836 16 -0.01871 -10.00517 17 -0.01858 -9.70198 18 -0.01844 -9.39878 19 -0.01829 -9.09559 20 -0.01812 -8.79239 21 -0.01795 -8.48918 22 -0.01775 -8.18598 23 -0.01754 -7.88277 24 -0.01732 -7.57956 25 -0.01707 -7.27636 26 -0.01680 -6.97316 27 -0.01650 -6.66996 28 -0.01618 -6.36677 29 -0.01582 -6.06358 30 -0.01544 -5.76040 31 -0.01501 -5.45722 32 -0.01455 -5.15404 33 -0.01404 -4.85085 34 -0.01349 -4.54767 35 -0.01289 -4.24447 36 -0.01222 -3.94127 37 -0.01150 -3.63807 38 -0.01071 -3.33485 39 -0.00985 -3.03164 40 -0.00891 -2.72843 41 -0.00791 -2.42522 42 -0.00683 -2.12202 43 -0.00569 -1.81882 44 -0.00451 -1.51564 45 -0.00330 -1.21247 46 -0.00214 -0.90933 47 -0.00109 -0.60620 48 -0.00031 -0.30311 49 0.00000 0.00000 50 -0.00040 0.30317 51 -0.00176 0.60631 52 -0.00421 0.90948 53 -0.00771 1.21267 54 -0.01202 1.51585 55 -0.01677 1.81902 56 -0.02155 2.12212 57 -0.02595 2.42506 58 -0.02969 2.72761 59 -0.03265 3.02970 60 -0.03489 3.33171 61 -0.03654 3.63343 62 -0.03770 3.93461 63 -0.03853 4.23622 64 -0.03914 4.53826 65 -0.03957 4.84011 66 -0.03989 5.14177 67 -0.04012 5.44364 68 -0.04028 5.74593 69 -0.04040 6.04861 70 -0.04048 6.35120 71 -0.04052 6.65009 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819379 2.071190 0.284429 2 6 0 -1.343682 0.872789 0.662276 3 6 0 -1.860461 -0.408495 0.110790 4 6 0 -2.884523 -0.465409 -0.756952 5 1 0 0.089297 1.730428 2.076807 6 1 0 -1.454277 3.006818 0.680470 7 6 0 -0.258989 0.786959 1.655528 8 6 0 -1.201098 -1.648129 0.558039 9 1 0 -3.263756 -1.390328 -1.166603 10 6 0 -0.199409 -1.643040 1.458167 11 6 0 0.279011 -0.389746 2.029789 12 1 0 -1.566248 -2.576671 0.117335 13 1 0 0.285047 -2.560824 1.788030 14 1 0 1.084461 -0.448499 2.761576 15 1 0 -2.610106 2.200869 -0.439611 16 1 0 -3.413533 0.403814 -1.119121 17 16 0 1.778039 0.355497 -1.257531 18 8 0 2.799502 0.656684 -0.337529 19 8 0 1.298598 -0.772213 -1.947858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343584 0.000000 3 C 2.486096 1.487578 0.000000 4 C 2.941655 2.485794 1.343472 0.000000 5 H 2.640413 2.188577 3.498824 4.657842 0.000000 6 H 1.079606 2.136970 3.486242 4.020964 2.441628 7 C 2.442126 1.473253 2.525874 3.779142 1.090373 8 C 3.780273 2.527098 1.473596 2.441710 3.922553 9 H 4.021669 3.486142 2.136578 1.080327 5.612646 10 C 4.218704 2.876143 2.469539 3.674698 3.441853 11 C 3.675014 2.469255 2.874066 4.216586 2.129164 12 H 4.657746 3.499324 2.188056 2.638115 5.013129 13 H 5.305184 3.963557 3.471147 4.573169 4.305410 14 H 4.573552 3.471130 3.962428 5.304070 2.491382 15 H 1.079953 2.140509 2.770142 2.699082 3.720276 16 H 2.700263 2.770848 2.141158 1.080077 4.923787 17 S 4.273484 3.701134 3.961650 4.760667 3.982474 18 O 4.870495 4.267585 4.801131 5.808886 3.785124 19 O 4.773869 4.062077 3.788136 4.360147 4.891171 6 7 8 9 10 6 H 0.000000 7 C 2.703188 0.000000 8 C 4.663434 2.832261 0.000000 9 H 5.101058 4.661934 2.701002 0.000000 10 C 4.878595 2.438729 1.346713 4.042710 0.000000 11 C 4.044947 1.346904 2.437273 4.875376 1.458213 12 H 5.612932 3.922878 1.090755 2.436686 2.130199 13 H 5.937220 3.394287 2.134131 4.763814 1.088960 14 H 4.766069 2.134141 3.393886 5.935034 2.184977 15 H 1.800022 3.452028 4.218458 3.721890 4.918196 16 H 3.721941 4.218605 3.452276 1.801009 4.600285 17 S 4.607952 3.580719 4.023191 5.336279 3.908896 18 O 4.965288 3.652891 4.703085 6.452963 4.184104 19 O 5.363535 4.223918 3.646262 4.669850 3.821435 11 12 13 14 15 11 C 0.000000 12 H 3.441672 0.000000 13 H 2.184506 2.493746 0.000000 14 H 1.089822 4.306668 2.459425 0.000000 15 H 4.599589 4.921860 6.001501 5.560267 0.000000 16 H 4.917343 3.718141 5.560585 6.001516 2.082458 17 S 3.689031 4.655333 4.473186 4.157003 4.830135 18 O 3.612767 5.451721 4.603569 3.710424 5.626614 19 O 4.124017 3.965909 4.264184 4.725401 5.137313 16 17 18 19 16 H 0.000000 17 S 5.193642 0.000000 18 O 6.267108 1.407304 0.000000 19 O 4.926868 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604198 0.6738132 0.6572355 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 2 1PX 0.00081 0.00015 0.03608 -0.01262 -0.06913 3 1PY -0.00094 0.00051 -0.09950 0.10737 0.06285 4 1PZ 0.00014 0.00029 0.02736 -0.00638 -0.05986 5 2 C 1S 0.00467 -0.00118 0.39662 -0.30005 -0.30264 6 1PX 0.00232 0.00078 0.01891 0.12523 -0.07421 7 1PY -0.00134 0.00104 -0.06324 -0.08135 -0.17604 8 1PZ -0.00016 0.00120 0.01039 0.10986 -0.07620 9 3 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 10 1PX 0.00212 -0.00080 0.04964 0.11772 -0.07126 11 1PY 0.00019 0.00026 0.01428 -0.10813 -0.17649 12 1PZ 0.00053 0.00062 0.04398 0.09265 -0.07546 13 4 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 14 1PX 0.00077 -0.00105 0.08188 -0.07374 0.07966 15 1PY 0.00006 -0.00002 0.00972 -0.04144 -0.04782 16 1PZ 0.00038 -0.00049 0.06994 -0.06492 0.06303 17 5 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 18 6 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 19 7 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 20 1PX 0.00165 0.00189 -0.04183 0.10040 0.02525 21 1PY -0.00223 0.00015 -0.09911 -0.14039 -0.01922 22 1PZ -0.00249 -0.00013 -0.05013 0.07808 0.02462 23 8 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 24 1PX 0.00187 -0.00047 0.03543 0.13770 -0.02857 25 1PY 0.00173 -0.00090 0.10381 -0.04086 0.02273 26 1PZ 0.00027 0.00070 0.04342 0.11852 -0.02103 27 9 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 28 10 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 29 1PX 0.00053 0.00077 -0.06145 -0.00040 -0.09576 30 1PY 0.00246 0.00022 0.09914 0.06867 -0.05846 31 1PZ -0.00161 0.00124 -0.04483 0.00678 -0.09172 32 11 C 1S 0.00693 0.00204 0.33218 0.37223 -0.17147 33 1PX 0.00008 0.00101 -0.09144 -0.03972 0.01565 34 1PY 0.00087 0.00148 0.01927 -0.03686 -0.14314 35 1PZ -0.00361 -0.00036 -0.08296 -0.04129 0.00113 36 12 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 37 13 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 38 14 H 1S 0.00247 0.00134 0.09713 0.14260 -0.06860 39 15 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09073 40 16 H 1S 0.00026 -0.00070 0.06894 -0.14853 0.09364 41 17 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 42 1PX 0.10949 0.28314 -0.00756 -0.00229 0.00481 43 1PY -0.17141 0.26807 0.00274 -0.00185 -0.00056 44 1PZ 0.04500 0.30357 0.00668 0.00212 -0.00137 45 1D 0 0.00118 0.01813 0.00015 0.00008 -0.00011 46 1D+1 0.08017 0.03572 -0.00150 -0.00074 0.00067 47 1D-1 0.06867 -0.02884 -0.00139 -0.00046 -0.00007 48 1D+2 -0.00220 0.05795 0.00027 -0.00029 0.00042 49 1D-2 0.05619 -0.01295 -0.00091 -0.00027 0.00020 50 18 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 51 1PX -0.17787 -0.13668 0.00015 0.00020 0.00061 52 1PY -0.08350 -0.02117 0.00093 -0.00027 -0.00065 53 1PZ -0.16843 -0.11830 0.00397 0.00240 -0.00220 54 19 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 55 1PX 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0.00065 0.00003 37 13 H 1S -0.26063 0.01274 0.20891 0.00597 0.00075 38 14 H 1S -0.26430 0.01206 -0.20526 0.00154 0.00327 39 15 H 1S 0.18633 0.17910 0.10966 0.00258 0.00181 40 16 H 1S 0.18693 0.17795 -0.10879 0.00085 0.00211 41 17 S 1S -0.00208 0.00054 0.00003 -0.00093 0.12214 42 1PX -0.00373 0.00159 0.00122 -0.38138 -0.29554 43 1PY -0.00159 0.00025 0.00258 -0.12058 0.45047 44 1PZ 0.00349 -0.00120 -0.00211 0.46233 -0.12932 45 1D 0 -0.00022 0.00017 0.00004 0.01332 0.02691 46 1D+1 -0.00015 0.00005 0.00006 0.01328 0.04221 47 1D-1 -0.00044 0.00021 0.00053 -0.02955 0.06599 48 1D+2 0.00017 -0.00015 0.00000 -0.02307 0.01773 49 1D-2 0.00027 -0.00007 0.00023 0.01833 0.08492 50 18 O 1S 0.00282 -0.00103 -0.00018 0.00066 0.09032 51 1PX 0.00093 -0.00084 0.00029 -0.34551 -0.13257 52 1PY -0.00022 0.00027 0.00321 -0.10867 0.55307 53 1PZ 0.00213 -0.00032 -0.00220 0.41974 0.03241 54 19 O 1S 0.00047 -0.00026 0.00135 0.00079 0.08479 55 1PX -0.00324 0.00162 0.00080 -0.34465 -0.40878 56 1PY -0.00122 0.00031 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-0.19683 -0.17745 -0.13183 0.00222 38 14 H 1S 0.00321 0.18160 -0.19463 0.13583 -0.00451 39 15 H 1S 0.00011 -0.10129 -0.18122 -0.25275 0.02729 40 16 H 1S 0.00136 0.09460 -0.18900 0.24259 -0.02466 41 17 S 1S 0.00000 -0.00032 0.00070 0.00067 0.00214 42 1PX -0.20908 0.00202 -0.00745 -0.00387 -0.03815 43 1PY -0.20513 -0.00043 0.00095 0.00087 -0.00215 44 1PZ -0.22641 0.00297 0.00242 0.00305 0.03812 45 1D 0 -0.01331 0.00043 0.00028 0.00040 0.00345 46 1D+1 -0.02636 0.00025 0.00051 0.00057 0.00750 47 1D-1 0.02061 -0.00006 0.00059 0.00015 0.00238 48 1D+2 -0.04253 -0.00033 -0.00053 -0.00017 -0.00357 49 1D-2 0.00867 -0.00034 0.00130 0.00057 0.00763 50 18 O 1S 0.33232 -0.00310 0.00272 -0.00002 -0.00099 51 1PX 0.43434 -0.00598 -0.00258 -0.00476 -0.05727 52 1PY 0.01772 -0.00188 0.00448 0.00082 0.00501 53 1PZ 0.36170 0.00092 0.00667 0.00403 0.04618 54 19 O 1S -0.33451 0.00179 -0.00138 0.00026 -0.00063 55 1PX 0.12133 0.00113 -0.00642 -0.00463 -0.04638 56 1PY 0.49921 -0.00408 0.00496 0.00082 0.00772 57 1PZ 0.23146 0.00038 0.00442 0.00245 0.04353 21 22 23 24 25 O O O O O Eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 1 1 C 1S 0.02930 -0.03680 -0.00057 -0.00016 -0.02535 2 1PX 0.18847 -0.20958 -0.00595 0.00077 0.06798 3 1PY 0.17650 0.09369 0.00201 0.00121 0.15974 4 1PZ 0.18248 -0.20117 0.00416 -0.00084 0.09694 5 2 C 1S 0.06501 0.06441 0.00065 0.00068 0.02336 6 1PX -0.07974 0.20026 -0.00545 0.00054 -0.21857 7 1PY -0.14484 -0.13139 -0.00336 -0.00186 -0.25650 8 1PZ -0.08380 0.16410 0.00652 -0.00155 -0.18799 9 3 C 1S 0.06547 -0.06504 -0.00076 0.00028 0.01947 10 1PX 0.05215 -0.19068 0.00674 -0.00372 0.05560 11 1PY 0.16195 0.15685 0.00582 0.00163 0.38115 12 1PZ 0.06481 -0.15725 -0.01198 0.00501 0.05328 13 4 C 1S 0.02812 0.03801 0.00048 -0.00004 -0.02423 14 1PX -0.01483 0.18852 0.00935 -0.00358 -0.04076 15 1PY -0.33374 -0.20835 -0.00329 -0.00172 -0.18437 16 1PZ -0.03927 0.12911 -0.00730 0.00372 -0.07586 17 5 H 1S -0.15496 -0.02917 0.00201 -0.00002 0.24099 18 6 H 1S 0.22764 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0.94946 7 1PY 0.95186 8 1PZ 0.94756 9 3 C 1S 1.09009 10 1PX 0.95822 11 1PY 0.94815 12 1PZ 0.95770 13 4 C 1S 1.12461 14 1PX 1.03760 15 1PY 1.15296 16 1PZ 1.03422 17 5 H 1S 0.84424 18 6 H 1S 0.84238 19 7 C 1S 1.11421 20 1PX 1.00763 21 1PY 1.05430 22 1PZ 1.01903 23 8 C 1S 1.11449 24 1PX 0.99374 25 1PY 1.04314 26 1PZ 0.99891 27 9 H 1S 0.84178 28 10 C 1S 1.10790 29 1PX 1.00827 30 1PY 1.03887 31 1PZ 1.00232 32 11 C 1S 1.10906 33 1PX 1.02452 34 1PY 0.97111 35 1PZ 1.01748 36 12 H 1S 0.84635 37 13 H 1S 0.84865 38 14 H 1S 0.84924 39 15 H 1S 0.84090 40 16 H 1S 0.84301 41 17 S 1S 1.90101 42 1PX 0.79690 43 1PY 0.85336 44 1PZ 0.76959 45 1D 0 0.06585 46 1D+1 0.14423 47 1D-1 0.13704 48 1D+2 0.06529 49 1D-2 0.12219 50 18 O 1S 1.86953 51 1PX 1.55155 52 1PY 1.62396 53 1PZ 1.53175 54 19 O 1S 1.86942 55 1PX 1.57194 56 1PY 1.59303 57 1PZ 1.53424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.374976 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.939054 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844237 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842380 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 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0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.848653 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849236 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840903 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843014 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855457 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576791 19 O 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.568623 Mulliken charges: 1 1 C -0.374976 2 C 0.060946 3 C 0.045842 4 C -0.349392 5 H 0.155763 6 H 0.157620 7 C -0.195168 8 C -0.150289 9 H 0.158216 10 C -0.157367 11 C -0.122173 12 H 0.153655 13 H 0.151347 14 H 0.150764 15 H 0.159097 16 H 0.156986 17 S 1.144543 18 O -0.576791 19 O -0.568623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058259 2 C 0.060946 3 C 0.045842 4 C -0.034190 7 C -0.039405 8 C 0.003366 10 C -0.006020 11 C 0.028591 17 S 1.144543 18 O -0.576791 19 O -0.568623 APT charges: 1 1 C -0.374976 2 C 0.060946 3 C 0.045842 4 C -0.349392 5 H 0.155763 6 H 0.157620 7 C -0.195168 8 C -0.150289 9 H 0.158216 10 C -0.157367 11 C -0.122173 12 H 0.153655 13 H 0.151347 14 H 0.150764 15 H 0.159097 16 H 0.156986 17 S 1.144543 18 O -0.576791 19 O -0.568623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058259 2 C 0.060946 3 C 0.045842 4 C -0.034190 7 C -0.039405 8 C 0.003366 10 C -0.006020 11 C 0.028591 17 S 1.144543 18 O -0.576791 19 O -0.568623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8414 Z= -0.3467 Tot= 1.3919 N-N= 3.270373672639D+02 E-N=-5.827067555103D+02 KE=-3.416342106571D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899454 2 O -1.119734 -0.875588 3 O -1.090491 -1.103849 4 O -1.013457 -1.021475 5 O -0.990742 -1.004166 6 O -0.903177 -0.910127 7 O -0.836601 -0.853449 8 O -0.767621 -0.773437 9 O -0.737152 -0.586229 10 O -0.720252 -0.732816 11 O -0.628630 -0.625178 12 O -0.606108 -0.578033 13 O -0.592474 -0.609937 14 O -0.561293 -0.382105 15 O -0.545649 -0.372391 16 O -0.541875 -0.361595 17 O -0.527693 -0.528167 18 O -0.524697 -0.497968 19 O -0.507594 -0.526198 20 O -0.493173 -0.492383 21 O -0.487289 -0.488951 22 O -0.448780 -0.444169 23 O -0.441591 -0.269022 24 O -0.440837 -0.265278 25 O -0.427027 -0.440968 26 O -0.400694 -0.421784 27 O -0.399171 -0.416797 28 O -0.353095 -0.240858 29 O -0.320004 -0.359340 30 V -0.029355 -0.311690 31 V -0.014825 -0.116574 32 V 0.015372 -0.078971 33 V 0.037404 -0.274233 34 V 0.038055 -0.270520 35 V 0.093560 -0.238307 36 V 0.111281 -0.001420 37 V 0.139323 -0.218830 38 V 0.142233 -0.214370 39 V 0.153121 -0.230537 40 V 0.167257 -0.199470 41 V 0.188473 -0.202568 42 V 0.196309 -0.206990 43 V 0.198618 -0.221784 44 V 0.211317 -0.207368 45 V 0.214184 -0.223413 46 V 0.216849 -0.235454 47 V 0.219284 -0.235838 48 V 0.222206 -0.249778 49 V 0.224469 -0.210621 50 V 0.226506 -0.222577 51 V 0.227689 -0.233068 52 V 0.237955 -0.238593 53 V 0.304133 -0.042811 54 V 0.312100 -0.115233 55 V 0.315456 -0.086390 56 V 0.326832 -0.092780 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416342106571D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.869 4.337 93.117 49.892 11.139 61.113 This type of calculation cannot be archived. SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 4 minutes 28.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 18:53:46 2017.