Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.01076 0.2716 -0.59278 C -2.13061 1.19738 -0.1433 C -0.88551 0.81548 0.51376 C -0.58465 -0.6064 0.6462 C -1.56568 -1.55527 0.12459 C -2.71887 -1.13958 -0.45104 H 0.86718 1.59282 1.53303 H -3.9478 0.55297 -1.06798 H -2.32808 2.26489 -0.24785 H -1.33706 -2.61442 0.23603 H -3.45798 -1.84894 -0.82384 H 0.88957 -2.09566 1.12506 O 1.45955 1.18646 -0.55399 S 1.98417 -0.16861 -0.60386 O 3.2551 -0.6511 -0.16702 C 0.04273 1.76574 0.85093 C 0.63161 -1.04444 1.10534 H -0.06667 2.80519 0.56434 H 1.24737 -0.46904 1.78883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010761 0.271603 -0.592779 2 6 0 -2.130610 1.197383 -0.143298 3 6 0 -0.885505 0.815484 0.513760 4 6 0 -0.584647 -0.606400 0.646204 5 6 0 -1.565680 -1.555271 0.124592 6 6 0 -2.718870 -1.139575 -0.451041 7 1 0 0.867176 1.592816 1.533030 8 1 0 -3.947803 0.552967 -1.067979 9 1 0 -2.328075 2.264891 -0.247854 10 1 0 -1.337057 -2.614419 0.236029 11 1 0 -3.457979 -1.848939 -0.823836 12 1 0 0.889573 -2.095659 1.125055 13 8 0 1.459547 1.186458 -0.553994 14 16 0 1.984170 -0.168614 -0.603858 15 8 0 3.255099 -0.651097 -0.167024 16 6 0 0.042725 1.765737 0.850932 17 6 0 0.631611 -1.044438 1.105338 18 1 0 -0.066665 2.805194 0.564338 19 1 0 1.247371 -0.469040 1.788829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354167 0.000000 3 C 2.457020 1.458718 0.000000 4 C 2.862167 2.503387 1.459387 0.000000 5 C 2.437283 2.822767 2.496912 1.461116 0.000000 6 C 1.448003 2.429430 2.848565 2.458278 1.354254 7 H 4.615524 3.457335 2.171416 2.780432 4.220538 8 H 1.087671 2.138340 3.456658 3.948845 3.397264 9 H 2.135001 1.090641 2.182165 3.476089 3.913259 10 H 3.437634 3.911962 3.470629 2.183233 1.089257 11 H 2.179470 3.391920 3.937758 3.458462 2.136949 12 H 4.875191 4.644820 3.464006 2.149538 2.705774 13 O 4.563126 3.613588 2.603265 2.972128 4.138787 14 S 5.014304 4.359986 3.233041 2.890179 3.880063 15 O 6.347727 5.694146 4.445102 3.925173 4.913500 16 C 3.693307 2.456604 1.370502 2.462223 3.760802 17 C 4.228763 3.770241 2.472027 1.371847 2.459858 18 H 4.052864 2.710290 2.152209 3.451664 4.631855 19 H 4.934805 4.233301 2.797314 2.163504 3.444247 6 7 8 9 10 6 C 0.000000 7 H 4.925670 0.000000 8 H 2.180731 5.570508 0.000000 9 H 3.432841 3.719256 2.495357 0.000000 10 H 2.134628 4.923584 4.306828 5.002392 0.000000 11 H 1.090163 6.008948 2.463470 4.304885 2.491502 12 H 4.052041 3.711037 5.935050 5.590397 2.453031 13 O 4.783325 2.207193 5.468540 3.950040 4.784537 14 S 4.804654 2.986068 5.993696 4.964287 4.209266 15 O 6.000632 3.691545 7.358212 6.299314 5.010487 16 C 4.214544 1.083918 4.591007 2.660297 4.633322 17 C 3.695550 2.682074 5.314701 4.641393 2.663868 18 H 4.860698 1.811155 4.774957 2.462835 5.576189 19 H 4.604096 2.112163 6.016285 4.940270 3.700420 11 12 13 14 15 11 H 0.000000 12 H 4.770771 0.000000 13 O 5.785198 3.730465 0.000000 14 S 5.699901 2.810834 1.453938 0.000000 15 O 6.850667 3.058094 2.598146 1.427892 0.000000 16 C 5.303363 3.962660 2.077683 3.102795 4.146887 17 C 4.592786 1.082589 2.900993 2.349007 2.942161 18 H 5.923596 5.024655 2.490039 3.796596 4.849222 19 H 5.556119 1.792904 2.876545 2.521523 2.808821 16 17 18 19 16 C 0.000000 17 C 2.882463 0.000000 18 H 1.083777 3.949676 0.000000 19 H 2.706483 1.085082 3.734525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0115116 0.6907814 0.5918749 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689513741573 0.513255286870 -1.120189967326 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 -4.026269395987 2.262725946173 -0.270793975390 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673361939301 1.541041425750 0.970865698031 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104822714413 -1.145929926982 1.221148585975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.958706411736 -2.939036252419 0.235444758348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137919690919 -2.153484657883 -0.852343964703 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.638725149011 3.009986020078 2.897006853498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.460266496584 1.044956190523 -2.018187825673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.399424166818 4.280023710837 -0.468376180940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.526671554058 -4.940535906613 0.446030169419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -6.534633283270 -3.493988346411 -1.556824418412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.681049345209 -3.960221577917 2.126045834434 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 O13 Shell 13 SP 6 bf 31 - 34 2.758144108075 2.242080688171 -1.046896939262 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 S14 Shell 14 SPD 6 bf 35 - 43 3.749537901088 -0.318634282170 -1.141126243152 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 O15 Shell 15 SP 6 bf 44 - 47 6.151245645430 -1.230395015943 -0.315629617619 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 C16 Shell 16 SP 6 bf 48 - 51 0.080738549028 3.336759352703 1.608028437709 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 C17 Shell 17 SP 6 bf 52 - 55 1.193571812518 -1.973701782779 2.088786104272 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 H18 Shell 18 S 6 bf 56 - 56 -0.125978592649 5.301048409614 1.066444266380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.357189576104 -0.886357145369 3.380396908564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3123605368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776275140E-02 A.U. after 21 cycles NFock= 20 Conv=0.76D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=9.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16875 -1.10167 -1.08054 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34389 -0.31285 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02283 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08865 0.10089 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23446 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29983 0.33105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08054 -1.01845 -0.99244 1 1 C 1S 0.00692 0.28462 -0.16318 0.35598 0.19455 2 1PX 0.00475 0.10057 -0.04681 0.03777 0.05233 3 1PY -0.00079 -0.01983 0.01451 -0.06051 0.13275 4 1PZ 0.00206 0.05063 -0.02429 0.01930 0.02719 5 2 C 1S 0.01234 0.31345 -0.14614 0.12571 0.39192 6 1PX 0.00714 0.03504 0.00821 -0.14050 0.02506 7 1PY -0.00487 -0.10200 0.05327 -0.09072 0.00507 8 1PZ 0.00258 0.01687 0.00184 -0.06991 0.01298 9 3 C 1S 0.04702 0.38672 -0.09354 -0.29627 0.27741 10 1PX 0.02075 -0.01407 0.05368 -0.17129 -0.05060 11 1PY -0.01160 -0.05884 0.02780 -0.02854 0.20613 12 1PZ 0.00198 -0.02348 0.01596 -0.07349 -0.03551 13 4 C 1S 0.06748 0.38699 -0.10573 -0.27091 -0.31986 14 1PX 0.02935 -0.04245 0.05031 -0.15109 -0.04397 15 1PY 0.00787 0.04434 0.00590 -0.07191 0.19086 16 1PZ -0.00165 -0.03436 0.01762 -0.06422 -0.00616 17 5 C 1S 0.02044 0.31365 -0.15207 0.15302 -0.36894 18 1PX 0.01011 -0.00937 0.02579 -0.16207 -0.04619 19 1PY 0.00878 0.11237 -0.04603 0.01500 -0.01341 20 1PZ 0.00328 -0.00477 0.01081 -0.07967 -0.02225 21 6 C 1S 0.00815 0.29054 -0.16768 0.37552 -0.14886 22 1PX 0.00532 0.08270 -0.03727 0.01594 -0.09563 23 1PY 0.00230 0.06407 -0.03366 0.06206 0.10133 24 1PZ 0.00229 0.04144 -0.01937 0.00851 -0.04708 25 7 H 1S 0.03050 0.07828 0.01723 -0.15476 0.09020 26 8 H 1S 0.00115 0.08091 -0.05031 0.13529 0.07828 27 9 H 1S 0.00348 0.09748 -0.04394 0.02713 0.18067 28 10 H 1S 0.00777 0.09563 -0.04683 0.04019 -0.16973 29 11 H 1S 0.00148 0.08380 -0.05247 0.14490 -0.06083 30 12 H 1S 0.03373 0.05444 -0.01879 -0.10067 -0.13835 31 13 O 1S 0.40305 0.17186 0.59218 0.15129 0.03340 32 1PX 0.10522 -0.01919 0.04832 0.06493 -0.01662 33 1PY -0.21449 -0.04564 -0.17581 -0.05215 0.01444 34 1PZ 0.01634 0.01602 -0.00725 -0.04664 0.01548 35 14 S 1S 0.62412 -0.03487 0.04114 0.03670 -0.00782 36 1PX 0.15316 -0.15536 -0.28726 0.00748 0.03910 37 1PY 0.12474 0.09514 0.32016 0.08972 0.01916 38 1PZ 0.11742 -0.01005 -0.05780 -0.04701 -0.01498 39 1D 0 -0.05502 0.00333 -0.01130 -0.01131 -0.00327 40 1D+1 0.02969 -0.01633 -0.02721 0.00320 0.00485 41 1D-1 -0.01115 0.00664 0.01364 0.00006 0.00207 42 1D+2 0.00544 -0.02474 -0.07264 -0.01774 0.00298 43 1D-2 -0.07477 0.00616 -0.00818 -0.01074 -0.00621 44 15 O 1S 0.47648 -0.24370 -0.49721 -0.03437 0.04954 45 1PX -0.23620 0.07403 0.13662 0.01028 -0.00386 46 1PY 0.11705 -0.02566 -0.02514 0.01212 0.00986 47 1PZ -0.06841 0.03243 0.05114 -0.00947 -0.00914 48 16 C 1S 0.03902 0.20250 0.00433 -0.35201 0.29779 49 1PX 0.00704 -0.05695 0.03664 0.04907 -0.08985 50 1PY -0.02375 -0.08028 0.00038 0.08844 -0.01652 51 1PZ -0.00396 -0.02787 -0.00591 0.00474 -0.03658 52 17 C 1S 0.09249 0.17710 -0.02925 -0.29947 -0.30799 53 1PX 0.01510 -0.09347 0.01906 0.07319 0.10424 54 1PY 0.02791 0.04496 0.00932 -0.06394 0.01428 55 1PZ -0.02721 -0.03523 0.00456 0.01834 0.03988 56 18 H 1S 0.00919 0.06775 0.00096 -0.12347 0.14047 57 19 H 1S 0.05522 0.06380 -0.00557 -0.13603 -0.09491 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74768 -0.71677 1 1 C 1S -0.25339 0.30965 0.09796 -0.16780 0.18869 2 1PX -0.03508 -0.12680 -0.06214 0.05788 -0.07495 3 1PY -0.20859 -0.13698 -0.22853 -0.06910 0.10494 4 1PZ -0.01928 -0.06663 -0.03097 0.02953 -0.03902 5 2 C 1S -0.29642 -0.17198 -0.28257 0.08107 -0.10914 6 1PX 0.14322 -0.15734 0.06825 0.15541 -0.19426 7 1PY 0.05003 -0.02311 -0.18797 0.05885 -0.06536 8 1PZ 0.07047 -0.08484 0.03763 0.08282 -0.10091 9 3 C 1S 0.10518 -0.20152 0.22708 0.13995 -0.15579 10 1PX 0.14443 0.18322 0.10342 -0.08943 0.12489 11 1PY 0.13545 0.11254 -0.28263 0.08291 -0.06000 12 1PZ 0.06293 0.08342 0.06118 -0.03756 0.06832 13 4 C 1S -0.15306 -0.16656 0.20032 -0.16259 0.13012 14 1PX -0.14891 0.23835 -0.02315 0.05169 -0.10685 15 1PY 0.04241 -0.03094 0.31804 0.09743 -0.10790 16 1PZ -0.06092 0.10568 0.00154 0.00069 -0.07644 17 5 C 1S 0.26835 -0.20909 -0.29715 -0.04872 0.12729 18 1PX -0.17808 -0.11896 -0.02560 -0.16427 0.19336 19 1PY -0.03351 -0.05229 0.20080 -0.04614 0.03841 20 1PZ -0.08745 -0.06513 -0.00811 -0.09060 0.09385 21 6 C 1S 0.30818 0.26574 0.10557 0.14545 -0.19172 22 1PX 0.08558 -0.18385 -0.14763 -0.00137 0.05211 23 1PY -0.16065 0.08741 0.17031 -0.11660 0.12760 24 1PZ 0.04253 -0.09416 -0.07206 -0.00369 0.02522 25 7 H 1S 0.16102 0.18874 -0.07482 -0.11671 0.17104 26 8 H 1S -0.12190 0.19837 0.04971 -0.12429 0.15275 27 9 H 1S -0.12273 -0.06708 -0.24895 0.04952 -0.06183 28 10 H 1S 0.11189 -0.08051 -0.25494 -0.02150 0.06552 29 11 H 1S 0.15553 0.17755 0.05643 0.11270 -0.16628 30 12 H 1S -0.14470 0.15788 -0.17706 0.06746 -0.15040 31 13 O 1S 0.05050 -0.04618 -0.03661 -0.41139 -0.30353 32 1PX -0.03122 -0.04681 0.00922 0.08623 0.05601 33 1PY 0.03598 0.02005 -0.03584 -0.24654 -0.16214 34 1PZ 0.03220 0.06665 -0.02039 -0.03961 0.01660 35 14 S 1S -0.03709 0.01419 0.00788 0.41386 0.31708 36 1PX 0.04398 -0.04529 0.00501 -0.07479 -0.00700 37 1PY 0.01867 -0.04693 0.01638 -0.03756 -0.00533 38 1PZ -0.01788 0.06676 -0.02189 0.00014 -0.04352 39 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00014 40 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00163 41 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 42 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 43 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00219 44 15 O 1S 0.06762 -0.04547 0.00988 -0.41207 -0.29650 45 1PX 0.00663 -0.01565 0.00523 -0.19163 -0.15649 46 1PY 0.00847 -0.01255 0.00731 0.05155 0.06850 47 1PZ -0.00957 0.02529 -0.01153 -0.04643 -0.07761 48 16 C 1S 0.37819 0.26304 -0.15396 -0.11648 0.20958 49 1PX -0.01654 0.09877 -0.03090 -0.14317 0.11430 50 1PY 0.00056 0.04046 -0.18317 -0.06421 0.09306 51 1PZ -0.00078 0.05375 0.00330 -0.01974 0.09782 52 17 C 1S -0.32730 0.32719 -0.16771 0.10097 -0.24092 53 1PX 0.03948 0.09166 -0.07835 0.16436 -0.11441 54 1PY 0.00041 0.01056 0.15468 0.00907 0.03073 55 1PZ 0.01142 0.05287 -0.03178 0.01547 -0.11698 56 18 H 1S 0.17364 0.12870 -0.17567 -0.08348 0.13064 57 19 H 1S -0.12882 0.21034 -0.07593 0.10795 -0.17716 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54490 1 1 C 1S -0.04182 -0.02306 0.19246 0.01158 -0.01727 2 1PX 0.32494 0.00227 -0.13983 0.00316 -0.14044 3 1PY -0.04235 0.31660 0.03664 0.02908 0.02779 4 1PZ 0.16625 0.00454 -0.07111 0.09392 -0.02213 5 2 C 1S -0.00207 0.07563 -0.17457 -0.00556 0.01405 6 1PX -0.00475 -0.25136 0.03361 -0.08455 0.05739 7 1PY -0.27971 0.06207 -0.22373 -0.04689 0.00834 8 1PZ -0.00072 -0.12401 0.01627 0.08625 0.08614 9 3 C 1S -0.09591 -0.01551 0.21243 0.01714 0.06750 10 1PX -0.11849 0.18834 0.11580 -0.07677 -0.14038 11 1PY -0.14139 -0.20252 0.13187 0.00403 -0.14862 12 1PZ -0.05577 0.10834 0.04906 0.23942 0.02318 13 4 C 1S -0.10298 -0.02734 -0.21073 -0.00373 0.03514 14 1PX -0.15025 0.07587 -0.14929 -0.06051 -0.17253 15 1PY 0.07301 0.27017 0.03601 0.01850 0.08692 16 1PZ -0.06406 0.05657 -0.06068 0.23570 0.05461 17 5 C 1S -0.00752 0.07969 0.17720 0.00421 0.00147 18 1PX -0.12526 -0.20481 0.06595 -0.09706 0.06566 19 1PY 0.25011 -0.18297 -0.20865 -0.02373 -0.07551 20 1PZ -0.05737 -0.09875 0.03373 0.08254 0.11041 21 6 C 1S -0.03270 -0.03112 -0.18268 -0.00423 -0.02842 22 1PX 0.27513 0.12701 0.10996 0.00966 -0.16912 23 1PY 0.18984 -0.27659 0.12773 -0.00341 -0.10033 24 1PZ 0.14153 0.06506 0.05646 0.09737 -0.02891 25 7 H 1S 0.18781 0.15700 -0.12321 0.08730 0.08506 26 8 H 1S -0.25656 0.03837 0.20747 -0.01943 0.09041 27 9 H 1S -0.17840 0.10807 -0.25043 -0.03103 0.00012 28 10 H 1S -0.17876 0.11328 0.24418 0.01016 0.07231 29 11 H 1S -0.25363 0.03095 -0.21560 -0.02959 0.12427 30 12 H 1S 0.07759 -0.20232 0.17716 0.01971 0.04174 31 13 O 1S 0.01706 -0.02838 0.01986 -0.12515 0.22130 32 1PX -0.02636 -0.05000 -0.03847 0.42061 0.07965 33 1PY 0.04988 -0.03384 -0.02349 -0.08979 0.47023 34 1PZ 0.11509 0.14721 -0.01704 -0.27900 0.06451 35 14 S 1S -0.00361 -0.03347 -0.02015 -0.07736 -0.01230 36 1PX -0.01569 -0.05021 -0.02915 0.20613 0.31404 37 1PY -0.03582 0.00320 -0.01829 0.30811 -0.12385 38 1PZ 0.10652 0.12519 0.02459 -0.27355 0.02472 39 1D 0 0.01297 0.00985 0.00221 -0.01958 0.00901 40 1D+1 -0.00110 -0.00387 0.00298 -0.01030 0.02043 41 1D-1 0.00619 0.01343 -0.00595 -0.00222 -0.00241 42 1D+2 0.00130 0.00340 -0.00631 -0.03315 0.04814 43 1D-2 0.00734 -0.00049 -0.00742 0.03785 0.02842 44 15 O 1S -0.03602 0.03199 0.02087 0.06369 -0.31543 45 1PX -0.04664 0.01042 0.00252 0.27868 -0.38441 46 1PY -0.00609 -0.00706 -0.03693 0.20126 0.17795 47 1PZ 0.05933 0.09077 0.04093 -0.17357 -0.19041 48 16 C 1S 0.05905 -0.05713 -0.02329 0.05255 -0.03549 49 1PX 0.23426 0.18035 -0.20859 -0.08212 0.13007 50 1PY 0.11905 -0.26773 -0.27719 0.01635 0.03435 51 1PZ 0.09846 0.13157 -0.07993 0.24769 0.06115 52 17 C 1S 0.07089 -0.06151 0.02577 0.06331 -0.01150 53 1PX 0.25880 0.06945 0.28163 -0.06740 0.09029 54 1PY -0.00769 0.30591 -0.17541 0.00294 -0.04057 55 1PZ 0.12393 0.06833 0.11832 0.26247 0.15588 56 18 H 1S 0.06896 -0.22914 -0.17241 -0.00522 -0.01022 57 19 H 1S 0.18723 0.13682 0.10476 0.11329 0.08602 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02297 -0.03169 0.03745 0.05233 0.02149 2 1PX -0.17146 -0.28855 0.16321 -0.09454 -0.01685 3 1PY -0.10715 -0.03474 -0.10626 0.05679 -0.30614 4 1PZ -0.05840 -0.13630 0.06918 -0.07940 0.14972 5 2 C 1S 0.02201 -0.06571 -0.00334 -0.07176 0.04168 6 1PX 0.15981 -0.05989 -0.04441 0.07654 0.06085 7 1PY 0.09077 0.44762 -0.00632 -0.10647 0.13159 8 1PZ 0.11885 -0.02128 -0.03981 -0.00674 0.19133 9 3 C 1S 0.02506 -0.03891 -0.03187 -0.00670 -0.05850 10 1PX -0.20680 0.13899 0.14162 -0.08171 -0.13455 11 1PY -0.06161 0.03758 0.26101 -0.05176 0.17098 12 1PZ -0.04426 0.09128 0.04445 -0.11532 0.11286 13 4 C 1S 0.02193 0.05036 -0.03271 0.02936 -0.03617 14 1PX -0.19962 -0.19943 0.21610 0.09601 -0.00942 15 1PY -0.03153 -0.01129 -0.16558 0.11221 -0.15904 16 1PZ -0.06468 -0.05136 0.09502 0.05440 0.16823 17 5 C 1S 0.02210 0.06661 0.00120 0.05271 0.06194 18 1PX 0.19068 -0.11516 -0.05713 -0.08163 0.08308 19 1PY -0.00735 0.43538 -0.00569 -0.11336 -0.10033 20 1PZ 0.12516 -0.02582 -0.03857 -0.04607 0.21013 21 6 C 1S -0.02333 0.02696 0.03763 -0.05881 0.00800 22 1PX -0.20298 0.22868 0.12240 0.10162 -0.11274 23 1PY 0.01514 0.07472 0.17691 -0.02855 0.30320 24 1PZ -0.07559 0.13370 0.05213 0.03698 0.10525 25 7 H 1S 0.11015 -0.09511 -0.11392 -0.27054 0.09129 26 8 H 1S 0.09397 0.19808 -0.12678 0.12678 -0.08603 27 9 H 1S 0.04875 0.29747 -0.00156 -0.11615 0.09888 28 10 H 1S 0.05574 -0.28769 -0.01037 0.08341 0.13057 29 11 H 1S 0.10238 -0.16877 -0.14371 -0.08177 -0.11738 30 12 H 1S -0.00240 0.02402 -0.09947 -0.26707 -0.26886 31 13 O 1S -0.16465 0.02517 0.01461 -0.00378 0.05785 32 1PX 0.19820 0.01107 0.20880 0.02440 -0.17651 33 1PY -0.20208 0.03698 0.17309 0.03495 -0.02627 34 1PZ 0.33150 -0.03097 0.28062 -0.05412 -0.05901 35 14 S 1S -0.08461 -0.01277 -0.09974 -0.00945 0.04069 36 1PX -0.06185 0.02731 0.21425 0.00952 -0.10216 37 1PY 0.22069 -0.00735 0.14114 0.03337 -0.15843 38 1PZ 0.34454 0.01210 0.26349 0.04893 -0.03999 39 1D 0 0.02520 0.00338 0.01998 0.01325 -0.00744 40 1D+1 0.00735 0.00589 0.02288 0.00838 -0.00144 41 1D-1 0.03563 -0.00644 0.02985 -0.00828 -0.01532 42 1D+2 -0.04123 0.00034 0.02526 0.00632 -0.00606 43 1D-2 0.03917 0.00124 0.06340 0.01592 -0.05735 44 15 O 1S 0.08900 -0.02426 -0.14035 -0.00541 0.01102 45 1PX 0.13366 -0.03736 -0.13307 -0.00423 -0.10334 46 1PY 0.13582 0.01136 0.36540 0.06525 -0.26221 47 1PZ 0.40529 0.00877 0.15471 0.07303 -0.04530 48 16 C 1S -0.02896 -0.02074 -0.01279 -0.02965 -0.03300 49 1PX 0.12101 -0.11887 -0.15995 -0.17493 0.02592 50 1PY 0.07129 -0.04011 -0.19338 0.42920 -0.11905 51 1PZ 0.10517 -0.05700 -0.09966 -0.26528 0.13865 52 17 C 1S -0.04930 0.01754 0.00549 0.03641 -0.03574 53 1PX 0.14364 0.15047 -0.23118 0.02174 -0.04186 54 1PY 0.00283 0.00555 0.08249 0.42864 0.35491 55 1PZ 0.06625 0.12163 -0.08418 0.12049 0.14602 56 18 H 1S 0.00434 -0.01012 -0.11669 0.35516 -0.13442 57 19 H 1S 0.08146 0.12168 -0.09424 0.22140 0.17224 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S -0.00074 -0.02942 0.00120 0.01654 -0.00456 2 1PX -0.11169 0.29586 0.13514 0.05920 -0.06685 3 1PY 0.17389 0.04817 -0.01358 -0.28568 0.03153 4 1PZ 0.30566 0.09919 -0.15157 0.10399 -0.00093 5 2 C 1S -0.03163 -0.00257 -0.00446 -0.01520 0.01767 6 1PX -0.24012 -0.26188 -0.01326 -0.13261 0.06608 7 1PY -0.11465 -0.01791 0.01539 0.26987 -0.04040 8 1PZ 0.21764 -0.21433 -0.10042 -0.01811 0.06277 9 3 C 1S 0.01852 -0.06403 0.00565 0.01661 -0.00820 10 1PX -0.05912 0.29430 0.00117 0.14404 -0.08586 11 1PY 0.00131 0.02057 0.00619 -0.33077 0.04508 12 1PZ 0.28372 0.05593 0.14446 0.07579 -0.03819 13 4 C 1S 0.03792 0.05385 0.01221 0.00549 -0.01499 14 1PX -0.07120 -0.27058 0.02498 0.03327 0.02915 15 1PY 0.00981 -0.07298 0.01593 0.36166 -0.06476 16 1PZ 0.21213 -0.05704 -0.09273 0.02030 -0.01200 17 5 C 1S -0.04257 0.00916 0.00405 -0.02364 0.00198 18 1PX -0.21458 0.27133 0.14779 -0.06144 -0.02129 19 1PY 0.06253 0.09363 -0.01133 -0.31833 0.04185 20 1PZ 0.22203 0.18777 -0.20591 0.01895 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16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.638870 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.801776 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633233 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.089189 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543501 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852230 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.000000 14 S 0.000000 15 O 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821394 Mulliken charges: 1 1 C -0.221132 2 C -0.069787 3 C -0.142527 4 C 0.204558 5 C -0.259805 6 C -0.055098 7 H 0.147613 8 H 0.154488 9 H 0.143326 10 H 0.160588 11 H 0.141275 12 H 0.176694 13 O -0.638870 14 S 1.198224 15 O -0.633233 16 C -0.089189 17 C -0.543501 18 H 0.147770 19 H 0.178606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066644 2 C 0.073539 3 C -0.142527 4 C 0.204558 5 C -0.099216 6 C 0.086176 13 O -0.638870 14 S 1.198224 15 O -0.633233 16 C 0.206193 17 C -0.188200 APT charges: 1 1 C -0.221132 2 C -0.069787 3 C -0.142527 4 C 0.204558 5 C -0.259805 6 C -0.055098 7 H 0.147613 8 H 0.154488 9 H 0.143326 10 H 0.160588 11 H 0.141275 12 H 0.176694 13 O -0.638870 14 S 1.198224 15 O -0.633233 16 C -0.089189 17 C -0.543501 18 H 0.147770 19 H 0.178606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066644 2 C 0.073539 3 C -0.142527 4 C 0.204558 5 C -0.099216 6 C 0.086176 13 O -0.638870 14 S 1.198224 15 O -0.633233 16 C 0.206193 17 C -0.188200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8215 Y= 0.5575 Z= -0.3819 Tot= 2.9013 N-N= 3.373123605368D+02 E-N=-6.031416205246D+02 KE=-3.430458572177D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168746 -0.903635 2 O -1.101671 -1.079935 3 O -1.080543 -0.892945 4 O -1.018450 -1.014051 5 O -0.992443 -1.003338 6 O -0.905689 -0.908854 7 O -0.848904 -0.859787 8 O -0.775902 -0.777239 9 O -0.747677 -0.660481 10 O -0.716773 -0.679344 11 O -0.636862 -0.621373 12 O -0.613532 -0.578983 13 O -0.593765 -0.609632 14 O -0.561391 -0.453663 15 O -0.544898 -0.420835 16 O -0.540167 -0.425729 17 O -0.531522 -0.525532 18 O -0.518623 -0.427086 19 O -0.513121 -0.530805 20 O -0.496814 -0.469482 21 O -0.481651 -0.445791 22 O -0.457809 -0.442650 23 O -0.443658 -0.332474 24 O -0.436218 -0.436630 25 O -0.427610 -0.277525 26 O -0.401413 -0.384030 27 O -0.380402 -0.366205 28 O -0.343886 -0.288707 29 O -0.312845 -0.335552 30 V -0.038832 -0.289049 31 V -0.013117 -0.178016 32 V 0.022831 -0.163775 33 V 0.030639 -0.238798 34 V 0.040731 -0.195606 35 V 0.088655 -0.205791 36 V 0.100895 -0.068997 37 V 0.138638 -0.214488 38 V 0.140107 -0.210254 39 V 0.156056 -0.225801 40 V 0.165483 -0.197078 41 V 0.179584 -0.216188 42 V 0.185504 -0.207830 43 V 0.189861 -0.214370 44 V 0.203145 -0.217396 45 V 0.205695 -0.238993 46 V 0.209843 -0.244510 47 V 0.210880 -0.255961 48 V 0.212357 -0.238420 49 V 0.219692 -0.221984 50 V 0.221224 -0.212578 51 V 0.222681 -0.224483 52 V 0.234456 -0.256062 53 V 0.279192 -0.063825 54 V 0.288597 -0.119631 55 V 0.294496 -0.095708 56 V 0.299827 -0.102749 57 V 0.331047 -0.035788 Total kinetic energy from orbitals=-3.430458572177D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.261 -14.936 106.590 18.817 -1.835 37.920 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003080 -0.000002289 -0.000000494 2 6 0.000000286 0.000002196 0.000000236 3 6 -0.000001314 -0.000013083 -0.000013097 4 6 -0.000005572 -0.000009672 0.000005159 5 6 0.000001790 -0.000000965 -0.000003912 6 6 -0.000000677 -0.000001162 0.000000204 7 1 -0.000000833 -0.000004204 0.000001130 8 1 0.000000652 -0.000000250 -0.000000184 9 1 0.000000869 -0.000000495 -0.000000036 10 1 -0.000000416 0.000000436 -0.000000156 11 1 0.000000241 0.000000246 0.000000359 12 1 0.000000533 -0.000004842 -0.000000502 13 8 -0.000010003 0.000006028 -0.000009115 14 16 0.000003848 0.000004132 0.000013133 15 8 -0.000001242 -0.000005381 -0.000008041 16 6 0.000032753 0.000014204 0.000004032 17 6 0.000000436 0.000008002 0.000006334 18 1 -0.000008596 0.000003391 0.000005016 19 1 -0.000009676 0.000003710 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032753 RMS 0.000006901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058682 0.273216 -0.575557 2 6 0 -2.180979 1.198891 -0.125732 3 6 0 -0.934348 0.819748 0.535296 4 6 0 -0.632038 -0.606596 0.667510 5 6 0 -1.614174 -1.555121 0.141562 6 6 0 -2.766083 -1.139718 -0.433519 7 1 0 0.820852 1.595976 1.543900 8 1 0 -3.995617 0.552734 -1.052230 9 1 0 -2.378324 2.266451 -0.230651 10 1 0 -1.384863 -2.614241 0.252736 11 1 0 -3.505717 -1.848093 -0.806998 12 1 0 0.834439 -2.097678 1.156962 13 8 0 1.424414 1.184608 -0.548339 14 16 0 1.942739 -0.165636 -0.591700 15 8 0 3.208570 -0.652829 -0.149836 16 6 0 -0.021206 1.772344 0.884695 17 6 0 0.573468 -1.047380 1.137792 18 1 0 -0.134850 2.813573 0.607684 19 1 0 1.201854 -0.464935 1.803507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352619 0.000000 3 C 2.458757 1.461095 0.000000 4 C 2.864940 2.507636 1.464011 0.000000 5 C 2.437966 2.824411 2.501438 1.463185 0.000000 6 C 1.449887 2.430262 2.851905 2.459803 1.352838 7 H 4.614388 3.457794 2.168073 2.780337 4.222003 8 H 1.087747 2.137481 3.458742 3.951609 3.396978 9 H 2.134205 1.090704 2.182817 3.480030 3.914956 10 H 3.438771 3.913696 3.474922 2.183900 1.089348 11 H 2.180220 3.391632 3.940947 3.460277 2.136243 12 H 4.876387 4.648164 3.467917 2.147893 2.705755 13 O 4.574880 3.630106 2.621287 2.985917 4.149108 14 S 5.020663 4.368537 3.243259 2.899919 3.888441 15 O 6.349586 5.698832 4.449905 3.926889 4.915069 16 C 3.688628 2.452433 1.365045 2.465693 3.763219 17 C 4.227535 3.772162 2.474404 1.367004 2.456838 18 H 4.049971 2.707719 2.149367 3.456636 4.635856 19 H 4.935279 4.234837 2.796807 2.161878 3.446821 6 7 8 9 10 6 C 0.000000 7 H 4.925476 0.000000 8 H 2.181502 5.570154 0.000000 9 H 3.434167 3.719314 2.495486 0.000000 10 H 2.133760 4.925262 4.306820 5.004176 0.000000 11 H 1.090110 6.008954 2.462542 4.304958 2.491594 12 H 4.051059 3.713891 5.935878 5.594009 2.451482 13 O 4.793323 2.216072 5.479955 3.966375 4.792183 14 S 4.811119 2.987087 5.999351 4.971618 4.216832 15 O 6.001168 3.691484 7.359891 6.304134 5.010871 16 C 4.213329 1.083845 4.586400 2.654080 4.636924 17 C 3.691903 2.685787 5.313482 4.644049 2.659594 18 H 4.861687 1.808980 4.772025 2.456690 5.581191 19 H 4.604795 2.111850 6.017024 4.941249 3.703446 11 12 13 14 15 11 H 0.000000 12 H 4.770365 0.000000 13 O 5.793995 3.745601 0.000000 14 S 5.706372 2.831772 1.446962 0.000000 15 O 6.851435 3.071124 2.591947 1.426509 0.000000 16 C 5.302000 3.972824 2.118688 3.129311 4.169313 17 C 4.589455 1.082404 2.923853 2.375609 2.959293 18 H 5.924120 5.036032 2.534014 3.824995 4.875268 19 H 5.557795 1.794119 2.881269 2.524977 2.806735 16 17 18 19 16 C 0.000000 17 C 2.892843 0.000000 18 H 1.083424 3.961021 0.000000 19 H 2.710260 1.085029 3.737029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9975621 0.6881229 0.5904545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9591452584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.090165 0.002150 0.034673 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387170588476E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093372 -0.000132044 -0.000126111 2 6 -0.000124892 0.000083658 0.000060053 3 6 -0.000486146 -0.000084932 0.000196271 4 6 -0.000393137 0.000063226 0.000140951 5 6 0.000057239 -0.000054610 -0.000019973 6 6 -0.000078626 0.000007790 -0.000123720 7 1 -0.000165165 0.000085501 -0.000071053 8 1 0.000001860 -0.000012355 -0.000025061 9 1 -0.000021742 0.000001832 -0.000011776 10 1 -0.000001006 -0.000006819 -0.000016663 11 1 0.000001831 -0.000001034 -0.000015278 12 1 -0.000087506 -0.000038195 0.000155988 13 8 0.001249590 0.000172773 -0.001514721 14 16 0.001743210 0.000023989 -0.001553990 15 8 0.000159106 -0.000424655 -0.000122730 16 6 -0.000887645 0.000639829 0.001409328 17 6 -0.000567385 -0.000319035 0.001387048 18 1 -0.000215641 0.000053233 0.000271124 19 1 -0.000090574 -0.000058152 -0.000019688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743210 RMS 0.000527467 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 = 0.000003290 at pt 18 Maximum DWI gradient std dev = 0.070860340 at pt 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # 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 -3.059296 0.273273 -0.576778 2 6 0 -2.184012 1.199167 -0.125822 3 6 0 -0.936545 0.822306 0.538727 4 6 0 -0.632832 -0.607431 0.670568 5 6 0 -1.615019 -1.555864 0.140448 6 6 0 -2.765943 -1.140823 -0.434613 7 1 0 0.819780 1.598963 1.539318 8 1 0 -3.995741 0.551290 -1.055440 9 1 0 -2.381475 2.266687 -0.231357 10 1 0 -1.384854 -2.614948 0.250859 11 1 0 -3.505521 -1.848595 -0.809194 12 1 0 0.825299 -2.100394 1.173664 13 8 0 1.436233 1.183111 -0.561010 14 16 0 1.949564 -0.164028 -0.598226 15 8 0 3.210003 -0.656599 -0.150953 16 6 0 -0.036357 1.777438 0.899952 17 6 0 0.563170 -1.050597 1.152674 18 1 0 -0.157442 2.820863 0.635576 19 1 0 1.201317 -0.462361 1.803112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351578 0.000000 3 C 2.460053 1.462813 0.000000 4 C 2.866922 2.510815 1.467574 0.000000 5 C 2.438460 2.825747 2.504925 1.464665 0.000000 6 C 1.451184 2.430957 2.854464 2.460914 1.351880 7 H 4.613301 3.457643 2.165423 2.780823 4.223507 8 H 1.087815 2.136890 3.460274 3.953593 3.396775 9 H 2.133649 1.090747 2.183366 3.483070 3.916323 10 H 3.439557 3.915101 3.478299 2.184449 1.089415 11 H 2.180701 3.391495 3.943380 3.461579 2.135769 12 H 4.877337 4.650991 3.471227 2.146669 2.705402 13 O 4.586702 3.646343 2.640015 3.000642 4.159828 14 S 5.027959 4.378118 3.255018 2.911222 3.897320 15 O 6.352172 5.704375 4.456083 3.929973 4.916750 16 C 3.685296 2.449292 1.361286 2.469008 3.765624 17 C 4.226806 3.773989 2.476659 1.363540 2.454466 18 H 4.047317 2.704923 2.147233 3.461274 4.639550 19 H 4.935368 4.235789 2.796336 2.160509 3.448470 6 7 8 9 10 6 C 0.000000 7 H 4.925469 0.000000 8 H 2.181989 5.569527 0.000000 9 H 3.435150 3.718760 2.495507 0.000000 10 H 2.133148 4.927228 4.306763 5.005611 0.000000 11 H 1.090058 6.009109 2.461788 4.304988 2.491633 12 H 4.050228 3.717388 5.936561 5.597221 2.449717 13 O 4.803638 2.228076 5.490902 3.982173 4.800303 14 S 4.818393 2.992263 6.005612 4.980047 4.224488 15 O 6.002238 3.695637 7.362054 6.310047 5.010917 16 C 4.212832 1.083334 4.582982 2.649302 4.640347 17 C 3.689257 2.689890 5.312766 4.646595 2.656174 18 H 4.862565 1.806863 4.768966 2.450511 5.585928 19 H 4.605092 2.112868 6.017327 4.941980 3.705590 11 12 13 14 15 11 H 0.000000 12 H 4.769814 0.000000 13 O 5.802910 3.763474 0.000000 14 S 5.713163 2.855360 1.442108 0.000000 15 O 6.852182 3.086416 2.588231 1.425266 0.000000 16 C 5.301358 3.981827 2.157813 3.155583 4.191394 17 C 4.586935 1.082232 2.947610 2.402862 2.976643 18 H 5.924596 5.047186 2.579506 3.856335 4.904188 19 H 5.558787 1.794644 2.889955 2.532844 2.809077 16 17 18 19 16 C 0.000000 17 C 2.901910 0.000000 18 H 1.083186 3.971760 0.000000 19 H 2.713712 1.084584 3.740177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9830977 0.6852291 0.5889084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5767673075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000383 0.000092 0.000341 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422892157127E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118957 -0.000099650 -0.000188636 2 6 -0.000331918 0.000067143 0.000061653 3 6 -0.000532965 0.000120901 0.000422646 4 6 -0.000352789 0.000024677 0.000338718 5 6 -0.000021923 -0.000080614 -0.000086224 6 6 -0.000042953 -0.000073676 -0.000188004 7 1 -0.000130409 0.000087533 -0.000062896 8 1 0.000001050 -0.000018420 -0.000038928 9 1 -0.000038471 0.000001854 -0.000009425 10 1 0.000000672 -0.000007801 -0.000023254 11 1 0.000004273 -0.000005073 -0.000028259 12 1 -0.000125447 -0.000038157 0.000225142 13 8 0.002049767 -0.000006406 -0.002302029 14 16 0.002644434 0.000340553 -0.002439510 15 8 0.000259276 -0.000715977 -0.000195627 16 6 -0.001747858 0.000801914 0.002082621 17 6 -0.001165645 -0.000416895 0.002063294 18 1 -0.000284809 0.000046009 0.000369251 19 1 -0.000065330 -0.000027915 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644434 RMS 0.000819527 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 = 0.000002063 at pt 14 Maximum DWI gradient std dev = 0.038919057 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53833 # 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 -3.060035 0.273133 -0.578117 2 6 0 -2.187243 1.199361 -0.125600 3 6 0 -0.939232 0.824629 0.542348 4 6 0 -0.634022 -0.607957 0.673715 5 6 0 -1.615822 -1.556448 0.139467 6 6 0 -2.765824 -1.141880 -0.435918 7 1 0 0.817525 1.602456 1.536215 8 1 0 -3.995834 0.549758 -1.058987 9 1 0 -2.384981 2.266808 -0.231734 10 1 0 -1.384688 -2.615474 0.248975 11 1 0 -3.505034 -1.849243 -0.811858 12 1 0 0.815427 -2.102850 1.191394 13 8 0 1.447899 1.182101 -0.573575 14 16 0 1.956710 -0.162528 -0.604996 15 8 0 3.211568 -0.660782 -0.152028 16 6 0 -0.051062 1.782261 0.914953 17 6 0 0.553047 -1.053343 1.167563 18 1 0 -0.180428 2.827744 0.663864 19 1 0 1.199928 -0.460087 1.803993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350717 0.000000 3 C 2.461178 1.464278 0.000000 4 C 2.868614 2.513524 1.470617 0.000000 5 C 2.438862 2.826883 2.507911 1.465943 0.000000 6 C 1.452255 2.431557 2.856677 2.461898 1.351088 7 H 4.612263 3.457274 2.163095 2.781514 4.225016 8 H 1.087876 2.136398 3.461595 3.955293 3.396594 9 H 2.133171 1.090783 2.183866 3.485681 3.917484 10 H 3.440192 3.916295 3.481208 2.184955 1.089473 11 H 2.181087 3.391388 3.945479 3.462719 2.135384 12 H 4.878081 4.653504 3.474223 2.145599 2.704825 13 O 4.598665 3.662681 2.659223 3.015699 4.170668 14 S 5.035698 4.388269 3.267622 2.923252 3.906434 15 O 6.355057 5.710340 4.462930 3.933599 4.918423 16 C 3.682478 2.446587 1.358212 2.472081 3.767869 17 C 4.226263 3.775729 2.478824 1.360656 2.452364 18 H 4.044835 2.702256 2.145464 3.465528 4.642897 19 H 4.935519 4.236747 2.796113 2.159344 3.449798 6 7 8 9 10 6 C 0.000000 7 H 4.925554 0.000000 8 H 2.182379 5.568812 0.000000 9 H 3.435970 3.717936 2.495487 0.000000 10 H 2.132626 4.929266 4.306685 5.006830 0.000000 11 H 1.090011 6.009341 2.461130 4.304990 2.491654 12 H 4.049316 3.721317 5.937067 5.600162 2.447742 13 O 4.814074 2.241715 5.501792 3.998051 4.808505 14 S 4.825976 2.999616 6.012174 4.989115 4.232157 15 O 6.003438 3.701871 7.364415 6.316525 5.010707 16 C 4.212528 1.082931 4.580035 2.645156 4.643507 17 C 3.686990 2.694276 5.312228 4.649025 2.653087 18 H 4.863302 1.805058 4.766000 2.444749 5.590259 19 H 4.605348 2.114716 6.017672 4.942844 3.707292 11 12 13 14 15 11 H 0.000000 12 H 4.769037 0.000000 13 O 5.811830 3.782333 0.000000 14 S 5.720004 2.879999 1.438020 0.000000 15 O 6.852776 3.102553 2.585429 1.424115 0.000000 16 C 5.300907 3.990152 2.196086 3.181760 4.213272 17 C 4.584711 1.082071 2.971453 2.430182 2.993853 18 H 5.924944 5.057744 2.625042 3.888327 4.933673 19 H 5.559594 1.794935 2.900190 2.542536 2.813004 16 17 18 19 16 C 0.000000 17 C 2.910225 0.000000 18 H 1.082966 3.981775 0.000000 19 H 2.717259 1.084182 3.743676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9686726 0.6822301 0.5873117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1869612013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470563745273E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153860 -0.000113453 -0.000238918 2 6 -0.000470738 0.000048056 0.000109096 3 6 -0.000626962 0.000191023 0.000556162 4 6 -0.000397007 0.000033586 0.000457017 5 6 -0.000058178 -0.000075511 -0.000107834 6 6 -0.000030484 -0.000112465 -0.000254962 7 1 -0.000128631 0.000088668 -0.000041864 8 1 0.000001328 -0.000022784 -0.000050520 9 1 -0.000051258 0.000000184 -0.000003937 10 1 0.000003134 -0.000006205 -0.000027352 11 1 0.000009153 -0.000008861 -0.000040781 12 1 -0.000152108 -0.000034697 0.000273185 13 8 0.002430984 0.000010831 -0.002719365 14 16 0.003258420 0.000469326 -0.002985945 15 8 0.000339828 -0.000964164 -0.000240355 16 6 -0.002114926 0.000855670 0.002420068 17 6 -0.001457094 -0.000391164 0.002445937 18 1 -0.000329212 0.000044268 0.000427489 19 1 -0.000072390 -0.000012306 0.000022879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258420 RMS 0.000986304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021730344 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80752 # 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 -3.060920 0.272789 -0.579577 2 6 0 -2.190725 1.199454 -0.125020 3 6 0 -0.942404 0.826728 0.546152 4 6 0 -0.635646 -0.608197 0.676992 5 6 0 -1.616599 -1.556887 0.138589 6 6 0 -2.765713 -1.142919 -0.437494 7 1 0 0.814143 1.606107 1.534701 8 1 0 -3.995920 0.548123 -1.062857 9 1 0 -2.388927 2.266795 -0.231635 10 1 0 -1.384355 -2.615825 0.247066 11 1 0 -3.504213 -1.850063 -0.815103 12 1 0 0.805044 -2.104804 1.210149 13 8 0 1.459366 1.181570 -0.586050 14 16 0 1.964208 -0.161066 -0.611963 15 8 0 3.213252 -0.665504 -0.153149 16 6 0 -0.065224 1.786702 0.929666 17 6 0 0.543067 -1.055445 1.182508 18 1 0 -0.203436 2.834075 0.692334 19 1 0 1.197472 -0.457706 1.806242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350026 0.000000 3 C 2.462158 1.465504 0.000000 4 C 2.870027 2.515770 1.473170 0.000000 5 C 2.439168 2.827813 2.510432 1.467024 0.000000 6 C 1.453123 2.432070 2.858588 2.462761 1.350446 7 H 4.611293 3.456772 2.161046 2.782210 4.226365 8 H 1.087931 2.136001 3.462729 3.956715 3.396426 9 H 2.132767 1.090810 2.184302 3.487861 3.918431 10 H 3.440684 3.917275 3.483669 2.185400 1.089520 11 H 2.181395 3.391315 3.947289 3.463705 2.135080 12 H 4.878704 4.655688 3.476831 2.144686 2.704220 13 O 4.610739 3.679135 2.678861 3.031108 4.181604 14 S 5.043927 4.399045 3.281061 2.936081 3.915843 15 O 6.358261 5.716803 4.470488 3.937822 4.920075 16 C 3.680209 2.444376 1.355757 2.474826 3.769901 17 C 4.225858 3.777277 2.480757 1.358287 2.450585 18 H 4.042668 2.699884 2.144035 3.469334 4.645882 19 H 4.935550 4.237432 2.795831 2.158280 3.450834 6 7 8 9 10 6 C 0.000000 7 H 4.925654 0.000000 8 H 2.182685 5.568065 0.000000 9 H 3.436640 3.717003 2.495433 0.000000 10 H 2.132188 4.931137 4.306593 5.007824 0.000000 11 H 1.089964 6.009566 2.460580 4.304976 2.491665 12 H 4.048488 3.725088 5.937494 5.602774 2.445841 13 O 4.824584 2.257017 5.512598 4.014061 4.816746 14 S 4.833904 3.008939 6.019085 4.998895 4.239888 15 O 6.004732 3.710092 7.366996 6.323682 5.010181 16 C 4.212416 1.082575 4.577619 2.641724 4.646321 17 C 3.685117 2.698404 5.311827 4.651202 2.650433 18 H 4.863976 1.803595 4.763319 2.439652 5.594127 19 H 4.605508 2.116601 6.017869 4.943492 3.708684 11 12 13 14 15 11 H 0.000000 12 H 4.768253 0.000000 13 O 5.820685 3.801937 0.000000 14 S 5.726919 2.905490 1.434646 0.000000 15 O 6.853153 3.119236 2.583642 1.423053 0.000000 16 C 5.300653 3.997482 2.233373 3.207650 4.234881 17 C 4.582831 1.081919 2.995270 2.457576 3.010967 18 H 5.925255 5.067317 2.670196 3.920554 4.963432 19 H 5.560211 1.795065 2.911851 2.554132 2.818823 16 17 18 19 16 C 0.000000 17 C 2.917491 0.000000 18 H 1.082783 3.990728 0.000000 19 H 2.720323 1.083781 3.746887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9543571 0.6791237 0.5856685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7914489772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524154610594E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182192 -0.000132235 -0.000271545 2 6 -0.000570606 0.000025218 0.000166315 3 6 -0.000703261 0.000220924 0.000642538 4 6 -0.000442014 0.000056747 0.000536086 5 6 -0.000077484 -0.000057391 -0.000108899 6 6 -0.000016288 -0.000134781 -0.000314759 7 1 -0.000127575 0.000085403 -0.000015211 8 1 0.000001288 -0.000025616 -0.000057864 9 1 -0.000061423 -0.000001772 0.000004111 10 1 0.000005901 -0.000003610 -0.000028672 11 1 0.000015013 -0.000012116 -0.000052029 12 1 -0.000165674 -0.000025726 0.000298031 13 8 0.002577703 0.000055293 -0.002875953 14 16 0.003611265 0.000541064 -0.003262930 15 8 0.000384004 -0.001149616 -0.000269371 16 6 -0.002241706 0.000823560 0.002521783 17 6 -0.001586198 -0.000300526 0.002597133 18 1 -0.000341281 0.000033621 0.000445250 19 1 -0.000079472 0.000001558 0.000045987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611265 RMS 0.001062860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015055695 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07673 # 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 -3.061947 0.272262 -0.581146 2 6 0 -2.194497 1.199453 -0.124081 3 6 0 -0.946050 0.828655 0.550167 4 6 0 -0.637679 -0.608171 0.680453 5 6 0 -1.617353 -1.557190 0.137817 6 6 0 -2.765567 -1.143959 -0.439362 7 1 0 0.809752 1.609757 1.534690 8 1 0 -3.996029 0.546371 -1.066996 9 1 0 -2.393375 2.266661 -0.230976 10 1 0 -1.383857 -2.616008 0.245178 11 1 0 -3.503016 -1.851055 -0.818979 12 1 0 0.794364 -2.106167 1.229598 13 8 0 1.470697 1.181410 -0.598406 14 16 0 1.972035 -0.159607 -0.619090 15 8 0 3.215012 -0.670756 -0.154331 16 6 0 -0.078904 1.790746 0.944068 17 6 0 0.533222 -1.056875 1.197427 18 1 0 -0.226077 2.839756 0.720487 19 1 0 1.194088 -0.455069 1.809658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349467 0.000000 3 C 2.463018 1.466533 0.000000 4 C 2.871214 2.517630 1.475308 0.000000 5 C 2.439396 2.828562 2.512556 1.467942 0.000000 6 C 1.453831 2.432509 2.860247 2.463527 1.349922 7 H 4.610391 3.456209 2.159223 2.782800 4.227487 8 H 1.087978 2.135678 3.463707 3.957911 3.396269 9 H 2.132425 1.090831 2.184673 3.489675 3.919191 10 H 3.441061 3.918064 3.485742 2.185785 1.089560 11 H 2.181647 3.391269 3.948858 3.464566 2.134839 12 H 4.879227 4.657560 3.479059 2.143898 2.703654 13 O 4.622954 3.695802 2.698948 3.046855 4.192614 14 S 5.052615 4.410449 3.295306 2.949682 3.925539 15 O 6.361734 5.723756 4.478726 3.942589 4.921674 16 C 3.678398 2.442602 1.353779 2.477200 3.771676 17 C 4.225537 3.778604 2.482421 1.356320 2.449094 18 H 4.040846 2.697882 2.142872 3.472639 4.648472 19 H 4.935462 4.237841 2.795435 2.157293 3.451655 6 7 8 9 10 6 C 0.000000 7 H 4.925722 0.000000 8 H 2.182929 5.567323 0.000000 9 H 3.437191 3.716062 2.495361 0.000000 10 H 2.131817 4.932732 4.306494 5.008623 0.000000 11 H 1.089920 6.009737 2.460128 4.304955 2.491670 12 H 4.047762 3.728459 5.937859 5.605050 2.444109 13 O 4.835139 2.273857 5.523399 4.030363 4.824986 14 S 4.842119 3.019986 6.026343 5.009412 4.247690 15 O 6.006037 3.720055 7.369767 6.331532 5.009312 16 C 4.212425 1.082266 4.575665 2.638939 4.648744 17 C 3.683567 2.702062 5.311509 4.653084 2.648181 18 H 4.864591 1.802433 4.761013 2.435344 5.597476 19 H 4.605597 2.118214 6.017918 4.943874 3.709859 11 12 13 14 15 11 H 0.000000 12 H 4.767518 0.000000 13 O 5.829435 3.821935 0.000000 14 S 5.733858 2.931493 1.431815 0.000000 15 O 6.853230 3.136112 2.582703 1.422064 0.000000 16 C 5.300527 4.003755 2.269753 3.233216 4.256214 17 C 4.581248 1.081778 3.018907 2.484956 3.027927 18 H 5.925538 5.075693 2.714523 3.952511 4.993005 19 H 5.560692 1.795097 2.924611 2.567356 2.826289 16 17 18 19 16 C 0.000000 17 C 2.923668 0.000000 18 H 1.082623 3.998468 0.000000 19 H 2.722763 1.083393 3.749538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9402356 0.6759234 0.5839866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3932520125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579695486749E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203436 -0.000150556 -0.000289375 2 6 -0.000640963 0.000003880 0.000223066 3 6 -0.000762455 0.000226467 0.000694688 4 6 -0.000483445 0.000084477 0.000588601 5 6 -0.000085714 -0.000035715 -0.000097638 6 6 0.000001215 -0.000146692 -0.000366016 7 1 -0.000126635 0.000078744 0.000011121 8 1 0.000000869 -0.000027422 -0.000061522 9 1 -0.000069549 -0.000003597 0.000013293 10 1 0.000008457 -0.000000856 -0.000027920 11 1 0.000021223 -0.000014638 -0.000061763 12 1 -0.000168461 -0.000014230 0.000304346 13 8 0.002584637 0.000102771 -0.002864954 14 16 0.003772876 0.000575379 -0.003348953 15 8 0.000397763 -0.001277851 -0.000288511 16 6 -0.002222229 0.000747245 0.002477860 17 6 -0.001607034 -0.000182859 0.002594787 18 1 -0.000331651 0.000021967 0.000434292 19 1 -0.000085466 0.000013487 0.000064599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772876 RMS 0.001080071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011743603 at pt 71 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34594 # 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 -3.063110 0.271565 -0.582813 2 6 0 -2.198590 1.199366 -0.122783 3 6 0 -0.950166 0.830449 0.554416 4 6 0 -0.640106 -0.607900 0.684144 5 6 0 -1.618089 -1.557373 0.137155 6 6 0 -2.765347 -1.145014 -0.441540 7 1 0 0.804444 1.613288 1.536095 8 1 0 -3.996188 0.544487 -1.071348 9 1 0 -2.398379 2.266417 -0.229693 10 1 0 -1.383200 -2.616034 0.243355 11 1 0 -3.501399 -1.852217 -0.823538 12 1 0 0.783592 -2.106877 1.249421 13 8 0 1.481959 1.181545 -0.610617 14 16 0 1.980164 -0.158132 -0.626343 15 8 0 3.216809 -0.676526 -0.155590 16 6 0 -0.092152 1.794400 0.958134 17 6 0 0.523513 -1.057622 1.212244 18 1 0 -0.248053 2.844760 0.747908 19 1 0 1.189885 -0.452066 1.814071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349014 0.000000 3 C 2.463772 1.467399 0.000000 4 C 2.872210 2.519169 1.477097 0.000000 5 C 2.439560 2.829162 2.514343 1.468723 0.000000 6 C 1.454414 2.432887 2.861689 2.464205 1.349492 7 H 4.609551 3.455635 2.157588 2.783203 4.228332 8 H 1.088019 2.135416 3.464553 3.958918 3.396122 9 H 2.132134 1.090845 2.184983 3.491178 3.919796 10 H 3.441349 3.918698 3.487481 2.186112 1.089594 11 H 2.181856 3.391243 3.950221 3.465318 2.134648 12 H 4.879671 4.659141 3.480924 2.143219 2.703177 13 O 4.635352 3.712780 2.719522 3.062952 4.203704 14 S 5.061734 4.422484 3.310336 2.964031 3.935509 15 O 6.365437 5.731195 4.487624 3.947867 4.923193 16 C 3.676974 2.441214 1.352175 2.479187 3.773178 17 C 4.225261 3.779700 2.483804 1.354676 2.447861 18 H 4.039393 2.696297 2.141927 3.475433 4.650676 19 H 4.935248 4.237971 2.794888 2.156360 3.452314 6 7 8 9 10 6 C 0.000000 7 H 4.925716 0.000000 8 H 2.183126 5.566611 0.000000 9 H 3.437646 3.715192 2.495280 0.000000 10 H 2.131504 4.933977 4.306395 5.009260 0.000000 11 H 1.089877 6.009815 2.459759 4.304934 2.491675 12 H 4.047159 3.731252 5.938181 5.606997 2.442622 13 O 4.845727 2.292117 5.534275 4.047106 4.833219 14 S 4.850564 3.032554 6.033945 5.020698 4.255570 15 O 6.007283 3.731562 7.372707 6.340090 5.008087 16 C 4.212507 1.082000 4.574120 2.636743 4.650768 17 C 3.682287 2.705099 5.311237 4.654661 2.646308 18 H 4.865167 1.801531 4.759145 2.431888 5.600304 19 H 4.605629 2.119321 6.017817 4.943962 3.710886 11 12 13 14 15 11 H 0.000000 12 H 4.766882 0.000000 13 O 5.838056 3.842027 0.000000 14 S 5.740762 2.957682 1.429402 0.000000 15 O 6.852936 3.152857 2.582476 1.421137 0.000000 16 C 5.300485 4.008957 2.305297 3.258442 4.277275 17 C 4.579924 1.081646 3.042254 2.512233 3.044676 18 H 5.925816 5.082767 2.757683 3.983827 5.022055 19 H 5.561075 1.795077 2.938214 2.581968 2.835201 16 17 18 19 16 C 0.000000 17 C 2.928762 0.000000 18 H 1.082477 4.004936 0.000000 19 H 2.724493 1.083027 3.751458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263607 0.6726412 0.5822701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9944349611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634671016275E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217504 -0.000165142 -0.000295094 2 6 -0.000688886 -0.000013987 0.000273277 3 6 -0.000803769 0.000219939 0.000722482 4 6 -0.000516722 0.000110139 0.000622716 5 6 -0.000087417 -0.000015532 -0.000079811 6 6 0.000021903 -0.000152310 -0.000407481 7 1 -0.000124420 0.000070032 0.000034122 8 1 0.000000137 -0.000028493 -0.000062238 9 1 -0.000075912 -0.000005145 0.000022481 10 1 0.000010559 0.000001627 -0.000025745 11 1 0.000027329 -0.000016348 -0.000069797 12 1 -0.000163107 -0.000002394 0.000296683 13 8 0.002513785 0.000141839 -0.002750119 14 16 0.003795000 0.000584341 -0.003304011 15 8 0.000388498 -0.001355636 -0.000300859 16 6 -0.002121306 0.000653854 0.002347420 17 6 -0.001560166 -0.000062543 0.002493420 18 1 -0.000308824 0.000012112 0.000404720 19 1 -0.000089178 0.000023646 0.000077835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795000 RMS 0.001059300 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= -0.0000082208 Current lowest Hessian eigenvalue = 0.0000446305 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009883422 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61516 # 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 -3.064407 0.270712 -0.584563 2 6 0 -2.203029 1.199204 -0.121124 3 6 0 -0.954749 0.832144 0.558918 4 6 0 -0.642918 -0.607407 0.688101 5 6 0 -1.618809 -1.557452 0.136610 6 6 0 -2.765021 -1.146096 -0.444040 7 1 0 0.798306 1.616632 1.538808 8 1 0 -3.996421 0.542455 -1.075859 9 1 0 -2.403986 2.266075 -0.227736 10 1 0 -1.382392 -2.615919 0.241632 11 1 0 -3.499326 -1.853543 -0.828820 12 1 0 0.772913 -2.106905 1.269313 13 8 0 1.493219 1.181922 -0.622655 14 16 0 1.988567 -0.156635 -0.633689 15 8 0 3.218611 -0.682793 -0.156937 16 6 0 -0.105019 1.797697 0.971838 17 6 0 0.513952 -1.057701 1.226882 18 1 0 -0.269164 2.849115 0.774260 19 1 0 1.184969 -0.448636 1.819324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348646 0.000000 3 C 2.464430 1.468126 0.000000 4 C 2.873043 2.520444 1.478592 0.000000 5 C 2.439678 2.829646 2.515848 1.469385 0.000000 6 C 1.454897 2.433217 2.862943 2.464802 1.349137 7 H 4.608770 3.455088 2.156109 2.783375 4.228878 8 H 1.088055 2.135203 3.465282 3.959762 3.395987 9 H 2.131890 1.090854 2.185239 3.492423 3.920282 10 H 3.441571 3.919210 3.488938 2.186385 1.089622 11 H 2.182034 3.391236 3.951405 3.465974 2.134495 12 H 4.880056 4.660462 3.482454 2.142633 2.702822 13 O 4.647979 3.730159 2.740622 3.079425 4.214898 14 S 5.071251 4.435144 3.326125 2.979099 3.945732 15 O 6.369329 5.739110 4.497157 3.953628 4.924614 16 C 3.675873 2.440165 1.350865 2.480799 3.774412 17 C 4.225005 3.780573 2.484909 1.353291 2.446858 18 H 4.038310 2.695135 2.141161 3.477737 4.652523 19 H 4.934910 4.237836 2.794175 2.155468 3.452849 6 7 8 9 10 6 C 0.000000 7 H 4.925612 0.000000 8 H 2.183287 5.565945 0.000000 9 H 3.438029 3.714449 2.495201 0.000000 10 H 2.131240 4.934835 4.306303 5.009773 0.000000 11 H 1.089835 6.009777 2.459458 4.304918 2.491685 12 H 4.046691 3.733363 5.938474 5.608636 2.441427 13 O 4.856355 2.311666 5.545310 4.064426 4.841459 14 S 4.859176 3.046463 6.041880 5.032777 4.263523 15 O 6.008405 3.744433 7.375793 6.349365 5.006502 16 C 4.212628 1.081774 4.572931 2.635072 4.652406 17 C 3.681230 2.707436 5.310986 4.655939 2.644784 18 H 4.865724 1.800844 4.757737 2.429279 5.602639 19 H 4.605615 2.119795 6.017570 4.943755 3.711815 11 12 13 14 15 11 H 0.000000 12 H 4.766380 0.000000 13 O 5.846542 3.861964 0.000000 14 S 5.747568 2.983753 1.427314 0.000000 15 O 6.852208 3.169183 2.582834 1.420261 0.000000 16 C 5.300494 4.013124 2.340075 3.283326 4.298078 17 C 4.578829 1.081522 3.065234 2.539317 3.061159 18 H 5.926112 5.088529 2.799447 4.014250 5.050354 19 H 5.561389 1.795037 2.952456 2.597750 2.845371 16 17 18 19 16 C 0.000000 17 C 2.932826 0.000000 18 H 1.082341 4.010155 0.000000 19 H 2.725493 1.082687 3.752576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9127645 0.6692893 0.5805215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5964429960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687556154344E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225040 -0.000175102 -0.000291391 2 6 -0.000718954 -0.000028054 0.000314319 3 6 -0.000828183 0.000207863 0.000732401 4 6 -0.000540179 0.000130882 0.000642388 5 6 -0.000085394 0.000001129 -0.000059160 6 6 0.000044176 -0.000153883 -0.000438436 7 1 -0.000120730 0.000060744 0.000052363 8 1 -0.000000750 -0.000029005 -0.000060799 9 1 -0.000080655 -0.000006428 0.000030875 10 1 0.000012129 0.000003673 -0.000022718 11 1 0.000032990 -0.000017249 -0.000075970 12 1 -0.000152263 0.000008257 0.000279400 13 8 0.002403603 0.000170727 -0.002575254 14 16 0.003718074 0.000573605 -0.003173800 15 8 0.000363664 -0.001390809 -0.000307962 16 6 -0.001979622 0.000560595 0.002170076 17 6 -0.001472853 0.000045847 0.002332633 18 1 -0.000279572 0.000005341 0.000364967 19 1 -0.000090442 0.000031868 0.000086068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718074 RMS 0.001015231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008542084 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88438 # 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 -3.065831 0.269712 -0.586382 2 6 0 -2.207831 1.198977 -0.119109 3 6 0 -0.959790 0.833768 0.563685 4 6 0 -0.646100 -0.606710 0.692345 5 6 0 -1.619513 -1.557442 0.136188 6 6 0 -2.764561 -1.147212 -0.446866 7 1 0 0.791425 1.619772 1.542696 8 1 0 -3.996744 0.540265 -1.080483 9 1 0 -2.410230 2.265642 -0.225081 10 1 0 -1.381444 -2.615678 0.240041 11 1 0 -3.496770 -1.855023 -0.834844 12 1 0 0.762483 -2.106256 1.288994 13 8 0 1.504549 1.182504 -0.634493 14 16 0 1.997207 -0.155122 -0.641098 15 8 0 3.220390 -0.689527 -0.158382 16 6 0 -0.117554 1.800684 0.985154 17 6 0 0.504557 -1.057145 1.241273 18 1 0 -0.289309 2.852893 0.799305 19 1 0 1.179437 -0.444761 1.825277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348347 0.000000 3 C 2.464999 1.468738 0.000000 4 C 2.873736 2.521502 1.479843 0.000000 5 C 2.439761 2.830043 2.517117 1.469944 0.000000 6 C 1.455301 2.433511 2.864034 2.465324 1.348842 7 H 4.608043 3.454591 2.154767 2.783307 4.229135 8 H 1.088087 2.135029 3.465908 3.960466 3.395863 9 H 2.131687 1.090858 2.185449 3.493456 3.920679 10 H 3.441745 3.919630 3.490160 2.186610 1.089645 11 H 2.182187 3.391247 3.952436 3.466542 2.134374 12 H 4.880394 4.661554 3.483682 2.142132 2.702603 13 O 4.660888 3.748021 2.762284 3.096301 4.226230 14 S 5.081125 4.448416 3.342639 2.994841 3.956177 15 O 6.373374 5.747484 4.507296 3.959841 4.925922 16 C 3.675042 2.439407 1.349786 2.482065 3.775399 17 C 4.224753 3.781240 2.485758 1.352118 2.446055 18 H 4.037577 2.694374 2.140543 3.479597 4.654054 19 H 4.934457 4.237464 2.793304 2.154610 3.453289 6 7 8 9 10 6 C 0.000000 7 H 4.925403 0.000000 8 H 2.183420 5.565336 0.000000 9 H 3.438359 3.713863 2.495128 0.000000 10 H 2.131020 4.935312 4.306223 5.010193 0.000000 11 H 1.089795 6.009618 2.459210 4.304911 2.491702 12 H 4.046358 3.734767 5.938748 5.609993 2.440540 13 O 4.867040 2.332359 5.556582 4.082438 4.849737 14 S 4.867895 3.061554 6.050130 5.045658 4.271536 15 O 6.009354 3.758510 7.379003 6.359352 5.004565 16 C 4.212768 1.081585 4.572048 2.633860 4.653694 17 C 3.680361 2.709065 5.310741 4.656940 2.643575 18 H 4.866277 1.800333 4.756777 2.427455 5.604534 19 H 4.605561 2.119600 6.017189 4.943274 3.712676 11 12 13 14 15 11 H 0.000000 12 H 4.766030 0.000000 13 O 5.854904 3.881547 0.000000 14 S 5.754214 3.009439 1.425482 0.000000 15 O 6.851002 3.184859 2.583659 1.419430 0.000000 16 C 5.300536 4.016337 2.374157 3.307882 4.318645 17 C 4.577935 1.081405 3.087799 2.566119 3.077324 18 H 5.926442 5.093055 2.839701 4.043645 5.077784 19 H 5.561654 1.794997 2.967180 2.614507 2.856625 16 17 18 19 16 C 0.000000 17 C 2.935950 0.000000 18 H 1.082212 4.014218 0.000000 19 H 2.725805 1.082376 3.752912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8994635 0.6658798 0.5787416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2002382050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737497259922E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227053 -0.000180632 -0.000280734 2 6 -0.000734491 -0.000038844 0.000345436 3 6 -0.000837308 0.000193746 0.000728765 4 6 -0.000553247 0.000145992 0.000649504 5 6 -0.000081322 0.000013954 -0.000038374 6 6 0.000066070 -0.000152642 -0.000458453 7 1 -0.000115820 0.000052086 0.000065426 8 1 -0.000001654 -0.000029073 -0.000057920 9 1 -0.000083880 -0.000007531 0.000037989 10 1 0.000013192 0.000005261 -0.000019308 11 1 0.000037947 -0.000017418 -0.000080153 12 1 -0.000138264 0.000016877 0.000256304 13 8 0.002277477 0.000190733 -0.002370163 14 16 0.003573510 0.000547078 -0.002992304 15 8 0.000329504 -0.001391417 -0.000310645 16 6 -0.001822690 0.000477280 0.001972361 17 6 -0.001363699 0.000134911 0.002140723 18 1 -0.000248719 0.000001654 0.000321423 19 1 -0.000089553 0.000037984 0.000090125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573510 RMS 0.000957923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007515726 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15360 # 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 -3.067376 0.268574 -0.588251 2 6 0 -2.213004 1.198689 -0.116744 3 6 0 -0.965273 0.835344 0.568717 4 6 0 -0.649631 -0.605830 0.696882 5 6 0 -1.620202 -1.557358 0.135892 6 6 0 -2.763950 -1.148365 -0.450008 7 1 0 0.783882 1.622736 1.547606 8 1 0 -3.997169 0.537911 -1.085179 9 1 0 -2.417128 2.265123 -0.221721 10 1 0 -1.380363 -2.615326 0.238604 11 1 0 -3.493721 -1.856646 -0.841600 12 1 0 0.752424 -2.104964 1.308228 13 8 0 1.516016 1.183268 -0.646102 14 16 0 2.006044 -0.153605 -0.648543 15 8 0 3.222124 -0.696690 -0.159928 16 6 0 -0.129811 1.803424 0.998061 17 6 0 0.495346 -1.056005 1.255351 18 1 0 -0.308479 2.856190 0.822899 19 1 0 1.173380 -0.440458 1.831809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348104 0.000000 3 C 2.465490 1.469254 0.000000 4 C 2.874306 2.522381 1.480891 0.000000 5 C 2.439820 2.830377 2.518192 1.470417 0.000000 6 C 1.455642 2.433777 2.864985 2.465775 1.348597 7 H 4.607367 3.454157 2.153545 2.783020 4.229133 8 H 1.088116 2.134886 3.466443 3.961047 3.395753 9 H 2.131519 1.090857 2.185622 3.494316 3.921013 10 H 3.441886 3.919983 3.491188 2.186793 1.089664 11 H 2.182319 3.391272 3.953334 3.467032 2.134276 12 H 4.880695 4.662449 3.484648 2.141706 2.702517 13 O 4.674130 3.766437 2.784534 3.113600 4.237737 14 S 5.091312 4.462272 3.359831 3.011194 3.966803 15 O 6.377539 5.756295 4.518002 3.966468 4.927107 16 C 3.674430 2.438890 1.348893 2.483028 3.776170 17 C 4.224496 3.781726 2.486378 1.351118 2.445422 18 H 4.037154 2.693966 2.140048 3.481069 4.655320 19 H 4.933906 4.236893 2.792295 2.153782 3.453651 6 7 8 9 10 6 C 0.000000 7 H 4.925097 0.000000 8 H 2.183529 5.564787 0.000000 9 H 3.438648 3.713442 2.495065 0.000000 10 H 2.130838 4.935445 4.306156 5.010545 0.000000 11 H 1.089757 6.009351 2.459003 4.304914 2.491730 12 H 4.046154 3.735511 5.939008 5.611102 2.439947 13 O 4.877815 2.354041 5.568167 4.101236 4.858089 14 S 4.876660 3.077684 6.058665 5.059335 4.279586 15 O 6.010095 3.773650 7.382311 6.370033 5.002287 16 C 4.212915 1.081427 4.571418 2.633031 4.654676 17 C 3.679646 2.710041 5.310494 4.657697 2.642639 18 H 4.866836 1.799962 4.756218 2.426313 5.606052 19 H 4.605474 2.118785 6.016694 4.942561 3.713483 11 12 13 14 15 11 H 0.000000 12 H 4.765833 0.000000 13 O 5.863170 3.900635 0.000000 14 S 5.760646 3.034521 1.423854 0.000000 15 O 6.849288 3.199709 2.584843 1.418639 0.000000 16 C 5.300599 4.018712 2.407616 3.332138 4.339007 17 C 4.577214 1.081295 3.109926 2.592556 3.093128 18 H 5.926816 5.096480 2.878440 4.071980 5.104318 19 H 5.561883 1.794971 2.982270 2.632064 2.868801 16 17 18 19 16 C 0.000000 17 C 2.938258 0.000000 18 H 1.082090 4.017265 0.000000 19 H 2.725519 1.082096 3.752559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8864637 0.6624250 0.5769304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8064278723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784088279289E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224772 -0.000182351 -0.000265163 2 6 -0.000738121 -0.000047127 0.000366810 3 6 -0.000833101 0.000179452 0.000714544 4 6 -0.000556048 0.000155856 0.000645125 5 6 -0.000076036 0.000023457 -0.000019404 6 6 0.000085796 -0.000149368 -0.000467580 7 1 -0.000110128 0.000044789 0.000073623 8 1 -0.000002475 -0.000028786 -0.000054168 9 1 -0.000085701 -0.000008541 0.000043573 10 1 0.000013833 0.000006447 -0.000015888 11 1 0.000042002 -0.000016970 -0.000082267 12 1 -0.000122968 0.000023185 0.000230464 13 8 0.002148960 0.000203821 -0.002154839 14 16 0.003385752 0.000508382 -0.002784166 15 8 0.000290764 -0.001365266 -0.000309471 16 6 -0.001666066 0.000408302 0.001771855 17 6 -0.001245452 0.000202316 0.001937490 18 1 -0.000219321 0.000000395 0.000278486 19 1 -0.000086917 0.000042008 0.000090976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385752 RMS 0.000894227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006712425 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42283 # 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 -3.069035 0.267306 -0.590154 2 6 0 -2.218544 1.198343 -0.114041 3 6 0 -0.971172 0.836889 0.574004 4 6 0 -0.653481 -0.604781 0.701696 5 6 0 -1.620873 -1.557210 0.135721 6 6 0 -2.763180 -1.149558 -0.453443 7 1 0 0.775756 1.625585 1.553379 8 1 0 -3.997704 0.535390 -1.089910 9 1 0 -2.424683 2.264517 -0.217673 10 1 0 -1.379158 -2.614873 0.237333 11 1 0 -3.490185 -1.858400 -0.849042 12 1 0 0.742819 -2.103088 1.326827 13 8 0 1.527687 1.184197 -0.657459 14 16 0 2.015037 -0.152102 -0.655998 15 8 0 3.223794 -0.704241 -0.161574 16 6 0 -0.141847 1.805988 1.010546 17 6 0 0.486338 -1.054346 1.269066 18 1 0 -0.326745 2.859114 0.844991 19 1 0 1.166888 -0.435775 1.838814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465911 1.469691 0.000000 4 C 2.874772 2.523114 1.481771 0.000000 5 C 2.439861 2.830665 2.519109 1.470815 0.000000 6 C 1.455933 2.434022 2.865818 2.466162 1.348391 7 H 4.606743 3.453789 2.152435 2.782556 4.228921 8 H 1.088141 2.134769 3.466901 3.961524 3.395655 9 H 2.131381 1.090853 2.185765 3.495035 3.921300 10 H 3.442001 3.920287 3.492056 2.186941 1.089680 11 H 2.182434 3.391310 3.954121 3.467455 2.134198 12 H 4.880964 4.663176 3.485394 2.141346 2.702546 13 O 4.687758 3.785465 2.807387 3.131332 4.249456 14 S 5.101767 4.476676 3.377640 3.028076 3.977561 15 O 6.381793 5.765511 4.529227 3.973461 4.928158 16 C 3.673992 2.438565 1.348148 2.483740 3.776763 17 C 4.224233 3.782060 2.486809 1.350261 2.444930 18 H 4.036988 2.693846 2.139653 3.482220 4.656366 19 H 4.933280 4.236169 2.791186 2.152985 3.453948 6 7 8 9 10 6 C 0.000000 7 H 4.924716 0.000000 8 H 2.183619 5.564299 0.000000 9 H 3.438907 3.713175 2.495010 0.000000 10 H 2.130689 4.935293 4.306102 5.010848 0.000000 11 H 1.089721 6.008997 2.458826 4.304924 2.491766 12 H 4.046060 3.735694 5.939254 5.611998 2.439612 13 O 4.888719 2.376558 5.580135 4.120889 4.866552 14 S 4.885418 3.094727 6.067453 5.073785 4.287638 15 O 6.010603 3.789728 7.385697 6.381376 4.999680 16 C 4.213064 1.081299 4.570992 2.632510 4.655406 17 C 3.679058 2.710467 5.310241 4.658250 2.641929 18 H 4.867402 1.799698 4.755994 2.425725 5.607259 19 H 4.605362 2.117465 6.016111 4.941669 3.714238 11 12 13 14 15 11 H 0.000000 12 H 4.765774 0.000000 13 O 5.871384 3.919139 0.000000 14 S 5.766819 3.058836 1.422395 0.000000 15 O 6.847059 3.213619 2.586287 1.417887 0.000000 16 C 5.300677 4.020390 2.440534 3.356134 4.359203 17 C 4.576639 1.081192 3.131610 2.618556 3.108531 18 H 5.927229 5.098978 2.915753 4.099309 5.130009 19 H 5.562083 1.794965 2.997643 2.650267 2.881751 16 17 18 19 16 C 0.000000 17 C 2.939891 0.000000 18 H 1.081975 4.019467 0.000000 19 H 2.724759 1.081847 3.751654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8737643 0.6589369 0.5750878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4153635146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000479 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827213641566E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219484 -0.000181037 -0.000246238 2 6 -0.000732061 -0.000053587 0.000379026 3 6 -0.000817749 0.000165948 0.000691942 4 6 -0.000549282 0.000161338 0.000630312 5 6 -0.000069864 0.000030400 -0.000003614 6 6 0.000102047 -0.000144606 -0.000466320 7 1 -0.000104091 0.000039128 0.000077711 8 1 -0.000003179 -0.000028221 -0.000049942 9 1 -0.000086248 -0.000009518 0.000047549 10 1 0.000014173 0.000007312 -0.000012743 11 1 0.000045034 -0.000016054 -0.000082353 12 1 -0.000107729 0.000027299 0.000204166 13 8 0.002025235 0.000211746 -0.001942327 14 16 0.003173658 0.000461251 -0.002566714 15 8 0.000250811 -0.001319622 -0.000304924 16 6 -0.001518594 0.000354260 0.001579835 17 6 -0.001126618 0.000249114 0.001736275 18 1 -0.000193002 0.000000713 0.000238843 19 1 -0.000083058 0.000044136 0.000089515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173658 RMS 0.000828734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006096961 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.69206 # 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 -3.070806 0.265915 -0.592069 2 6 0 -2.224442 1.197941 -0.111020 3 6 0 -0.977456 0.838418 0.579526 4 6 0 -0.657610 -0.603579 0.706755 5 6 0 -1.621519 -1.557003 0.135663 6 6 0 -2.762251 -1.150790 -0.457135 7 1 0 0.767114 1.628398 1.559858 8 1 0 -3.998355 0.532703 -1.094642 9 1 0 -2.432879 2.263823 -0.212973 10 1 0 -1.377829 -2.614328 0.236223 11 1 0 -3.486190 -1.860273 -0.857092 12 1 0 0.733718 -2.100696 1.344657 13 8 0 1.539620 1.185282 -0.668542 14 16 0 2.024145 -0.150635 -0.663443 15 8 0 3.225384 -0.712133 -0.163317 16 6 0 -0.153719 1.808443 1.022612 17 6 0 0.477548 -1.052236 1.282376 18 1 0 -0.344226 2.861768 0.865609 19 1 0 1.160040 -0.430769 1.846201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.466274 1.470063 0.000000 4 C 2.875149 2.523726 1.482513 0.000000 5 C 2.439889 2.830916 2.519895 1.471151 0.000000 6 C 1.456183 2.434250 2.866550 2.466495 1.348217 7 H 4.606168 3.453482 2.151429 2.781968 4.228556 8 H 1.088165 2.134671 3.467294 3.961912 3.395567 9 H 2.131267 1.090846 2.185884 3.495637 3.921551 10 H 3.442098 3.920552 3.492794 2.187059 1.089694 11 H 2.182535 3.391357 3.954813 3.467818 2.134135 12 H 4.881204 4.663765 3.485962 2.141044 2.702667 13 O 4.701819 3.805148 2.830841 3.149489 4.261416 14 S 5.112448 4.491583 3.395998 3.045391 3.988396 15 O 6.386111 5.775095 4.540913 3.980760 4.929063 16 C 3.673688 2.438386 1.347523 2.484255 3.777214 17 C 4.223965 3.782274 2.487088 1.349524 2.444549 18 H 4.037018 2.693944 2.139339 3.483113 4.657235 19 H 4.932604 4.235342 2.790016 2.152220 3.454187 6 7 8 9 10 6 C 0.000000 7 H 4.924284 0.000000 8 H 2.183694 5.563867 0.000000 9 H 3.439140 3.713038 2.494961 0.000000 10 H 2.130566 4.934928 4.306061 5.011114 0.000000 11 H 1.089687 6.008583 2.458674 4.304942 2.491811 12 H 4.046056 3.735447 5.939485 5.612715 2.439482 13 O 4.899798 2.399768 5.592547 4.141441 4.875156 14 S 4.894125 3.112580 6.076461 5.088967 4.295650 15 O 6.010867 3.806640 7.389140 6.393334 4.996754 16 C 4.213212 1.081196 4.570722 2.632225 4.655938 17 C 3.678574 2.710469 5.309986 4.658637 2.641399 18 H 4.867969 1.799517 4.756026 2.425561 5.608216 19 H 4.605231 2.115786 6.015469 4.940656 3.714934 11 12 13 14 15 11 H 0.000000 12 H 4.765828 0.000000 13 O 5.879602 3.937016 0.000000 14 S 5.772707 3.082273 1.421078 0.000000 15 O 6.844324 3.226530 2.587902 1.417174 0.000000 16 C 5.300767 4.021520 2.473000 3.379920 4.379277 17 C 4.576184 1.081097 3.152866 2.644061 3.123508 18 H 5.927673 5.100735 2.951796 4.125743 5.154957 19 H 5.562259 1.794980 3.013243 2.668982 2.895337 16 17 18 19 16 C 0.000000 17 C 2.940996 0.000000 18 H 1.081867 4.020999 0.000000 19 H 2.723661 1.081626 3.750357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8613612 0.6554266 0.5732137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0272257144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866938510853E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212431 -0.000177473 -0.000225096 2 6 -0.000718214 -0.000058686 0.000382858 3 6 -0.000793571 0.000153667 0.000662791 4 6 -0.000534197 0.000163407 0.000606467 5 6 -0.000062860 0.000035479 0.000008191 6 6 0.000114071 -0.000138777 -0.000455686 7 1 -0.000098060 0.000035015 0.000078668 8 1 -0.000003785 -0.000027456 -0.000045498 9 1 -0.000085664 -0.000010480 0.000049946 10 1 0.000014342 0.000007936 -0.000010081 11 1 0.000046994 -0.000014825 -0.000080583 12 1 -0.000093414 0.000029587 0.000178962 13 8 0.001909494 0.000215815 -0.001740731 14 16 0.002951500 0.000409422 -0.002351573 15 8 0.000211830 -0.001260936 -0.000297512 16 6 -0.001384588 0.000313435 0.001403002 17 6 -0.001012640 0.000278328 0.001545518 18 1 -0.000170356 0.000001840 0.000203846 19 1 -0.000078450 0.000044702 0.000086511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951500 RMS 0.000764431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005655614 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.96129 # 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 -3.072687 0.264409 -0.593973 2 6 0 -2.230680 1.197481 -0.107710 3 6 0 -0.984087 0.839943 0.585251 4 6 0 -0.661971 -0.602236 0.712012 5 6 0 -1.622128 -1.556743 0.135700 6 6 0 -2.761174 -1.152059 -0.461035 7 1 0 0.758010 1.631257 1.566910 8 1 0 -3.999131 0.529852 -1.099335 9 1 0 -2.441685 2.263037 -0.207686 10 1 0 -1.376371 -2.613697 0.235254 11 1 0 -3.481778 -1.862253 -0.865639 12 1 0 0.725139 -2.097861 1.361638 13 8 0 1.551865 1.186515 -0.679338 14 16 0 2.033327 -0.149222 -0.670861 15 8 0 3.226883 -0.720323 -0.165150 16 6 0 -0.165487 1.810853 1.034272 17 6 0 0.468984 -1.049740 1.295256 18 1 0 -0.361074 2.864245 0.884840 19 1 0 1.152905 -0.425505 1.853896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466588 1.470382 0.000000 4 C 2.875452 2.524238 1.483141 0.000000 5 C 2.439905 2.831136 2.520574 1.471435 0.000000 6 C 1.456398 2.434462 2.867198 2.466780 1.348068 7 H 4.605641 3.453228 2.150520 2.781310 4.228092 8 H 1.088187 2.134589 3.467633 3.962227 3.395487 9 H 2.131172 1.090838 2.185986 3.496143 3.921773 10 H 3.442179 3.920784 3.493424 2.187154 1.089706 11 H 2.182624 3.391412 3.955427 3.468132 2.134084 12 H 4.881415 4.664240 3.486391 2.140790 2.702850 13 O 4.716359 3.825510 2.854882 3.168052 4.273638 14 S 5.123317 4.506940 3.414829 3.063036 3.999252 15 O 6.390474 5.785003 4.552999 3.988300 4.929809 16 C 3.673483 2.438313 1.346994 2.484622 3.777557 17 C 4.223696 3.782394 2.487253 1.348886 2.444253 18 H 4.037187 2.694195 2.139088 3.483806 4.657961 19 H 4.931903 4.234458 2.788827 2.151490 3.454375 6 7 8 9 10 6 C 0.000000 7 H 4.923827 0.000000 8 H 2.183756 5.563484 0.000000 9 H 3.439352 3.713002 2.494917 0.000000 10 H 2.130466 4.934422 4.306030 5.011349 0.000000 11 H 1.089655 6.008137 2.458542 4.304963 2.491861 12 H 4.046117 3.734908 5.939696 5.613286 2.439502 13 O 4.911099 2.423557 5.605458 4.162907 4.883918 14 S 4.902750 3.131159 6.085662 5.104827 4.303571 15 O 6.010888 3.824303 7.392625 6.405849 4.993509 16 C 4.213358 1.081113 4.570566 2.632111 4.656320 17 C 3.678172 2.710180 5.309730 4.658897 2.641004 18 H 4.868528 1.799397 4.756238 2.425697 5.608979 19 H 4.605085 2.113900 6.014795 4.939580 3.715565 11 12 13 14 15 11 H 0.000000 12 H 4.765965 0.000000 13 O 5.887891 3.954262 0.000000 14 S 5.778304 3.104772 1.419884 0.000000 15 O 6.841112 3.238428 2.589615 1.416501 0.000000 16 C 5.300864 4.022241 2.505106 3.403551 4.399277 17 C 4.575824 1.081008 3.173719 2.669030 3.138042 18 H 5.928132 5.101930 2.986765 4.151427 5.179290 19 H 5.562410 1.795014 3.029035 2.688099 2.909441 16 17 18 19 16 C 0.000000 17 C 2.941710 0.000000 18 H 1.081767 4.022030 0.000000 19 H 2.722359 1.081433 3.748821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492487 0.6519041 0.5713079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6420956456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903433496404E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204674 -0.000172371 -0.000202558 2 6 -0.000698218 -0.000062678 0.000379210 3 6 -0.000762840 0.000142736 0.000628740 4 6 -0.000512438 0.000162945 0.000575388 5 6 -0.000055019 0.000039204 0.000015760 6 6 0.000121633 -0.000132245 -0.000437149 7 1 -0.000092282 0.000032148 0.000077487 8 1 -0.000004338 -0.000026560 -0.000040989 9 1 -0.000084102 -0.000011411 0.000050873 10 1 0.000014453 0.000008389 -0.000008020 11 1 0.000047900 -0.000013433 -0.000077250 12 1 -0.000080487 0.000030505 0.000155783 13 8 0.001802585 0.000216914 -0.001554649 14 16 0.002729726 0.000356339 -0.002146045 15 8 0.000175048 -0.001194606 -0.000287790 16 6 -0.001265407 0.000283020 0.001244724 17 6 -0.000906714 0.000293784 0.001370004 18 1 -0.000151330 0.000003212 0.000173910 19 1 -0.000073497 0.000044109 0.000082570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729726 RMS 0.000703166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377059 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.23052 # 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 -3.074679 0.262795 -0.595839 2 6 0 -2.237233 1.196964 -0.104151 3 6 0 -0.991025 0.841473 0.591141 4 6 0 -0.666515 -0.600762 0.717412 5 6 0 -1.622689 -1.556431 0.135809 6 6 0 -2.759968 -1.153363 -0.465086 7 1 0 0.748484 1.634230 1.574430 8 1 0 -4.000045 0.526839 -1.103948 9 1 0 -2.451054 2.262155 -0.201892 10 1 0 -1.374770 -2.612983 0.234388 11 1 0 -3.477007 -1.864327 -0.874557 12 1 0 0.717081 -2.094651 1.377736 13 8 0 1.564463 1.187891 -0.689839 14 16 0 2.042553 -0.147880 -0.678239 15 8 0 3.228277 -0.728772 -0.167063 16 6 0 -0.177205 1.813268 1.045557 17 6 0 0.460653 -1.046919 1.307695 18 1 0 -0.377442 2.866620 0.902814 19 1 0 1.145541 -0.420039 1.861843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466861 1.470658 0.000000 4 C 2.875694 2.524666 1.483676 0.000000 5 C 2.439911 2.831330 2.521164 1.471677 0.000000 6 C 1.456585 2.434659 2.867777 2.467026 1.347940 7 H 4.605158 3.453019 2.149701 2.780628 4.227577 8 H 1.088207 2.134518 3.467927 3.962481 3.395413 9 H 2.131090 1.090828 2.186074 3.496569 3.921967 10 H 3.442247 3.920988 3.493966 2.187229 1.089717 11 H 2.182704 3.391470 3.955974 3.468404 2.134042 12 H 4.881598 4.664621 3.486716 2.140577 2.703070 13 O 4.731414 3.846557 2.879485 3.186988 4.286132 14 S 5.134346 4.522692 3.434056 3.080907 4.010072 15 O 6.394866 5.795189 4.565420 3.996009 4.930377 16 C 3.673351 2.438313 1.346545 2.484883 3.777821 17 C 4.223430 3.782447 2.487337 1.348331 2.444019 18 H 4.037444 2.694541 2.138888 3.484347 4.658574 19 H 4.931199 4.233555 2.787654 2.150797 3.454515 6 7 8 9 10 6 C 0.000000 7 H 4.923366 0.000000 8 H 2.183807 5.563142 0.000000 9 H 3.439544 3.713038 2.494874 0.000000 10 H 2.130382 4.933836 4.306007 5.011556 0.000000 11 H 1.089625 6.007680 2.458428 4.304987 2.491915 12 H 4.046219 3.734198 5.939886 5.613739 2.439622 13 O 4.922670 2.447847 5.618916 4.185273 4.892844 14 S 4.911276 3.150404 6.095036 5.121296 4.311347 15 O 6.010672 3.842649 7.396144 6.418852 4.989936 16 C 4.213503 1.081047 4.570489 2.632113 4.656593 17 C 3.677836 2.709715 5.309478 4.659062 2.640704 18 H 4.869070 1.799323 4.756566 2.426030 5.609590 19 H 4.604928 2.111938 6.014112 4.938488 3.716124 11 12 13 14 15 11 H 0.000000 12 H 4.766156 0.000000 13 O 5.896318 3.970894 0.000000 14 S 5.783621 3.126311 1.418798 0.000000 15 O 6.837460 3.249328 2.591364 1.415867 0.000000 16 C 5.300966 4.022676 2.536948 3.427083 4.419245 17 C 4.575537 1.080927 3.194200 2.693438 3.152122 18 H 5.928593 5.102719 3.020872 4.176519 5.203142 19 H 5.562535 1.795066 3.044998 2.707529 2.923963 16 17 18 19 16 C 0.000000 17 C 2.942151 0.000000 18 H 1.081675 4.022701 0.000000 19 H 2.720964 1.081264 3.747178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8374217 0.6483779 0.5693711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2600133080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936924334849E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196993 -0.000166343 -0.000179307 2 6 -0.000673470 -0.000065674 0.000369145 3 6 -0.000727645 0.000133126 0.000591388 4 6 -0.000485825 0.000160652 0.000539112 5 6 -0.000046393 0.000041919 0.000019334 6 6 0.000124928 -0.000125313 -0.000412483 7 1 -0.000086897 0.000030155 0.000075019 8 1 -0.000004891 -0.000025593 -0.000036514 9 1 -0.000081721 -0.000012269 0.000050500 10 1 0.000014578 0.000008723 -0.000006589 11 1 0.000047831 -0.000012008 -0.000072722 12 1 -0.000069121 0.000030492 0.000135083 13 8 0.001704094 0.000215715 -0.001386234 14 16 0.002515555 0.000304839 -0.001954305 15 8 0.000141070 -0.001124915 -0.000276314 16 6 -0.001160666 0.000260021 0.001105994 17 6 -0.000810406 0.000299261 0.001211919 18 1 -0.000135514 0.000004479 0.000148851 19 1 -0.000068513 0.000042733 0.000078124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515555 RMS 0.000645982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242486 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.49976 # 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 -3.076790 0.261076 -0.597640 2 6 0 -2.244069 1.196389 -0.100386 3 6 0 -0.998230 0.843016 0.597152 4 6 0 -0.671194 -0.599166 0.722896 5 6 0 -1.623184 -1.556068 0.135958 6 6 0 -2.758654 -1.154698 -0.469228 7 1 0 0.738561 1.637369 1.582348 8 1 0 -4.001112 0.523670 -1.108433 9 1 0 -2.460928 2.261175 -0.195693 10 1 0 -1.373009 -2.612188 0.233579 11 1 0 -3.471941 -1.866488 -0.883709 12 1 0 0.709529 -2.091124 1.392951 13 8 0 1.577441 1.189403 -0.700044 14 16 0 2.051793 -0.146622 -0.685565 15 8 0 3.229558 -0.737445 -0.169044 16 6 0 -0.188924 1.815726 1.056506 17 6 0 0.452553 -1.043822 1.319691 18 1 0 -0.393474 2.868947 0.919683 19 1 0 1.137993 -0.414416 1.869994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467102 1.470900 0.000000 4 C 2.875887 2.525024 1.484133 0.000000 5 C 2.439908 2.831497 2.521680 1.471884 0.000000 6 C 1.456749 2.434841 2.868296 2.467239 1.347829 7 H 4.604718 3.452845 2.148965 2.779956 4.227047 8 H 1.088226 2.134458 3.468184 3.962686 3.395344 9 H 2.131019 1.090817 2.186153 3.496927 3.922137 10 H 3.442302 3.921165 3.494435 2.187289 1.089728 11 H 2.182776 3.391531 3.956464 3.468641 2.134007 12 H 4.881753 4.664926 3.486963 2.140399 2.703306 13 O 4.747014 3.868279 2.904614 3.206259 4.298896 14 S 5.145513 4.538782 3.453605 3.098906 4.020808 15 O 6.399278 5.805602 4.578111 4.003816 4.930747 16 C 3.673269 2.438360 1.346160 2.485071 3.778029 17 C 4.223172 3.782451 2.487366 1.347847 2.443829 18 H 4.037752 2.694938 2.138727 3.484775 4.659095 19 H 4.930507 4.232663 2.786523 2.150145 3.454612 6 7 8 9 10 6 C 0.000000 7 H 4.922918 0.000000 8 H 2.183850 5.562835 0.000000 9 H 3.439717 3.713124 2.494833 0.000000 10 H 2.130312 4.933218 4.305988 5.011738 0.000000 11 H 1.089595 6.007228 2.458328 4.305011 2.491971 12 H 4.046344 3.733413 5.940051 5.614098 2.439798 13 O 4.934553 2.472591 5.632960 4.208502 4.901928 14 S 4.919697 3.170273 6.104569 5.138298 4.318925 15 O 6.010232 3.861629 7.399693 6.432267 4.986019 16 C 4.213644 1.080994 4.570465 2.632191 4.656789 17 C 3.677550 2.709165 5.309232 4.659159 2.640470 18 H 4.869586 1.799281 4.756956 2.426482 5.610086 19 H 4.604762 2.110002 6.013438 4.937416 3.716609 11 12 13 14 15 11 H 0.000000 12 H 4.766375 0.000000 13 O 5.904953 3.986948 0.000000 14 S 5.788682 3.146902 1.417808 0.000000 15 O 6.833416 3.259267 2.593105 1.415273 0.000000 16 C 5.301069 4.022920 2.568617 3.450569 4.439219 17 C 4.575304 1.080854 3.214342 2.717276 3.165747 18 H 5.929041 5.103224 3.054324 4.201167 5.226638 19 H 5.562633 1.795132 3.061118 2.727201 2.938821 16 17 18 19 16 C 0.000000 17 C 2.942410 0.000000 18 H 1.081589 4.023124 0.000000 19 H 2.719560 1.081117 3.745525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8258757 0.6448552 0.5674041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8810150424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967659305940E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189844 -0.000159872 -0.000156001 2 6 -0.000645193 -0.000067725 0.000353891 3 6 -0.000689789 0.000124679 0.000552214 4 6 -0.000456137 0.000157071 0.000499720 5 6 -0.000037188 0.000043823 0.000019558 6 6 0.000124453 -0.000118236 -0.000383566 7 1 -0.000081971 0.000028691 0.000071912 8 1 -0.000005472 -0.000024599 -0.000032157 9 1 -0.000078685 -0.000013005 0.000049043 10 1 0.000014755 0.000008977 -0.000005745 11 1 0.000046921 -0.000010643 -0.000067397 12 1 -0.000059295 0.000029909 0.000116974 13 8 0.001613111 0.000212643 -0.001235966 14 16 0.002313623 0.000257055 -0.001778337 15 8 0.000109994 -0.001054956 -0.000263650 16 6 -0.001069006 0.000241874 0.000986187 17 6 -0.000724185 0.000297943 0.001071627 18 1 -0.000122388 0.000005467 0.000128174 19 1 -0.000063704 0.000040903 0.000073520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313623 RMS 0.000593361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005228957 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.76900 # 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 -3.079023 0.259261 -0.599349 2 6 0 -2.251155 1.195756 -0.096468 3 6 0 -1.005662 0.844574 0.603241 4 6 0 -0.675963 -0.597456 0.728408 5 6 0 -1.623598 -1.555657 0.136119 6 6 0 -2.757260 -1.156063 -0.473401 7 1 0 0.728257 1.640703 1.590623 8 1 0 -4.002352 0.520347 -1.112744 9 1 0 -2.471237 2.260097 -0.189196 10 1 0 -1.371064 -2.611314 0.232774 11 1 0 -3.466650 -1.868727 -0.892963 12 1 0 0.702458 -2.087326 1.407313 13 8 0 1.590816 1.191046 -0.709959 14 16 0 2.061027 -0.145452 -0.692835 15 8 0 3.230713 -0.746313 -0.171081 16 6 0 -0.200684 1.818248 1.067166 17 6 0 0.444681 -1.040489 1.331255 18 1 0 -0.409294 2.871263 0.935608 19 1 0 1.130292 -0.408669 1.878317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467315 1.471114 0.000000 4 C 2.876039 2.525324 1.484526 0.000000 5 C 2.439897 2.831642 2.522133 1.472062 0.000000 6 C 1.456892 2.435010 2.868764 2.467425 1.347731 7 H 4.604317 3.452702 2.148306 2.779317 4.226525 8 H 1.088244 2.134405 3.468411 3.962850 3.395278 9 H 2.130957 1.090805 2.186224 3.497229 3.922282 10 H 3.442347 3.921319 3.494843 2.187337 1.089738 11 H 2.182841 3.391591 3.956905 3.468849 2.133979 12 H 4.881881 4.665171 3.487154 2.140250 2.703543 13 O 4.763177 3.890647 2.930228 3.225822 4.311923 14 S 5.156805 4.555151 3.473405 3.116946 4.031415 15 O 6.403699 5.816191 4.591010 4.011653 4.930897 16 C 3.673221 2.438437 1.345830 2.485211 3.778197 17 C 4.222922 3.782422 2.487360 1.347422 2.443670 18 H 4.038081 2.695358 2.138595 3.485119 4.659542 19 H 4.929837 4.231801 2.785450 2.149532 3.454670 6 7 8 9 10 6 C 0.000000 7 H 4.922492 0.000000 8 H 2.183887 5.562557 0.000000 9 H 3.439874 3.713242 2.494791 0.000000 10 H 2.130253 4.932601 4.305971 5.011895 0.000000 11 H 1.089567 6.006791 2.458242 4.305035 2.492028 12 H 4.046479 3.732622 5.940192 5.614381 2.440000 13 O 4.946782 2.497774 5.647619 4.232534 4.911153 14 S 4.928020 3.190737 6.114259 5.155748 4.326254 15 O 6.009586 3.881202 7.403268 6.446012 4.981735 16 C 4.213782 1.080953 4.570474 2.632316 4.656933 17 C 3.677304 2.708593 5.308995 4.659208 2.640280 18 H 4.870072 1.799263 4.757375 2.426997 5.610493 19 H 4.604589 2.108156 6.012782 4.936389 3.717021 11 12 13 14 15 11 H 0.000000 12 H 4.766605 0.000000 13 O 5.913854 4.002467 0.000000 14 S 5.793526 3.166576 1.416904 0.000000 15 O 6.829027 3.268290 2.594804 1.414718 0.000000 16 C 5.301173 4.023043 2.600198 3.474055 4.459228 17 C 4.575110 1.080787 3.234181 2.740548 3.178920 18 H 5.929469 5.103539 3.087307 4.225504 5.249883 19 H 5.562701 1.795209 3.077392 2.747066 2.953948 16 17 18 19 16 C 0.000000 17 C 2.942553 0.000000 18 H 1.081511 4.023384 0.000000 19 H 2.718202 1.080989 3.743926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8146066 0.6413418 0.5654086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5051550730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995888919908E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183369 -0.000153315 -0.000133297 2 6 -0.000614448 -0.000068876 0.000334765 3 6 -0.000650747 0.000117205 0.000512588 4 6 -0.000424973 0.000152572 0.000459140 5 6 -0.000027700 0.000045058 0.000017311 6 6 0.000120907 -0.000111201 -0.000352228 7 1 -0.000077511 0.000027497 0.000068597 8 1 -0.000006077 -0.000023609 -0.000027998 9 1 -0.000075157 -0.000013570 0.000046745 10 1 0.000014974 0.000009180 -0.000005373 11 1 0.000045329 -0.000009398 -0.000061645 12 1 -0.000050895 0.000029009 0.000101356 13 8 0.001528615 0.000208051 -0.001103239 14 16 0.002126474 0.000214346 -0.001618695 15 8 0.000081692 -0.000986805 -0.000250310 16 6 -0.000988702 0.000226646 0.000883685 17 6 -0.000647789 0.000292249 0.000948418 18 1 -0.000111422 0.000006119 0.000111239 19 1 -0.000059203 0.000038842 0.000068940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126474 RMS 0.000545412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005306985 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.03825 # 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 -3.081385 0.257352 -0.600941 2 6 0 -2.258452 1.195067 -0.092448 3 6 0 -1.013283 0.846150 0.609368 4 6 0 -0.680783 -0.595641 0.733898 5 6 0 -1.623919 -1.555197 0.136264 6 6 0 -2.755812 -1.157455 -0.477550 7 1 0 0.717580 1.644240 1.599239 8 1 0 -4.003779 0.516875 -1.116839 9 1 0 -2.481909 2.258922 -0.182513 10 1 0 -1.368917 -2.610362 0.231920 11 1 0 -3.461201 -1.871036 -0.902198 12 1 0 0.695842 -2.083294 1.420868 13 8 0 1.604592 1.192814 -0.719595 14 16 0 2.070239 -0.144373 -0.700043 15 8 0 3.231733 -0.755351 -0.173163 16 6 0 -0.212517 1.820846 1.077588 17 6 0 0.437029 -1.036952 1.342402 18 1 0 -0.425000 2.873591 0.950741 19 1 0 1.122463 -0.402819 1.886787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471304 0.000000 4 C 2.876157 2.525574 1.484865 0.000000 5 C 2.439879 2.831766 2.522533 1.472217 0.000000 6 C 1.457018 2.435166 2.869187 2.467587 1.347645 7 H 4.603953 3.452583 2.147715 2.778723 4.226028 8 H 1.088262 2.134358 3.468613 3.962981 3.395215 9 H 2.130900 1.090793 2.186289 3.497483 3.922406 10 H 3.442381 3.921452 3.495200 2.187376 1.089747 11 H 2.182900 3.391650 3.957302 3.469030 2.133955 12 H 4.881985 4.665365 3.487303 2.140125 2.703773 13 O 4.779911 3.913621 2.956280 3.245636 4.325199 14 S 5.168213 4.571743 3.493394 3.134956 4.041861 15 O 6.408121 5.826901 4.604055 4.019459 4.930807 16 C 3.673197 2.438531 1.345544 2.485318 3.778335 17 C 4.222682 3.782370 2.487331 1.347047 2.443533 18 H 4.038416 2.695780 2.138487 3.485400 4.659930 19 H 4.929194 4.230981 2.784445 2.148960 3.454696 6 7 8 9 10 6 C 0.000000 7 H 4.922093 0.000000 8 H 2.183917 5.562307 0.000000 9 H 3.440015 3.713381 2.494750 0.000000 10 H 2.130203 4.932005 4.305957 5.012029 0.000000 11 H 1.089540 6.006377 2.458167 4.305057 2.492083 12 H 4.046614 3.731863 5.940309 5.614603 2.440211 13 O 4.959383 2.523404 5.662907 4.257292 4.920497 14 S 4.936254 3.211778 6.124104 5.173559 4.333296 15 O 6.008746 3.901334 7.406869 6.460002 4.977061 16 C 4.213916 1.080921 4.570505 2.632471 4.657040 17 C 3.677088 2.708037 5.308768 4.659221 2.640119 18 H 4.870527 1.799262 4.757799 2.427541 5.610831 19 H 4.604409 2.106434 6.012151 4.935419 3.717365 11 12 13 14 15 11 H 0.000000 12 H 4.766833 0.000000 13 O 5.923072 4.017498 0.000000 14 S 5.798195 3.185380 1.416078 0.000000 15 O 6.824340 3.276448 2.596444 1.414201 0.000000 16 C 5.301273 4.023092 2.631763 3.497575 4.479289 17 C 4.574945 1.080728 3.253750 2.763268 3.191646 18 H 5.929872 5.103725 3.119980 4.249637 5.272957 19 H 5.562740 1.795294 3.093819 2.767086 2.969292 16 17 18 19 16 C 0.000000 17 C 2.942626 0.000000 18 H 1.081439 4.023535 0.000000 19 H 2.716921 1.080879 3.742417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8036097 0.6378426 0.5633865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1325124716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102185379279E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177465 -0.000146870 -0.000111877 2 6 -0.000582183 -0.000069203 0.000313122 3 6 -0.000611649 0.000110507 0.000473653 4 6 -0.000393605 0.000147435 0.000419012 5 6 -0.000018354 0.000045711 0.000013564 6 6 0.000115103 -0.000104372 -0.000320072 7 1 -0.000073477 0.000026397 0.000065306 8 1 -0.000006685 -0.000022641 -0.000024107 9 1 -0.000071299 -0.000013940 0.000043865 10 1 0.000015203 0.000009346 -0.000005335 11 1 0.000043233 -0.000008305 -0.000055780 12 1 -0.000043759 0.000027961 0.000088008 13 8 0.001449643 0.000202242 -0.000986770 14 16 0.001955161 0.000177365 -0.001475070 15 8 0.000055890 -0.000921665 -0.000236730 16 6 -0.000917968 0.000213042 0.000796362 17 6 -0.000580560 0.000283848 0.000840963 18 1 -0.000102160 0.000006451 0.000097394 19 1 -0.000055069 0.000036690 0.000064493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955161 RMS 0.000502000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447150 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.30749 # 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 -3.083877 0.255356 -0.602399 2 6 0 -2.265924 1.194325 -0.088374 3 6 0 -1.021060 0.847745 0.615497 4 6 0 -0.685621 -0.593729 0.739326 5 6 0 -1.624137 -1.554692 0.136372 6 6 0 -2.754334 -1.158873 -0.481627 7 1 0 0.706538 1.647977 1.608192 8 1 0 -4.005404 0.513262 -1.120687 9 1 0 -2.492868 2.257653 -0.175746 10 1 0 -1.366553 -2.609334 0.230979 11 1 0 -3.455655 -1.873410 -0.911310 12 1 0 0.689651 -2.079057 1.433671 13 8 0 1.618765 1.194700 -0.728965 14 16 0 2.079418 -0.143381 -0.707191 15 8 0 3.232605 -0.764538 -0.175278 16 6 0 -0.224446 1.823521 1.087819 17 6 0 0.429588 -1.033236 1.353153 18 1 0 -0.440666 2.875940 0.965221 19 1 0 1.114524 -0.396882 1.895382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467674 1.471475 0.000000 4 C 2.876248 2.525783 1.485159 0.000000 5 C 2.439856 2.831871 2.522888 1.472351 0.000000 6 C 1.457130 2.435310 2.869571 2.467730 1.347569 7 H 4.603624 3.452487 2.147186 2.778179 4.225564 8 H 1.088278 2.134318 3.468793 3.963084 3.395153 9 H 2.130849 1.090781 2.186350 3.497696 3.922509 10 H 3.442407 3.921565 3.495513 2.187407 1.089757 11 H 2.182954 3.391708 3.957661 3.469189 2.133934 12 H 4.882067 4.665519 3.487422 2.140021 2.703990 13 O 4.797210 3.937151 2.982722 3.265662 4.338707 14 S 5.179729 4.588506 3.513516 3.152881 4.052125 15 O 6.412531 5.837680 4.617190 4.027178 4.930457 16 C 3.673190 2.438636 1.345296 2.485402 3.778453 17 C 4.222451 3.782302 2.487289 1.346715 2.443412 18 H 4.038745 2.696193 2.138397 3.485632 4.660267 19 H 4.928580 4.230207 2.783508 2.148426 3.454693 6 7 8 9 10 6 C 0.000000 7 H 4.921726 0.000000 8 H 2.183943 5.562083 0.000000 9 H 3.440142 3.713535 2.494710 0.000000 10 H 2.130160 4.931442 4.305942 5.012142 0.000000 11 H 1.089514 6.005989 2.458102 4.305078 2.492138 12 H 4.046745 3.731156 5.940405 5.614776 2.440417 13 O 4.972372 2.549494 5.678827 4.282691 4.929938 14 S 4.944418 3.233382 6.134103 5.191647 4.340024 15 O 6.007727 3.921990 7.410489 6.474155 4.971978 16 C 4.214045 1.080896 4.570550 2.632643 4.657122 17 C 3.676897 2.707517 5.308550 4.659210 2.639978 18 H 4.870950 1.799273 4.758216 2.428090 5.611115 19 H 4.604223 2.104846 6.011547 4.934512 3.717650 11 12 13 14 15 11 H 0.000000 12 H 4.767052 0.000000 13 O 5.932646 4.032088 0.000000 14 S 5.802732 3.203371 1.415323 0.000000 15 O 6.819396 3.283792 2.598012 1.413721 0.000000 16 C 5.301370 4.023096 2.663371 3.521158 4.499407 17 C 4.574801 1.080675 3.273081 2.785462 3.203935 18 H 5.930249 5.103828 3.152473 4.273650 5.295917 19 H 5.562750 1.795385 3.110400 2.787233 2.984807 16 17 18 19 16 C 0.000000 17 C 2.942656 0.000000 18 H 1.081373 4.023616 0.000000 19 H 2.715730 1.080784 3.741013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928791 0.6343616 0.5613407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7631900374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104577779341E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171873 -0.000140647 -0.000092295 2 6 -0.000549208 -0.000068819 0.000290173 3 6 -0.000573335 0.000104404 0.000436359 4 6 -0.000363066 0.000141834 0.000380647 5 6 -0.000009537 0.000045866 0.000009213 6 6 0.000107817 -0.000097832 -0.000288414 7 1 -0.000069820 0.000025300 0.000062141 8 1 -0.000007242 -0.000021700 -0.000020567 9 1 -0.000067249 -0.000014108 0.000040631 10 1 0.000015392 0.000009482 -0.000005481 11 1 0.000040808 -0.000007366 -0.000050056 12 1 -0.000037722 0.000026856 0.000076661 13 8 0.001375417 0.000195482 -0.000884902 14 16 0.001799592 0.000146236 -0.001346660 15 8 0.000032318 -0.000860098 -0.000223273 16 6 -0.000855146 0.000200272 0.000721905 17 6 -0.000521616 0.000273800 0.000747641 18 1 -0.000094215 0.000006510 0.000086031 19 1 -0.000051315 0.000034527 0.000060247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799592 RMS 0.000462841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631271 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.57674 # 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 -3.086498 0.253277 -0.603714 2 6 0 -2.273532 1.193531 -0.084289 3 6 0 -1.028962 0.849355 0.621602 4 6 0 -0.690451 -0.591729 0.744661 5 6 0 -1.624247 -1.554142 0.136430 6 6 0 -2.752848 -1.160315 -0.485597 7 1 0 0.695140 1.651896 1.617484 8 1 0 -4.007231 0.509513 -1.124271 9 1 0 -2.504045 2.256294 -0.168987 10 1 0 -1.363967 -2.608231 0.229924 11 1 0 -3.450063 -1.875843 -0.920220 12 1 0 0.683854 -2.074641 1.445783 13 8 0 1.633320 1.196699 -0.738084 14 16 0 2.088559 -0.142469 -0.714280 15 8 0 3.233317 -0.773856 -0.177415 16 6 0 -0.236484 1.826266 1.097903 17 6 0 0.422348 -1.029364 1.363534 18 1 0 -0.456341 2.878312 0.979167 19 1 0 1.106490 -0.390871 1.904087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467826 1.471629 0.000000 4 C 2.876317 2.525956 1.485415 0.000000 5 C 2.439827 2.831960 2.523204 1.472468 0.000000 6 C 1.457229 2.435443 2.869921 2.467855 1.347500 7 H 4.603329 3.452410 2.146714 2.777685 4.225134 8 H 1.088294 2.134282 3.468955 3.963164 3.395092 9 H 2.130802 1.090769 2.186408 3.497873 3.922595 10 H 3.442426 3.921662 3.495789 2.187432 1.089766 11 H 2.183004 3.391764 3.957986 3.469329 2.133918 12 H 4.882131 4.665640 3.487516 2.139933 2.704192 13 O 4.815059 3.961181 3.009508 3.285867 4.352430 14 S 5.191344 4.605390 3.533727 3.170684 4.062198 15 O 6.416915 5.848475 4.630363 4.034767 4.929835 16 C 3.673197 2.438748 1.345079 2.485471 3.778555 17 C 4.222231 3.782224 2.487237 1.346421 2.443303 18 H 4.039065 2.696592 2.138320 3.485826 4.660564 19 H 4.927996 4.229481 2.782640 2.147931 3.454668 6 7 8 9 10 6 C 0.000000 7 H 4.921392 0.000000 8 H 2.183966 5.561884 0.000000 9 H 3.440257 3.713699 2.494671 0.000000 10 H 2.130122 4.930915 4.305928 5.012237 0.000000 11 H 1.089489 6.005630 2.458046 4.305097 2.492192 12 H 4.046868 3.730508 5.940480 5.614908 2.440615 13 O 4.985753 2.576061 5.695365 4.308644 4.939460 14 S 4.952527 3.255531 6.144251 5.209935 4.346428 15 O 6.006537 3.943131 7.414115 6.488390 4.966475 16 C 4.214170 1.080876 4.570605 2.632825 4.657185 17 C 3.676725 2.707039 5.308341 4.659179 2.639852 18 H 4.871343 1.799292 4.758622 2.428632 5.611355 19 H 4.604033 2.103390 6.010972 4.933668 3.717884 11 12 13 14 15 11 H 0.000000 12 H 4.767260 0.000000 13 O 5.942599 4.046286 0.000000 14 S 5.807179 3.220614 1.414630 0.000000 15 O 6.814228 3.290376 2.599505 1.413274 0.000000 16 C 5.301464 4.023074 2.695065 3.544820 4.519579 17 C 4.574673 1.080628 3.292204 2.807161 3.215798 18 H 5.930601 5.103873 3.184879 4.297603 5.318796 19 H 5.562735 1.795479 3.127139 2.807491 3.000454 16 17 18 19 16 C 0.000000 17 C 2.942659 0.000000 18 H 1.081312 4.023650 0.000000 19 H 2.714629 1.080703 3.739716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7824062 0.6309022 0.5592740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3973036894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106786451523E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166273 -0.000134660 -0.000074981 2 6 -0.000516200 -0.000067852 0.000266929 3 6 -0.000536383 0.000098727 0.000401371 4 6 -0.000334055 0.000135885 0.000344944 5 6 -0.000001621 0.000045590 0.000005018 6 6 0.000099782 -0.000091636 -0.000258236 7 1 -0.000066470 0.000024159 0.000059111 8 1 -0.000007699 -0.000020781 -0.000017429 9 1 -0.000063130 -0.000014090 0.000037251 10 1 0.000015487 0.000009593 -0.000005679 11 1 0.000038211 -0.000006567 -0.000044643 12 1 -0.000032627 0.000025737 0.000067044 13 8 0.001305273 0.000188034 -0.000795819 14 16 0.001659030 0.000120685 -0.001232391 15 8 0.000010699 -0.000802228 -0.000210230 16 6 -0.000798766 0.000187919 0.000658069 17 6 -0.000470057 0.000262741 0.000666819 18 1 -0.000087283 0.000006350 0.000076626 19 1 -0.000047918 0.000032398 0.000056227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659030 RMS 0.000427570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847146 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.84599 # 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 -3.089241 0.251122 -0.604884 2 6 0 -2.281241 1.192688 -0.080229 3 6 0 -1.036963 0.850979 0.627661 4 6 0 -0.695256 -0.589652 0.749889 5 6 0 -1.624250 -1.553552 0.136433 6 6 0 -2.751369 -1.161779 -0.489433 7 1 0 0.683398 1.655974 1.627114 8 1 0 -4.009251 0.505637 -1.127590 9 1 0 -2.515374 2.254853 -0.162308 10 1 0 -1.361163 -2.607058 0.228747 11 1 0 -3.444468 -1.878328 -0.928871 12 1 0 0.678419 -2.070070 1.457266 13 8 0 1.648241 1.198802 -0.746968 14 16 0 2.097657 -0.141626 -0.721317 15 8 0 3.233857 -0.783287 -0.179566 16 6 0 -0.248635 1.829072 1.107873 17 6 0 0.415294 -1.025356 1.373573 18 1 0 -0.472055 2.880701 0.992674 19 1 0 1.098371 -0.384799 1.912888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471769 0.000000 4 C 2.876365 2.526100 1.485638 0.000000 5 C 2.439795 2.832034 2.523486 1.472570 0.000000 6 C 1.457318 2.435567 2.870241 2.467965 1.347439 7 H 4.603067 3.452353 2.146291 2.777237 4.224740 8 H 1.088310 2.134250 3.469101 3.963225 3.395032 9 H 2.130759 1.090756 2.186462 3.498020 3.922665 10 H 3.442439 3.921745 3.496034 2.187453 1.089775 11 H 2.183050 3.391818 3.958281 3.469451 2.133904 12 H 4.882178 4.665734 3.487593 2.139860 2.704381 13 O 4.833427 3.985650 3.036594 3.306225 4.366354 14 S 5.203049 4.622352 3.553990 3.188343 4.072083 15 O 6.421251 5.859237 4.643527 4.042190 4.928931 16 C 3.673214 2.438864 1.344890 2.485527 3.778645 17 C 4.222020 3.782137 2.487180 1.346157 2.443204 18 H 4.039374 2.696973 2.138254 3.485988 4.660827 19 H 4.927440 4.228802 2.781835 2.147470 3.454626 6 7 8 9 10 6 C 0.000000 7 H 4.921090 0.000000 8 H 2.183984 5.561710 0.000000 9 H 3.440361 3.713870 2.494633 0.000000 10 H 2.130091 4.930426 4.305913 5.012316 0.000000 11 H 1.089465 6.005300 2.457999 4.305115 2.492245 12 H 4.046984 3.729916 5.940539 5.615006 2.440802 13 O 4.999523 2.603112 5.712492 4.335062 4.949051 14 S 4.960598 3.278204 6.154537 5.228351 4.352517 15 O 6.005181 3.964710 7.417727 6.502634 4.960551 16 C 4.214291 1.080861 4.570668 2.633012 4.657234 17 C 3.676568 2.706602 5.308140 4.659133 2.639736 18 H 4.871710 1.799317 4.759013 2.429161 5.611559 19 H 4.603840 2.102053 6.010423 4.932886 3.718074 11 12 13 14 15 11 H 0.000000 12 H 4.767454 0.000000 13 O 5.952941 4.060139 0.000000 14 S 5.811571 3.237183 1.413995 0.000000 15 O 6.808861 3.296254 2.600923 1.412860 0.000000 16 C 5.301555 4.023035 2.726869 3.568567 4.539787 17 C 4.574557 1.080586 3.311153 2.828407 3.227249 18 H 5.930930 5.103878 3.217265 4.321533 5.341605 19 H 5.562698 1.795574 3.144039 2.827850 3.016198 16 17 18 19 16 C 0.000000 17 C 2.942644 0.000000 18 H 1.081255 4.023650 0.000000 19 H 2.713614 1.080634 3.738520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721799 0.6274674 0.5571899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0349740482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000480 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108829583715E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.81D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160369 -0.000128853 -0.000060186 2 6 -0.000483708 -0.000066455 0.000244177 3 6 -0.000501135 0.000093341 0.000369056 4 6 -0.000307048 0.000129665 0.000312488 5 6 0.000005106 0.000044933 0.000001525 6 6 0.000091591 -0.000085814 -0.000230195 7 1 -0.000063360 0.000022959 0.000056182 8 1 -0.000008008 -0.000019883 -0.000014722 9 1 -0.000059040 -0.000013915 0.000033878 10 1 0.000015454 0.000009668 -0.000005829 11 1 0.000035579 -0.000005885 -0.000039651 12 1 -0.000028337 0.000024621 0.000058901 13 8 0.001238669 0.000180130 -0.000717690 14 16 0.001532317 0.000100227 -0.001131068 15 8 -0.000009184 -0.000747918 -0.000197820 16 6 -0.000747561 0.000175786 0.000602813 17 6 -0.000424985 0.000251049 0.000596948 18 1 -0.000081132 0.000006031 0.000068745 19 1 -0.000044850 0.000030312 0.000052449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532317 RMS 0.000395784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006094776 at pt 95 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.11524 # 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 -3.092092 0.248896 -0.605918 2 6 0 -2.289021 1.191800 -0.076222 3 6 0 -1.045040 0.852609 0.633664 4 6 0 -0.700025 -0.587509 0.755004 5 6 0 -1.624151 -1.552926 0.136386 6 6 0 -2.749909 -1.163263 -0.493119 7 1 0 0.671333 1.660186 1.637072 8 1 0 -4.011447 0.501646 -1.130658 9 1 0 -2.526797 2.253335 -0.155768 10 1 0 -1.358156 -2.605819 0.227454 11 1 0 -3.438899 -1.880859 -0.937228 12 1 0 0.673312 -2.065365 1.468185 13 8 0 1.663502 1.201005 -0.755628 14 16 0 2.106711 -0.140840 -0.728311 15 8 0 3.234211 -0.792814 -0.181723 16 6 0 -0.260896 1.831923 1.117757 17 6 0 0.408411 -1.021235 1.383300 18 1 0 -0.487822 2.883100 1.005817 19 1 0 1.090179 -0.378679 1.921775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876398 2.526219 1.485833 0.000000 5 C 2.439760 2.832097 2.523738 1.472660 0.000000 6 C 1.457397 2.435681 2.870533 2.468062 1.347384 7 H 4.602837 3.452312 2.145913 2.776832 4.224381 8 H 1.088324 2.134221 3.469234 3.963269 3.394974 9 H 2.130720 1.090744 2.186513 3.498142 3.922722 10 H 3.442447 3.921816 3.496251 2.187469 1.089784 11 H 2.183093 3.391870 3.958549 3.469559 2.133893 12 H 4.882210 4.665805 3.487654 2.139799 2.704556 13 O 4.852278 4.010501 3.063938 3.326718 4.380467 14 S 5.214828 4.639355 3.574277 3.205855 4.081792 15 O 6.425513 5.869916 4.656637 4.049422 4.927743 16 C 3.673241 2.438982 1.344724 2.485573 3.778724 17 C 4.221817 3.782045 2.487120 1.345921 2.443112 18 H 4.039671 2.697336 2.138196 3.486124 4.661060 19 H 4.926913 4.228166 2.781090 2.147043 3.454571 6 7 8 9 10 6 C 0.000000 7 H 4.920821 0.000000 8 H 2.184000 5.561563 0.000000 9 H 3.440455 3.714046 2.494597 0.000000 10 H 2.130063 4.929974 4.305899 5.012381 0.000000 11 H 1.089442 6.005000 2.457957 4.305133 2.492297 12 H 4.047091 3.729377 5.940581 5.615077 2.440977 13 O 5.013669 2.630638 5.730166 4.361862 4.958707 14 S 4.968644 3.301369 6.164944 5.246836 4.358315 15 O 6.003657 3.986673 7.421299 6.516818 4.954215 16 C 4.214410 1.080849 4.570738 2.633204 4.657271 17 C 3.676425 2.706204 5.307947 4.659075 2.639629 18 H 4.872053 1.799346 4.759389 2.429671 5.611734 19 H 4.603647 2.100823 6.009901 4.932160 3.718228 11 12 13 14 15 11 H 0.000000 12 H 4.767635 0.000000 13 O 5.963671 4.073695 0.000000 14 S 5.815936 3.253156 1.413411 0.000000 15 O 6.803311 3.301482 2.602270 1.412475 0.000000 16 C 5.301643 4.022984 2.758793 3.592399 4.560007 17 C 4.574451 1.080549 3.329958 2.849249 3.238305 18 H 5.931238 5.103853 3.249666 4.345460 5.364338 19 H 5.562643 1.795669 3.161106 2.848308 3.032010 16 17 18 19 16 C 0.000000 17 C 2.942617 0.000000 18 H 1.081202 4.023625 0.000000 19 H 2.712677 1.080574 3.737415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621863 0.6240596 0.5550921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6763107348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110723190966E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153956 -0.000123173 -0.000047969 2 6 -0.000452113 -0.000064762 0.000222433 3 6 -0.000467782 0.000088123 0.000339561 4 6 -0.000282291 0.000123223 0.000283528 5 6 0.000010500 0.000043947 -0.000000941 6 6 0.000083673 -0.000080359 -0.000204646 7 1 -0.000060423 0.000021704 0.000053306 8 1 -0.000008142 -0.000018994 -0.000012450 9 1 -0.000055050 -0.000013617 0.000030629 10 1 0.000015268 0.000009701 -0.000005864 11 1 0.000033013 -0.000005294 -0.000035135 12 1 -0.000024737 0.000023513 0.000052014 13 8 0.001175158 0.000171975 -0.000648756 14 16 0.001418152 0.000084266 -0.001041461 15 8 -0.000027529 -0.000696888 -0.000186213 16 6 -0.000700480 0.000163822 0.000554366 17 6 -0.000385613 0.000238933 0.000536641 18 1 -0.000075574 0.000005603 0.000062035 19 1 -0.000042074 0.000028279 0.000048921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418152 RMS 0.000367081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006376043 at pt 95 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.38449 # 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 -3.095034 0.246606 -0.606829 2 6 0 -2.296842 1.190868 -0.072289 3 6 0 -1.053175 0.854241 0.639606 4 6 0 -0.704754 -0.585311 0.760011 5 6 0 -1.623962 -1.552268 0.136301 6 6 0 -2.748474 -1.164766 -0.496648 7 1 0 0.658973 1.664501 1.647338 8 1 0 -4.013795 0.497550 -1.133504 9 1 0 -2.538266 2.251746 -0.149405 10 1 0 -1.354969 -2.604520 0.226070 11 1 0 -3.433376 -1.883429 -0.945277 12 1 0 0.668497 -2.060549 1.478606 13 8 0 1.679080 1.203302 -0.764073 14 16 0 2.115724 -0.140097 -0.735277 15 8 0 3.234368 -0.802420 -0.183882 16 6 0 -0.273256 1.834806 1.127570 17 6 0 0.401681 -1.017020 1.392751 18 1 0 -0.503639 2.885498 1.018648 19 1 0 1.081920 -0.372526 1.930743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876417 2.526317 1.486003 0.000000 5 C 2.439722 2.832150 2.523965 1.472740 0.000000 6 C 1.457468 2.435788 2.870802 2.468147 1.347335 7 H 4.602637 3.452287 2.145575 2.776464 4.224053 8 H 1.088339 2.134197 3.469354 3.963299 3.394917 9 H 2.130684 1.090732 2.186562 3.498242 3.922768 10 H 3.442451 3.921876 3.496444 2.187482 1.089793 11 H 2.183134 3.391920 3.958795 3.469654 2.133884 12 H 4.882229 4.665857 3.487703 2.139748 2.704718 13 O 4.871566 4.035675 3.091501 3.347333 4.394761 14 S 5.226667 4.656368 3.594570 3.223228 4.091348 15 O 6.429671 5.880470 4.669656 4.056446 4.926272 16 C 3.673276 2.439102 1.344578 2.485611 3.778796 17 C 4.221621 3.781949 2.487056 1.345708 2.443028 18 H 4.039957 2.697682 2.138145 3.486238 4.661268 19 H 4.926413 4.227573 2.780400 2.146648 3.454506 6 7 8 9 10 6 C 0.000000 7 H 4.920582 0.000000 8 H 2.184014 5.561440 0.000000 9 H 3.440541 3.714227 2.494562 0.000000 10 H 2.130040 4.929554 4.305884 5.012434 0.000000 11 H 1.089420 6.004730 2.457921 4.305149 2.492349 12 H 4.047190 3.728881 5.940609 5.615125 2.441140 13 O 5.028171 2.658614 5.748338 4.388970 4.968435 14 S 4.976677 3.324989 6.175450 5.265339 4.363861 15 O 6.001960 4.008955 7.424794 6.530882 4.947488 16 C 4.214526 1.080839 4.570815 2.633396 4.657298 17 C 3.676294 2.705839 5.307760 4.659009 2.639531 18 H 4.872375 1.799376 4.759752 2.430163 5.611884 19 H 4.603454 2.099686 6.009405 4.931488 3.718351 11 12 13 14 15 11 H 0.000000 12 H 4.767802 0.000000 13 O 5.974777 4.087005 0.000000 14 S 5.820294 3.268620 1.412873 0.000000 15 O 6.797582 3.306123 2.603549 1.412116 0.000000 16 C 5.301729 4.022924 2.790829 3.616306 4.580207 17 C 4.574353 1.080516 3.348652 2.869746 3.248991 18 H 5.931528 5.103806 3.282093 4.369387 5.386976 19 H 5.562573 1.795764 3.178344 2.868874 3.047865 16 17 18 19 16 C 0.000000 17 C 2.942579 0.000000 18 H 1.081153 4.023580 0.000000 19 H 2.711808 1.080524 3.736393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7524088 0.6206807 0.5529841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3214032274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112481218403E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146917 -0.000117555 -0.000038225 2 6 -0.000421690 -0.000062892 0.000202023 3 6 -0.000436370 0.000083000 0.000312819 4 6 -0.000259842 0.000116579 0.000258091 5 6 0.000014501 0.000042660 -0.000002250 6 6 0.000076317 -0.000075265 -0.000181723 7 1 -0.000057597 0.000020407 0.000050435 8 1 -0.000008091 -0.000018108 -0.000010594 9 1 -0.000051206 -0.000013233 0.000027570 10 1 0.000014921 0.000009680 -0.000005748 11 1 0.000030581 -0.000004769 -0.000031103 12 1 -0.000021728 0.000022411 0.000046199 13 8 0.001114362 0.000163732 -0.000587412 14 16 0.001315213 0.000072212 -0.000962343 15 8 -0.000044493 -0.000648828 -0.000175535 16 6 -0.000656664 0.000152032 0.000511236 17 6 -0.000351263 0.000226529 0.000484688 18 1 -0.000070470 0.000005111 0.000056221 19 1 -0.000039563 0.000026297 0.000045650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315213 RMS 0.000341075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006701344 at pt 95 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.65374 # 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 -3.098048 0.244258 -0.607637 2 6 0 -2.304679 1.189895 -0.068444 3 6 0 -1.061352 0.855867 0.645487 4 6 0 -0.709446 -0.583072 0.764925 5 6 0 -1.623695 -1.551584 0.136194 6 6 0 -2.747067 -1.166286 -0.500021 7 1 0 0.646350 1.668891 1.657883 8 1 0 -4.016261 0.493362 -1.136165 9 1 0 -2.549739 2.250092 -0.143245 10 1 0 -1.351632 -2.603169 0.224625 11 1 0 -3.427909 -1.886033 -0.953019 12 1 0 0.663933 -2.055645 1.488597 13 8 0 1.694947 1.205690 -0.772308 14 16 0 2.124700 -0.139381 -0.742230 15 8 0 3.234314 -0.812089 -0.186040 16 6 0 -0.285698 1.837705 1.137321 17 6 0 0.395082 -1.012732 1.401967 18 1 0 -0.519494 2.887882 1.031199 19 1 0 1.073596 -0.366356 1.939795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876425 2.526397 1.486153 0.000000 5 C 2.439683 2.832194 2.524170 1.472810 0.000000 6 C 1.457533 2.435888 2.871050 2.468223 1.347290 7 H 4.602464 3.452276 2.145273 2.776129 4.223754 8 H 1.088352 2.134175 3.469465 3.963317 3.394861 9 H 2.130651 1.090719 2.186609 3.498324 3.922804 10 H 3.442451 3.921928 3.496616 2.187492 1.089802 11 H 2.183171 3.391968 3.959019 3.469737 2.133877 12 H 4.882238 4.665893 3.487742 2.139706 2.704868 13 O 4.891244 4.061118 3.119246 3.368064 4.409231 14 S 5.238548 4.673366 3.614858 3.240487 4.100781 15 O 6.433694 5.890858 4.682549 4.063253 4.924524 16 C 3.673318 2.439223 1.344450 2.485639 3.778859 17 C 4.221433 3.781849 2.486992 1.345516 2.442950 18 H 4.040232 2.698010 2.138099 3.486331 4.661454 19 H 4.925939 4.227018 2.779760 2.146281 3.454434 6 7 8 9 10 6 C 0.000000 7 H 4.920371 0.000000 8 H 2.184025 5.561341 0.000000 9 H 3.440620 3.714410 2.494529 0.000000 10 H 2.130020 4.929164 4.305869 5.012478 0.000000 11 H 1.089399 6.004488 2.457890 4.305165 2.492399 12 H 4.047280 3.728422 5.940626 5.615155 2.441293 13 O 5.043004 2.686994 5.766949 4.416317 4.978245 14 S 4.984707 3.349016 6.186029 5.283819 4.369204 15 O 6.000080 4.031485 7.428175 6.544773 4.940397 16 C 4.214639 1.080831 4.570897 2.633590 4.657317 17 C 3.676172 2.705500 5.307579 4.658935 2.639439 18 H 4.872678 1.799407 4.760102 2.430636 5.612011 19 H 4.603265 2.098629 6.008934 4.930863 3.718450 11 12 13 14 15 11 H 0.000000 12 H 4.767958 0.000000 13 O 5.986239 4.100120 0.000000 14 S 5.824662 3.283671 1.412377 0.000000 15 O 6.791673 3.310242 2.604764 1.411782 0.000000 16 C 5.301814 4.022856 2.822955 3.640275 4.600346 17 C 4.574262 1.080487 3.367271 2.889965 3.259335 18 H 5.931801 5.103741 3.314536 4.393305 5.409485 19 H 5.562493 1.795856 3.195764 2.889566 3.063749 16 17 18 19 16 C 0.000000 17 C 2.942532 0.000000 18 H 1.081108 4.023520 0.000000 19 H 2.711002 1.080482 3.735445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7428286 0.6173323 0.5508696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9703123553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114115721130E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139257 -0.000111946 -0.000030737 2 6 -0.000392591 -0.000060948 0.000183088 3 6 -0.000406857 0.000077893 0.000288638 4 6 -0.000239665 0.000109761 0.000236014 5 6 0.000017159 0.000041107 -0.000002418 6 6 0.000069676 -0.000070520 -0.000161379 7 1 -0.000054835 0.000019089 0.000047537 8 1 -0.000007865 -0.000017222 -0.000009108 9 1 -0.000047535 -0.000012794 0.000024742 10 1 0.000014425 0.000009597 -0.000005479 11 1 0.000028329 -0.000004289 -0.000027539 12 1 -0.000019234 0.000021306 0.000041305 13 8 0.001055972 0.000155586 -0.000532247 14 16 0.001222284 0.000063447 -0.000892510 15 8 -0.000060224 -0.000603424 -0.000165888 16 6 -0.000615422 0.000140481 0.000472213 17 6 -0.000321356 0.000213919 0.000440040 18 1 -0.000065718 0.000004588 0.000051089 19 1 -0.000037286 0.000024370 0.000042639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222284 RMS 0.000317419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007081439 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.92299 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101111 0.241858 -0.608366 2 6 0 -2.312510 1.188881 -0.064695 3 6 0 -1.069557 0.857480 0.651308 4 6 0 -0.714105 -0.580805 0.769764 5 6 0 -1.623367 -1.550882 0.136088 6 6 0 -2.745686 -1.167820 -0.503243 7 1 0 0.633505 1.673329 1.668662 8 1 0 -4.018812 0.489096 -1.138684 9 1 0 -2.561182 2.248377 -0.137302 10 1 0 -1.348180 -2.601776 0.223158 11 1 0 -3.422499 -1.888664 -0.960466 12 1 0 0.659577 -2.050676 1.498231 13 8 0 1.711076 1.208166 -0.780329 14 16 0 2.133643 -0.138675 -0.749191 15 8 0 3.234037 -0.821806 -0.188200 16 6 0 -0.298202 1.840604 1.147006 17 6 0 0.388591 -1.008394 1.410992 18 1 0 -0.535363 2.890242 1.043486 19 1 0 1.065205 -0.360188 1.948937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472216 0.000000 4 C 2.876424 2.526462 1.486284 0.000000 5 C 2.439642 2.832231 2.524354 1.472872 0.000000 6 C 1.457591 2.435982 2.871278 2.468290 1.347249 7 H 4.602316 3.452277 2.145002 2.775822 4.223480 8 H 1.088366 2.134155 3.469566 3.963326 3.394807 9 H 2.130620 1.090707 2.186653 3.498390 3.922832 10 H 3.442449 3.921973 3.496769 2.187499 1.089811 11 H 2.183206 3.392015 3.959225 3.469812 2.133871 12 H 4.882237 4.665916 3.487772 2.139670 2.705007 13 O 4.911260 4.086777 3.147140 3.388910 4.423876 14 S 5.250456 4.690332 3.635135 3.257663 4.110129 15 O 6.437548 5.901042 4.695284 4.069841 4.922508 16 C 3.673367 2.439344 1.344336 2.485661 3.778915 17 C 4.221250 3.781748 2.486925 1.345341 2.442877 18 H 4.040497 2.698323 2.138057 3.486408 4.661620 19 H 4.925489 4.226498 2.779165 2.145941 3.454358 6 7 8 9 10 6 C 0.000000 7 H 4.920186 0.000000 8 H 2.184035 5.561263 0.000000 9 H 3.440692 3.714594 2.494498 0.000000 10 H 2.130003 4.928800 4.305855 5.012514 0.000000 11 H 1.089378 6.004271 2.457864 4.305180 2.492448 12 H 4.047364 3.727994 5.940631 5.615169 2.441436 13 O 5.058144 2.715713 5.785940 4.443840 4.988156 14 S 4.992743 3.373394 6.196653 5.302246 4.374405 15 O 5.998006 4.054183 7.431400 6.558444 4.932973 16 C 4.214751 1.080825 4.570984 2.633782 4.657327 17 C 3.676058 2.705183 5.307403 4.658856 2.639353 18 H 4.872963 1.799437 4.760440 2.431089 5.612118 19 H 4.603080 2.097644 6.008487 4.930283 3.718529 11 12 13 14 15 11 H 0.000000 12 H 4.768101 0.000000 13 O 5.998034 4.113094 0.000000 14 S 5.829049 3.298412 1.411919 0.000000 15 O 6.785577 3.313913 2.605919 1.411469 0.000000 16 C 5.301898 4.022781 2.855136 3.664285 4.620381 17 C 4.574177 1.080461 3.385852 2.909984 3.269372 18 H 5.932059 5.103660 3.346964 4.417196 5.431825 19 H 5.562406 1.795946 3.213375 2.910416 3.079656 16 17 18 19 16 C 0.000000 17 C 2.942476 0.000000 18 H 1.081065 4.023446 0.000000 19 H 2.710250 1.080446 3.734562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334255 0.6140154 0.5487516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6230658451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115637100216E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131055 -0.000106351 -0.000025188 2 6 -0.000364891 -0.000058990 0.000165648 3 6 -0.000379149 0.000072766 0.000266731 4 6 -0.000221624 0.000102789 0.000217012 5 6 0.000018600 0.000039307 -0.000001564 6 6 0.000063784 -0.000066092 -0.000143459 7 1 -0.000052098 0.000017768 0.000044597 8 1 -0.000007484 -0.000016333 -0.000007944 9 1 -0.000044048 -0.000012327 0.000022155 10 1 0.000013799 0.000009445 -0.000005066 11 1 0.000026271 -0.000003839 -0.000024404 12 1 -0.000017186 0.000020193 0.000037204 13 8 0.000999769 0.000147643 -0.000482077 14 16 0.001138234 0.000057492 -0.000830834 15 8 -0.000074816 -0.000560434 -0.000157329 16 6 -0.000576228 0.000129234 0.000436335 17 6 -0.000295414 0.000201169 0.000401803 18 1 -0.000061236 0.000004061 0.000046479 19 1 -0.000035229 0.000022501 0.000039902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138234 RMS 0.000295809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007535304 at pt 95 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.19225 # 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 -3.104201 0.239413 -0.609037 2 6 0 -2.320316 1.187828 -0.061048 3 6 0 -1.077778 0.859069 0.657075 4 6 0 -0.718742 -0.578524 0.774555 5 6 0 -1.622995 -1.550167 0.136002 6 6 0 -2.744330 -1.169369 -0.506323 7 1 0 0.620482 1.677788 1.679624 8 1 0 -4.021412 0.484764 -1.141104 9 1 0 -2.572567 2.246606 -0.131582 10 1 0 -1.344648 -2.600350 0.221712 11 1 0 -3.417147 -1.891315 -0.967640 12 1 0 0.655381 -2.045668 1.507587 13 8 0 1.727444 1.210731 -0.788130 14 16 0 2.142562 -0.137962 -0.756181 15 8 0 3.233524 -0.831558 -0.190365 16 6 0 -0.310741 1.843489 1.156617 17 6 0 0.382177 -1.004028 1.419875 18 1 0 -0.551216 2.892566 1.055509 19 1 0 1.056738 -0.354040 1.958189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472306 0.000000 4 C 2.876415 2.526514 1.486399 0.000000 5 C 2.439601 2.832262 2.524520 1.472927 0.000000 6 C 1.457643 2.436070 2.871490 2.468351 1.347213 7 H 4.602191 3.452288 2.144759 2.775538 4.223227 8 H 1.088379 2.134138 3.469659 3.963327 3.394754 9 H 2.130592 1.090695 2.186694 3.498444 3.922853 10 H 3.442445 3.922012 3.496905 2.187505 1.089820 11 H 2.183239 3.392060 3.959414 3.469878 2.133867 12 H 4.882228 4.665929 3.487794 2.139641 2.705136 13 O 4.931564 4.112607 3.175146 3.409874 4.438695 14 S 5.262375 4.707251 3.655400 3.274799 4.119433 15 O 6.441197 5.910988 4.707833 4.076212 4.920232 16 C 3.673420 2.439465 1.344235 2.485675 3.778964 17 C 4.221074 3.781645 2.486858 1.345182 2.442808 18 H 4.040751 2.698619 2.138019 3.486468 4.661768 19 H 4.925064 4.226012 2.778613 2.145626 3.454280 6 7 8 9 10 6 C 0.000000 7 H 4.920023 0.000000 8 H 2.184042 5.561204 0.000000 9 H 3.440758 3.714779 2.494469 0.000000 10 H 2.129989 4.928459 4.305840 5.012543 0.000000 11 H 1.089358 6.004077 2.457840 4.305194 2.492497 12 H 4.047440 3.727591 5.940627 5.615170 2.441570 13 O 5.073564 2.744688 5.805253 4.471485 4.998186 14 S 5.000794 3.398061 6.207296 5.320595 4.379527 15 O 5.995722 4.076967 7.434427 6.571852 4.925250 16 C 4.214859 1.080819 4.571075 2.633973 4.657329 17 C 3.675952 2.704883 5.307232 4.658772 2.639274 18 H 4.873231 1.799467 4.760765 2.431524 5.612208 19 H 4.602901 2.096722 6.008063 4.929742 3.718590 11 12 13 14 15 11 H 0.000000 12 H 4.768234 0.000000 13 O 6.010135 4.125987 0.000000 14 S 5.833466 3.312958 1.411494 0.000000 15 O 6.779282 3.317216 2.607018 1.411177 0.000000 16 C 5.301979 4.022700 2.887321 3.688311 4.640264 17 C 4.574098 1.080438 3.404436 2.929888 3.279146 18 H 5.932302 5.103568 3.379329 4.441032 5.453949 19 H 5.562314 1.796032 3.231195 2.931468 3.095594 16 17 18 19 16 C 0.000000 17 C 2.942413 0.000000 18 H 1.081024 4.023361 0.000000 19 H 2.709549 1.080416 3.733738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241787 0.6107307 0.5466334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2796577309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117054369939E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122447 -0.000100765 -0.000021243 2 6 -0.000338623 -0.000057078 0.000149669 3 6 -0.000353125 0.000067594 0.000246764 4 6 -0.000205543 0.000095675 0.000200778 5 6 0.000018992 0.000037289 0.000000127 6 6 0.000058609 -0.000061974 -0.000127726 7 1 -0.000049357 0.000016458 0.000041618 8 1 -0.000006977 -0.000015445 -0.000007047 9 1 -0.000040752 -0.000011846 0.000019806 10 1 0.000013068 0.000009225 -0.000004544 11 1 0.000024412 -0.000003406 -0.000021657 12 1 -0.000015536 0.000019069 0.000033793 13 8 0.000945595 0.000140043 -0.000435947 14 16 0.001062156 0.000053844 -0.000776248 15 8 -0.000088401 -0.000519641 -0.000149915 16 6 -0.000538690 0.000118375 0.000402863 17 6 -0.000273033 0.000188344 0.000369212 18 1 -0.000056972 0.000003556 0.000042269 19 1 -0.000033374 0.000020684 0.000037427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062156 RMS 0.000275992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008067394 at pt 95 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.46150 # 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 -3.107297 0.236927 -0.609674 2 6 0 -2.328081 1.186736 -0.057506 3 6 0 -1.086003 0.860627 0.662789 4 6 0 -0.723368 -0.576243 0.779324 5 6 0 -1.622597 -1.549450 0.135961 6 6 0 -2.742994 -1.170931 -0.509272 7 1 0 0.607333 1.682245 1.690705 8 1 0 -4.024025 0.480378 -1.143468 9 1 0 -2.583868 2.244781 -0.126086 10 1 0 -1.341072 -2.598903 0.220325 11 1 0 -3.411845 -1.893981 -0.974564 12 1 0 0.651292 -2.040644 1.516748 13 8 0 1.744025 1.213385 -0.795696 14 16 0 2.151467 -0.137222 -0.763223 15 8 0 3.232761 -0.841333 -0.192542 16 6 0 -0.323287 1.846345 1.166133 17 6 0 0.375808 -0.999657 1.428673 18 1 0 -0.567016 2.894844 1.067254 19 1 0 1.048181 -0.347935 1.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876400 2.526555 1.486500 0.000000 5 C 2.439559 2.832288 2.524669 1.472977 0.000000 6 C 1.457691 2.436153 2.871685 2.468405 1.347179 7 H 4.602083 3.452307 2.144541 2.775274 4.222993 8 H 1.088391 2.134123 3.469744 3.963321 3.394702 9 H 2.130566 1.090683 2.186734 3.498486 3.922869 10 H 3.442439 3.922046 3.497025 2.187508 1.089828 11 H 2.183269 3.392103 3.959587 3.469937 2.133864 12 H 4.882212 4.665932 3.487810 2.139616 2.705256 13 O 4.952110 4.138560 3.203228 3.430960 4.453693 14 S 5.274293 4.724114 3.675653 3.291940 4.128738 15 O 6.444609 5.920664 4.720168 4.082371 4.917707 16 C 3.673476 2.439584 1.344146 2.485682 3.779005 17 C 4.220903 3.781542 2.486791 1.345036 2.442744 18 H 4.040995 2.698901 2.137984 3.486516 4.661899 19 H 4.924661 4.225556 2.778100 2.145333 3.454201 6 7 8 9 10 6 C 0.000000 7 H 4.919878 0.000000 8 H 2.184049 5.561160 0.000000 9 H 3.440820 3.714962 2.494441 0.000000 10 H 2.129977 4.928136 4.305827 5.012566 0.000000 11 H 1.089339 6.003902 2.457819 4.305207 2.492544 12 H 4.047509 3.727210 5.940614 5.615161 2.441695 13 O 5.089237 2.773822 5.824830 4.499201 5.008359 14 S 5.008871 3.422948 6.217936 5.338846 4.384640 15 O 5.993213 4.099748 7.437213 6.584959 4.917262 16 C 4.214963 1.080814 4.571169 2.634162 4.657324 17 C 3.675853 2.704600 5.307066 4.658684 2.639199 18 H 4.873483 1.799495 4.761077 2.431941 5.612281 19 H 4.602728 2.095861 6.007660 4.929238 3.718638 11 12 13 14 15 11 H 0.000000 12 H 4.768356 0.000000 13 O 6.022517 4.138861 0.000000 14 S 5.837920 3.327433 1.411101 0.000000 15 O 6.772771 3.320242 2.608064 1.410902 0.000000 16 C 5.302057 4.022613 2.919450 3.712326 4.659945 17 C 4.574022 1.080418 3.423067 2.949774 3.288706 18 H 5.932530 5.103465 3.411568 4.464776 5.475802 19 H 5.562219 1.796116 3.249246 2.952780 3.111583 16 17 18 19 16 C 0.000000 17 C 2.942344 0.000000 18 H 1.080986 4.023267 0.000000 19 H 2.708893 1.080390 3.732969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150670 0.6074783 0.5445173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9400540191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375434822E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.59D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113617 -0.000095227 -0.000018546 2 6 -0.000313771 -0.000055238 0.000135051 3 6 -0.000328661 0.000062384 0.000228429 4 6 -0.000191230 0.000088431 0.000186960 5 6 0.000018519 0.000035086 0.000002439 6 6 0.000054076 -0.000058152 -0.000113932 7 1 -0.000046600 0.000015177 0.000038616 8 1 -0.000006381 -0.000014562 -0.000006356 9 1 -0.000037646 -0.000011365 0.000017683 10 1 0.000012260 0.000008939 -0.000003937 11 1 0.000022738 -0.000002988 -0.000019250 12 1 -0.000014232 0.000017929 0.000030983 13 8 0.000893405 0.000132885 -0.000393127 14 16 0.000993215 0.000052096 -0.000727800 15 8 -0.000101051 -0.000480895 -0.000143660 16 6 -0.000502547 0.000107980 0.000371266 17 6 -0.000253868 0.000175505 0.000341581 18 1 -0.000052886 0.000003090 0.000038372 19 1 -0.000031723 0.000018925 0.000035230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993215 RMS 0.000257766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008690594 at pt 95 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.73076 # 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 -3.110380 0.234406 -0.610297 2 6 0 -2.335788 1.185604 -0.054070 3 6 0 -1.094221 0.862145 0.668451 4 6 0 -0.727998 -0.573978 0.784098 5 6 0 -1.622190 -1.548738 0.135983 6 6 0 -2.741674 -1.172506 -0.512102 7 1 0 0.594111 1.686677 1.701838 8 1 0 -4.026623 0.475950 -1.145810 9 1 0 -2.595065 2.242905 -0.120812 10 1 0 -1.337487 -2.597447 0.219036 11 1 0 -3.406588 -1.896657 -0.981265 12 1 0 0.647250 -2.035633 1.525800 13 8 0 1.760796 1.216134 -0.803006 14 16 0 2.160368 -0.136436 -0.770342 15 8 0 3.231736 -0.851119 -0.194741 16 6 0 -0.335806 1.849159 1.175527 17 6 0 0.369447 -0.995305 1.437443 18 1 0 -0.582718 2.897066 1.078694 19 1 0 1.039510 -0.341896 1.977137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468632 1.472465 0.000000 4 C 2.876380 2.526588 1.486588 0.000000 5 C 2.439518 2.832309 2.524803 1.473020 0.000000 6 C 1.457734 2.436231 2.871865 2.468453 1.347149 7 H 4.601990 3.452332 2.144343 2.775028 4.222772 8 H 1.088402 2.134110 3.469823 3.963309 3.394651 9 H 2.130542 1.090671 2.186771 3.498518 3.922880 10 H 3.442431 3.922075 3.497131 2.187510 1.089836 11 H 2.183297 3.392144 3.959746 3.469990 2.133862 12 H 4.882189 4.665927 3.487820 2.139594 2.705368 13 O 4.972854 4.164593 3.231350 3.452173 4.468871 14 S 5.286201 4.740914 3.695896 3.309137 4.138087 15 O 6.447751 5.930039 4.732260 4.088328 4.914941 16 C 3.673534 2.439702 1.344067 2.485684 3.779039 17 C 4.220737 3.781439 2.486724 1.344902 2.442684 18 H 4.041227 2.699168 2.137951 3.486551 4.662014 19 H 4.924279 4.225127 2.777622 2.145062 3.454123 6 7 8 9 10 6 C 0.000000 7 H 4.919748 0.000000 8 H 2.184053 5.561128 0.000000 9 H 3.440877 3.715143 2.494415 0.000000 10 H 2.129967 4.927828 4.305813 5.012584 0.000000 11 H 1.089321 6.003742 2.457801 4.305220 2.492591 12 H 4.047572 3.726849 5.940593 5.615142 2.441812 13 O 5.105141 2.803001 5.844622 4.526939 5.018698 14 S 5.016986 3.447982 6.228551 5.356986 4.389810 15 O 5.990462 4.122437 7.439719 6.597732 4.909040 16 C 4.215063 1.080809 4.571262 2.634347 4.657311 17 C 3.675759 2.704331 5.306903 4.658594 2.639128 18 H 4.873719 1.799521 4.761376 2.432341 5.612339 19 H 4.602562 2.095060 6.007277 4.928765 3.718675 11 12 13 14 15 11 H 0.000000 12 H 4.768469 0.000000 13 O 6.035156 4.151784 0.000000 14 S 5.842420 3.341967 1.410735 0.000000 15 O 6.766027 3.323087 2.609059 1.410644 0.000000 16 C 5.302131 4.022524 2.951450 3.736293 4.679369 17 C 4.573951 1.080400 3.441792 2.969743 3.298108 18 H 5.932744 5.103356 3.443601 4.488385 5.497326 19 H 5.562123 1.796196 3.267554 2.974421 3.127654 16 17 18 19 16 C 0.000000 17 C 2.942271 0.000000 18 H 1.080949 4.023167 0.000000 19 H 2.708282 1.080369 3.732251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7060697 0.6042585 0.5424058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6041979247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607355709E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104743 -0.000089777 -0.000016795 2 6 -0.000290327 -0.000053490 0.000121707 3 6 -0.000305659 0.000057128 0.000211468 4 6 -0.000178480 0.000081107 0.000175213 5 6 0.000017367 0.000032718 0.000005177 6 6 0.000050093 -0.000054623 -0.000101833 7 1 -0.000043821 0.000013943 0.000035610 8 1 -0.000005729 -0.000013689 -0.000005825 9 1 -0.000034723 -0.000010890 0.000015771 10 1 0.000011404 0.000008598 -0.000003278 11 1 0.000021233 -0.000002582 -0.000017134 12 1 -0.000013239 0.000016774 0.000028695 13 8 0.000843206 0.000126225 -0.000353103 14 16 0.000930761 0.000051920 -0.000684621 15 8 -0.000112859 -0.000444098 -0.000138567 16 6 -0.000467627 0.000098116 0.000341166 17 6 -0.000237634 0.000162722 0.000318325 18 1 -0.000048960 0.000002674 0.000034730 19 1 -0.000030263 0.000017224 0.000033292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930761 RMS 0.000240975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009413105 at pt 95 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.00001 # 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 -3.113432 0.231854 -0.610921 2 6 0 -2.343425 1.184432 -0.050742 3 6 0 -1.102420 0.863612 0.674062 4 6 0 -0.732646 -0.571745 0.788905 5 6 0 -1.621791 -1.548042 0.136088 6 6 0 -2.740368 -1.174095 -0.514822 7 1 0 0.580874 1.691064 1.712948 8 1 0 -4.029177 0.471492 -1.148163 9 1 0 -2.606138 2.240978 -0.115757 10 1 0 -1.333926 -2.595995 0.217876 11 1 0 -3.401370 -1.899338 -0.987768 12 1 0 0.643193 -2.030662 1.534836 13 8 0 1.777736 1.218983 -0.810037 14 16 0 2.169278 -0.135583 -0.777561 15 8 0 3.230435 -0.860908 -0.196974 16 6 0 -0.348260 1.851918 1.184767 17 6 0 0.363053 -0.990998 1.446249 18 1 0 -0.598274 2.899224 1.089792 19 1 0 1.030696 -0.335947 1.986916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468697 1.472534 0.000000 4 C 2.876356 2.526613 1.486665 0.000000 5 C 2.439476 2.832326 2.524924 1.473060 0.000000 6 C 1.457774 2.436305 2.872032 2.468497 1.347121 7 H 4.601908 3.452362 2.144164 2.774796 4.222562 8 H 1.088414 2.134098 3.469894 3.963293 3.394602 9 H 2.130520 1.090659 2.186806 3.498543 3.922887 10 H 3.442423 3.922100 3.497225 2.187510 1.089844 11 H 2.183324 3.392182 3.959892 3.470038 2.133861 12 H 4.882160 4.665916 3.487825 2.139576 2.705471 13 O 4.993755 4.190667 3.259468 3.473519 4.484235 14 S 5.298094 4.757645 3.716128 3.326442 4.147530 15 O 6.450591 5.939083 4.744081 4.094091 4.911943 16 C 3.673592 2.439816 1.343997 2.485680 3.779066 17 C 4.220576 3.781335 2.486657 1.344779 2.442627 18 H 4.041448 2.699422 2.137921 3.486576 4.662114 19 H 4.923916 4.224724 2.777177 2.144809 3.454045 6 7 8 9 10 6 C 0.000000 7 H 4.919628 0.000000 8 H 2.184057 5.561104 0.000000 9 H 3.440929 3.715322 2.494390 0.000000 10 H 2.129959 4.927532 4.305800 5.012598 0.000000 11 H 1.089302 6.003592 2.457784 4.305231 2.492636 12 H 4.047628 3.726507 5.940564 5.615116 2.441922 13 O 5.121253 2.832101 5.864581 4.554652 5.029224 14 S 5.025153 3.473083 6.239129 5.375001 4.395106 15 O 5.987453 4.144941 7.441909 6.610135 4.900613 16 C 4.215156 1.080805 4.571355 2.634530 4.657290 17 C 3.675669 2.704077 5.306744 4.658501 2.639062 18 H 4.873938 1.799546 4.761661 2.432725 5.612383 19 H 4.602402 2.094319 6.006912 4.928320 3.718703 11 12 13 14 15 11 H 0.000000 12 H 4.768571 0.000000 13 O 6.048029 4.164830 0.000000 14 S 5.846977 3.356701 1.410394 0.000000 15 O 6.759033 3.325855 2.610005 1.410401 0.000000 16 C 5.302199 4.022432 2.983238 3.760172 4.698478 17 C 4.573883 1.080383 3.460661 2.989903 3.307414 18 H 5.932941 5.103242 3.475339 4.511807 5.518457 19 H 5.562027 1.796272 3.286156 2.996472 3.143852 16 17 18 19 16 C 0.000000 17 C 2.942195 0.000000 18 H 1.080914 4.023063 0.000000 19 H 2.707714 1.080351 3.731582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6971675 0.6010713 0.5403008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2720226448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756588510E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096009 -0.000084473 -0.000015700 2 6 -0.000268268 -0.000051843 0.000109528 3 6 -0.000284026 0.000051857 0.000195646 4 6 -0.000167111 0.000073723 0.000165251 5 6 0.000015695 0.000030226 0.000008163 6 6 0.000046565 -0.000051380 -0.000091194 7 1 -0.000041031 0.000012764 0.000032634 8 1 -0.000005049 -0.000012836 -0.000005409 9 1 -0.000031982 -0.000010425 0.000014051 10 1 0.000010526 0.000008209 -0.000002602 11 1 0.000019883 -0.000002189 -0.000015274 12 1 -0.000012520 0.000015604 0.000026867 13 8 0.000795093 0.000120114 -0.000315545 14 16 0.000874231 0.000052993 -0.000645948 15 8 -0.000123910 -0.000409165 -0.000134623 16 6 -0.000433853 0.000088842 0.000312351 17 6 -0.000224061 0.000150077 0.000298898 18 1 -0.000045177 0.000002321 0.000031296 19 1 -0.000028997 0.000015581 0.000031608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874231 RMS 0.000225504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010247643 at pt 95 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.26926 # 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 -3.116437 0.229274 -0.611561 2 6 0 -2.350975 1.183216 -0.047522 3 6 0 -1.110584 0.865020 0.679615 4 6 0 -0.737326 -0.569560 0.793772 5 6 0 -1.621417 -1.547371 0.136294 6 6 0 -2.739072 -1.175698 -0.517442 7 1 0 0.567683 1.695388 1.723956 8 1 0 -4.031665 0.467012 -1.150547 9 1 0 -2.617068 2.239003 -0.110916 10 1 0 -1.330418 -2.594560 0.216875 11 1 0 -3.396185 -1.902020 -0.994096 12 1 0 0.639054 -2.025762 1.543950 13 8 0 1.794824 1.221940 -0.816759 14 16 0 2.178208 -0.134642 -0.784902 15 8 0 3.228843 -0.870690 -0.199257 16 6 0 -0.360607 1.854613 1.193812 17 6 0 0.356582 -0.986762 1.455156 18 1 0 -0.613627 2.901310 1.100497 19 1 0 1.021705 -0.330116 1.996963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468756 1.472598 0.000000 4 C 2.876329 2.526631 1.486732 0.000000 5 C 2.439435 2.832340 2.525031 1.473095 0.000000 6 C 1.457810 2.436375 2.872186 2.468537 1.347095 7 H 4.601834 3.452394 2.144001 2.774578 4.222360 8 H 1.088424 2.134088 3.469959 3.963272 3.394554 9 H 2.130499 1.090647 2.186838 3.498559 3.922890 10 H 3.442414 3.922121 3.497306 2.187508 1.089852 11 H 2.183348 3.392219 3.960025 3.470080 2.133860 12 H 4.882124 4.665897 3.487826 2.139559 2.705566 13 O 5.014776 4.216737 3.287540 3.495006 4.499789 14 S 5.309967 4.774304 3.736347 3.343906 4.157109 15 O 6.453100 5.947766 4.755600 4.099668 4.908718 16 C 3.673649 2.439928 1.343934 2.485671 3.779085 17 C 4.220418 3.781232 2.486592 1.344664 2.442573 18 H 4.041656 2.699662 2.137893 3.486592 4.662199 19 H 4.923570 4.224342 2.776763 2.144573 3.453968 6 7 8 9 10 6 C 0.000000 7 H 4.919516 0.000000 8 H 2.184059 5.561086 0.000000 9 H 3.440978 3.715497 2.494367 0.000000 10 H 2.129953 4.927244 4.305787 5.012609 0.000000 11 H 1.089284 6.003450 2.457768 4.305241 2.492681 12 H 4.047677 3.726185 5.940526 5.615081 2.442024 13 O 5.137555 2.860989 5.884667 4.582294 5.039961 14 S 5.033387 3.498166 6.249656 5.392877 4.400592 15 O 5.984170 4.167166 7.443747 6.622135 4.892009 16 C 4.215243 1.080800 4.571446 2.634708 4.657261 17 C 3.675584 2.703839 5.306587 4.658405 2.639000 18 H 4.874141 1.799567 4.761932 2.433095 5.612412 19 H 4.602249 2.093642 6.006562 4.927900 3.718723 11 12 13 14 15 11 H 0.000000 12 H 4.768663 0.000000 13 O 6.061118 4.178076 0.000000 14 S 5.851603 3.371777 1.410075 0.000000 15 O 6.751771 3.328658 2.610904 1.410171 0.000000 16 C 5.302261 4.022341 3.014723 3.783917 4.717210 17 C 4.573817 1.080368 3.479728 3.010364 3.316691 18 H 5.933123 5.103127 3.506678 4.534984 5.539126 19 H 5.561931 1.796346 3.305090 3.019020 3.160231 16 17 18 19 16 C 0.000000 17 C 2.942120 0.000000 18 H 1.080880 4.022959 0.000000 19 H 2.707190 1.080337 3.730962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883424 0.5979169 0.5382041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9434624254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829182490E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087563 -0.000079367 -0.000015055 2 6 -0.000247576 -0.000050295 0.000098437 3 6 -0.000263715 0.000046596 0.000180817 4 6 -0.000156946 0.000066325 0.000156817 5 6 0.000013661 0.000027638 0.000011242 6 6 0.000043413 -0.000048421 -0.000081815 7 1 -0.000038242 0.000011651 0.000029719 8 1 -0.000004373 -0.000012009 -0.000005069 9 1 -0.000029416 -0.000009970 0.000012504 10 1 0.000009644 0.000007781 -0.000001930 11 1 0.000018668 -0.000001812 -0.000013632 12 1 -0.000012042 0.000014421 0.000025433 13 8 0.000749198 0.000114564 -0.000280278 14 16 0.000823148 0.000055060 -0.000611106 15 8 -0.000134277 -0.000376054 -0.000131794 16 6 -0.000401211 0.000080197 0.000284689 17 6 -0.000212912 0.000137660 0.000282813 18 1 -0.000041539 0.000002036 0.000028050 19 1 -0.000027920 0.000013998 0.000030159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823148 RMS 0.000211270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011203018 at pt 95 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.53851 # 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 -3.119385 0.226669 -0.612227 2 6 0 -2.358426 1.181956 -0.044411 3 6 0 -1.118698 0.866358 0.685104 4 6 0 -0.742054 -0.567440 0.798724 5 6 0 -1.621083 -1.546737 0.136613 6 6 0 -2.737787 -1.177317 -0.519970 7 1 0 0.554603 1.699632 1.734780 8 1 0 -4.034069 0.462521 -1.152979 9 1 0 -2.627835 2.236979 -0.106287 10 1 0 -1.326991 -2.593157 0.216054 11 1 0 -3.391030 -1.904700 -1.000272 12 1 0 0.634763 -2.020964 1.553237 13 8 0 1.812039 1.225015 -0.823141 14 16 0 2.187170 -0.133589 -0.792385 15 8 0 3.226946 -0.880456 -0.201605 16 6 0 -0.372803 1.857230 1.202616 17 6 0 0.349989 -0.982625 1.464230 18 1 0 -0.628714 2.903320 1.110755 19 1 0 1.012497 -0.324432 2.007338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468809 1.472658 0.000000 4 C 2.876299 2.526643 1.486791 0.000000 5 C 2.439394 2.832351 2.525126 1.473128 0.000000 6 C 1.457843 2.436441 2.872327 2.468573 1.347072 7 H 4.601766 3.452427 2.143852 2.774372 4.222163 8 H 1.088433 2.134078 3.470018 3.963248 3.394506 9 H 2.130479 1.090634 2.186869 3.498569 3.922890 10 H 3.442404 3.922140 3.497376 2.187506 1.089860 11 H 2.183370 3.392254 3.960145 3.470119 2.133860 12 H 4.882081 4.665872 3.487823 2.139544 2.705653 13 O 5.035883 4.242765 3.315518 3.516636 4.515536 14 S 5.321820 4.790883 3.756545 3.361577 4.166870 15 O 6.455250 5.956059 4.766785 4.105070 4.905274 16 C 3.673703 2.440035 1.343877 2.485659 3.779095 17 C 4.220263 3.781128 2.486528 1.344558 2.442522 18 H 4.041852 2.699890 2.137867 3.486601 4.662269 19 H 4.923239 4.223980 2.776378 2.144353 3.453894 6 7 8 9 10 6 C 0.000000 7 H 4.919407 0.000000 8 H 2.184060 5.561071 0.000000 9 H 3.441024 3.715667 2.494346 0.000000 10 H 2.129948 4.926963 4.305775 5.012616 0.000000 11 H 1.089267 6.003311 2.457754 4.305251 2.492725 12 H 4.047719 3.725885 5.940480 5.615038 2.442119 13 O 5.154030 2.889527 5.904843 4.609819 5.050928 14 S 5.041704 3.523143 6.260127 5.410600 4.406330 15 O 5.980596 4.189016 7.445203 6.633698 4.883250 16 C 4.215321 1.080795 4.571533 2.634882 4.657223 17 C 3.675502 2.703622 5.306430 4.658306 2.638943 18 H 4.874326 1.799586 4.762188 2.433451 5.612427 19 H 4.602101 2.093034 6.006224 4.927500 3.718738 11 12 13 14 15 11 H 0.000000 12 H 4.768746 0.000000 13 O 6.074407 4.191602 0.000000 14 S 5.856310 3.387343 1.409778 0.000000 15 O 6.744224 3.331613 2.611758 1.409953 0.000000 16 C 5.302313 4.022252 3.045805 3.807473 4.735500 17 C 4.573753 1.080354 3.499047 3.031238 3.326008 18 H 5.933286 5.103012 3.537504 4.557846 5.559259 19 H 5.561835 1.796416 3.324405 3.042158 3.176850 16 17 18 19 16 C 0.000000 17 C 2.942049 0.000000 18 H 1.080848 4.022857 0.000000 19 H 2.706711 1.080325 3.730391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6795786 0.5947956 0.5361175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6184673377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122830928970E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079532 -0.000074506 -0.000014678 2 6 -0.000228234 -0.000048845 0.000088342 3 6 -0.000244662 0.000041380 0.000166860 4 6 -0.000147821 0.000058967 0.000149704 5 6 0.000011370 0.000024985 0.000014289 6 6 0.000040574 -0.000045748 -0.000073520 7 1 -0.000035478 0.000010612 0.000026901 8 1 -0.000003724 -0.000011215 -0.000004777 9 1 -0.000027026 -0.000009528 0.000011121 10 1 0.000008780 0.000007327 -0.000001286 11 1 0.000017572 -0.000001454 -0.000012180 12 1 -0.000011774 0.000013236 0.000024342 13 8 0.000705689 0.000109563 -0.000247242 14 16 0.000777068 0.000057887 -0.000579499 15 8 -0.000144024 -0.000344730 -0.000130031 16 6 -0.000369750 0.000072210 0.000258163 17 6 -0.000203961 0.000125557 0.000269602 18 1 -0.000038044 0.000001820 0.000024974 19 1 -0.000027022 0.000012480 0.000028915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777068 RMS 0.000198210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012292007 at pt 143 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.80776 # 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 -3.122263 0.224043 -0.612924 2 6 0 -2.365763 1.180650 -0.041412 3 6 0 -1.126745 0.867616 0.690519 4 6 0 -0.746843 -0.565403 0.803782 5 6 0 -1.620802 -1.546151 0.137058 6 6 0 -2.736513 -1.178953 -0.522411 7 1 0 0.541700 1.703779 1.745338 8 1 0 -4.036377 0.458029 -1.155468 9 1 0 -2.638419 2.234909 -0.101867 10 1 0 -1.323671 -2.591800 0.215431 11 1 0 -3.385903 -1.907373 -1.006312 12 1 0 0.630249 -2.016301 1.562791 13 8 0 1.829360 1.228218 -0.829154 14 16 0 2.196172 -0.132404 -0.800025 15 8 0 3.224731 -0.890195 -0.204036 16 6 0 -0.384799 1.859761 1.211131 17 6 0 0.343229 -0.978617 1.473533 18 1 0 -0.643470 2.905246 1.120503 19 1 0 1.003030 -0.318927 2.018098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468855 1.472712 0.000000 4 C 2.876265 2.526649 1.486842 0.000000 5 C 2.439353 2.832360 2.525209 1.473157 0.000000 6 C 1.457873 2.436503 2.872456 2.468606 1.347050 7 H 4.601700 3.452460 2.143716 2.774177 4.221969 8 H 1.088442 2.134070 3.470071 3.963219 3.394460 9 H 2.130462 1.090622 2.186898 3.498572 3.922886 10 H 3.442394 3.922155 3.497435 2.187503 1.089868 11 H 2.183390 3.392286 3.960252 3.470153 2.133860 12 H 4.882031 4.665839 3.487817 2.139529 2.705732 13 O 5.057044 4.268707 3.343351 3.538415 4.531479 14 S 5.333649 4.807375 3.776710 3.379500 4.176852 15 O 6.457016 5.963931 4.777601 4.110303 4.901614 16 C 3.673753 2.440138 1.343827 2.485645 3.779096 17 C 4.220110 3.781022 2.486465 1.344458 2.442474 18 H 4.042034 2.700105 2.137844 3.486604 4.662325 19 H 4.922920 4.223633 2.776020 2.144148 3.453822 6 7 8 9 10 6 C 0.000000 7 H 4.919300 0.000000 8 H 2.184060 5.561057 0.000000 9 H 3.441066 3.715833 2.494326 0.000000 10 H 2.129945 4.926685 4.305762 5.012619 0.000000 11 H 1.089249 6.003171 2.457741 4.305259 2.492769 12 H 4.047753 3.725609 5.940424 5.614985 2.442208 13 O 5.170663 2.917574 5.925078 4.637178 5.062144 14 S 5.050120 3.547917 6.270536 5.428155 4.412378 15 O 5.976719 4.210394 7.446249 6.644790 4.874359 16 C 4.215390 1.080790 4.571615 2.635052 4.657176 17 C 3.675423 2.703427 5.306274 4.658203 2.638889 18 H 4.874493 1.799602 4.762429 2.433795 5.612427 19 H 4.601957 2.092502 6.005897 4.927116 3.718749 11 12 13 14 15 11 H 0.000000 12 H 4.768819 0.000000 13 O 6.087880 4.205493 0.000000 14 S 5.861112 3.403540 1.409500 0.000000 15 O 6.736378 3.334837 2.612567 1.409746 0.000000 16 C 5.302356 4.022169 3.076379 3.830780 4.753279 17 C 4.573690 1.080341 3.518675 3.052629 3.335434 18 H 5.933429 5.102902 3.567699 4.580318 5.578777 19 H 5.561740 1.796483 3.344147 3.065974 3.193773 16 17 18 19 16 C 0.000000 17 C 2.941983 0.000000 18 H 1.080816 4.022760 0.000000 19 H 2.706279 1.080314 3.729870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6708629 0.5917082 0.5340428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2970180890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123767454249E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072009 -0.000069939 -0.000014451 2 6 -0.000210226 -0.000047484 0.000079191 3 6 -0.000226854 0.000036241 0.000153720 4 6 -0.000139612 0.000051696 0.000143715 5 6 0.000008959 0.000022315 0.000017224 6 6 0.000037986 -0.000043352 -0.000066156 7 1 -0.000032757 0.000009651 0.000024196 8 1 -0.000003114 -0.000010463 -0.000004523 9 1 -0.000024803 -0.000009094 0.000009881 10 1 0.000007945 0.000006856 -0.000000678 11 1 0.000016585 -0.000001118 -0.000010899 12 1 -0.000011684 0.000012057 0.000023526 13 8 0.000664729 0.000105066 -0.000216450 14 16 0.000735564 0.000061278 -0.000550598 15 8 -0.000153192 -0.000315172 -0.000129264 16 6 -0.000339546 0.000064894 0.000232812 17 6 -0.000196966 0.000113874 0.000258830 18 1 -0.000034705 0.000001668 0.000022066 19 1 -0.000026302 0.000011026 0.000027856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735564 RMS 0.000186275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013516947 at pt 143 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.07701 # 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 -3.125063 0.221397 -0.613657 2 6 0 -2.372970 1.179297 -0.038527 3 6 0 -1.134703 0.868786 0.695848 4 6 0 -0.751706 -0.563466 0.808967 5 6 0 -1.620588 -1.545622 0.137639 6 6 0 -2.735249 -1.180609 -0.524771 7 1 0 0.529041 1.707815 1.755548 8 1 0 -4.038577 0.453543 -1.158015 9 1 0 -2.648798 2.232792 -0.097654 10 1 0 -1.320480 -2.590503 0.215020 11 1 0 -3.380805 -1.910037 -1.012231 12 1 0 0.625441 -2.011808 1.572699 13 8 0 1.846768 1.231558 -0.834768 14 16 0 2.205223 -0.131065 -0.807832 15 8 0 3.222185 -0.899897 -0.206570 16 6 0 -0.396543 1.862195 1.219303 17 6 0 0.336256 -0.974765 1.483127 18 1 0 -0.657824 2.907085 1.129674 19 1 0 0.993262 -0.313631 2.029300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468896 1.472762 0.000000 4 C 2.876229 2.526651 1.486886 0.000000 5 C 2.439313 2.832366 2.525282 1.473183 0.000000 6 C 1.457902 2.436562 2.872573 2.468636 1.347030 7 H 4.601635 3.452492 2.143590 2.773994 4.221775 8 H 1.088450 2.134062 3.470118 3.963186 3.394415 9 H 2.130445 1.090610 2.186925 3.498568 3.922880 10 H 3.442384 3.922169 3.497483 2.187500 1.089875 11 H 2.183409 3.392317 3.960348 3.470184 2.133860 12 H 4.881972 4.665798 3.487808 2.139513 2.705804 13 O 5.078230 4.294522 3.370987 3.560342 4.547621 14 S 5.345455 4.823767 3.796823 3.397711 4.187089 15 O 6.458373 5.971352 4.788013 4.115374 4.897743 16 C 3.673798 2.440236 1.343781 2.485628 3.779088 17 C 4.219957 3.780915 2.486405 1.344366 2.442428 18 H 4.042201 2.700309 2.137822 3.486601 4.662365 19 H 4.922610 4.223300 2.775688 2.143956 3.453752 6 7 8 9 10 6 C 0.000000 7 H 4.919190 0.000000 8 H 2.184059 5.561041 0.000000 9 H 3.441105 3.715995 2.494309 0.000000 10 H 2.129944 4.926407 4.305750 5.012620 0.000000 11 H 1.089231 6.003028 2.457728 4.305266 2.492812 12 H 4.047779 3.725362 5.940356 5.614923 2.442292 13 O 5.187439 2.944989 5.945341 4.664324 5.073624 14 S 5.058649 3.572392 6.280878 5.445520 4.418783 15 O 5.972526 4.231205 7.446859 6.655377 4.865356 16 C 4.215447 1.080785 4.571691 2.635218 4.657119 17 C 3.675346 2.703260 5.306115 4.658094 2.638840 18 H 4.874641 1.799615 4.762655 2.434129 5.612412 19 H 4.601818 2.092052 6.005576 4.926744 3.718759 11 12 13 14 15 11 H 0.000000 12 H 4.768881 0.000000 13 O 6.101526 4.219830 0.000000 14 S 5.866023 3.420502 1.409240 0.000000 15 O 6.728220 3.338446 2.613332 1.409550 0.000000 16 C 5.302386 4.022094 3.106340 3.853770 4.770477 17 C 4.573629 1.080329 3.538664 3.074632 3.345036 18 H 5.933552 5.102798 3.597137 4.602316 5.597600 19 H 5.561644 1.796548 3.364367 3.090550 3.211062 16 17 18 19 16 C 0.000000 17 C 2.941927 0.000000 18 H 1.080785 4.022671 0.000000 19 H 2.705895 1.080306 3.729400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621857 0.5886561 0.5319819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9791405691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124644253792E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065051 -0.000065690 -0.000014291 2 6 -0.000193537 -0.000046208 0.000070923 3 6 -0.000210246 0.000031235 0.000141360 4 6 -0.000132144 0.000044580 0.000138703 5 6 0.000006498 0.000019652 0.000019975 6 6 0.000035626 -0.000041236 -0.000059607 7 1 -0.000030104 0.000008768 0.000021633 8 1 -0.000002557 -0.000009755 -0.000004287 9 1 -0.000022750 -0.000008674 0.000008778 10 1 0.000007150 0.000006375 -0.000000120 11 1 0.000015692 -0.000000808 -0.000009758 12 1 -0.000011745 0.000010897 0.000022944 13 8 0.000626455 0.000101000 -0.000187949 14 16 0.000698199 0.000065059 -0.000523930 15 8 -0.000161814 -0.000287361 -0.000129393 16 6 -0.000310708 0.000058233 0.000208698 17 6 -0.000191694 0.000102712 0.000250052 18 1 -0.000031529 0.000001576 0.000019326 19 1 -0.000025743 0.000009643 0.000026943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698199 RMS 0.000175413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014883027 at pt 143 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.34625 # 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 -3.127779 0.218734 -0.614427 2 6 0 -2.380033 1.177893 -0.035757 3 6 0 -1.142554 0.869858 0.701075 4 6 0 -0.756652 -0.561646 0.814293 5 6 0 -1.620452 -1.545163 0.138361 6 6 0 -2.733999 -1.182286 -0.527051 7 1 0 0.516692 1.711724 1.765334 8 1 0 -4.040664 0.449072 -1.160618 9 1 0 -2.658954 2.230629 -0.093647 10 1 0 -1.317439 -2.589279 0.214829 11 1 0 -3.375737 -1.912689 -1.018040 12 1 0 0.620276 -2.007518 1.583040 13 8 0 1.864240 1.235046 -0.839959 14 16 0 2.214325 -0.129552 -0.815810 15 8 0 3.219294 -0.909549 -0.209225 16 6 0 -0.407983 1.864523 1.227083 17 6 0 0.329031 -0.971097 1.493062 18 1 0 -0.671706 2.908832 1.138203 19 1 0 0.983155 -0.308575 2.040996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468932 1.472808 0.000000 4 C 2.876190 2.526647 1.486923 0.000000 5 C 2.439274 2.832369 2.525344 1.473207 0.000000 6 C 1.457928 2.436618 2.872679 2.468663 1.347012 7 H 4.601570 3.452523 2.143474 2.773823 4.221580 8 H 1.088458 2.134054 3.470159 3.963149 3.394370 9 H 2.130430 1.090597 2.186950 3.498557 3.922872 10 H 3.442373 3.922179 3.497520 2.187495 1.089882 11 H 2.183426 3.392344 3.960432 3.470211 2.133861 12 H 4.881902 4.665747 3.487796 2.139498 2.705869 13 O 5.099412 4.320169 3.398375 3.582419 4.563962 14 S 5.357232 4.840044 3.816857 3.416233 4.197608 15 O 6.459299 5.978292 4.797985 4.120289 4.893666 16 C 3.673836 2.440329 1.343740 2.485610 3.779068 17 C 4.219803 3.780804 2.486347 1.344279 2.442386 18 H 4.042355 2.700502 2.137801 3.486595 4.662390 19 H 4.922307 4.222976 2.775380 2.143777 3.453685 6 7 8 9 10 6 C 0.000000 7 H 4.919076 0.000000 8 H 2.184058 5.561023 0.000000 9 H 3.441142 3.716153 2.494293 0.000000 10 H 2.129944 4.926127 4.305739 5.012618 0.000000 11 H 1.089213 6.002877 2.457716 4.305272 2.492856 12 H 4.047796 3.725147 5.940274 5.614848 2.442373 13 O 5.204345 2.971642 5.965607 4.691209 5.085383 14 S 5.067302 3.596466 6.291152 5.462675 4.425588 15 O 5.968007 4.251355 7.447013 6.665424 4.856260 16 C 4.215493 1.080779 4.571760 2.635381 4.657051 17 C 3.675270 2.703124 5.305952 4.657977 2.638798 18 H 4.874768 1.799625 4.762864 2.434454 5.612381 19 H 4.601682 2.091694 6.005258 4.926380 3.718768 11 12 13 14 15 11 H 0.000000 12 H 4.768933 0.000000 13 O 6.115333 4.234688 0.000000 14 S 5.871053 3.438347 1.408996 0.000000 15 O 6.719740 3.342551 2.614055 1.409363 0.000000 16 C 5.302402 4.022029 3.135586 3.876370 4.787024 17 C 4.573568 1.080318 3.559061 3.097325 3.354876 18 H 5.933652 5.102704 3.625701 4.623756 5.615646 19 H 5.561549 1.796611 3.385111 3.115954 3.228774 16 17 18 19 16 C 0.000000 17 C 2.941883 0.000000 18 H 1.080755 4.022593 0.000000 19 H 2.705563 1.080300 3.728982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6535408 0.5856411 0.5299371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6649173510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125466670458E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.31D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058702 -0.000061792 -0.000014127 2 6 -0.000178113 -0.000045003 0.000063457 3 6 -0.000194811 0.000026393 0.000129793 4 6 -0.000125305 0.000037681 0.000134510 5 6 0.000004071 0.000017035 0.000022517 6 6 0.000033463 -0.000039377 -0.000053759 7 1 -0.000027542 0.000007964 0.000019232 8 1 -0.000002060 -0.000009097 -0.000004066 9 1 -0.000020856 -0.000008262 0.000007794 10 1 0.000006405 0.000005897 0.000000386 11 1 0.000014884 -0.000000526 -0.000008747 12 1 -0.000011921 0.000009775 0.000022536 13 8 0.000590994 0.000097311 -0.000161790 14 16 0.000664435 0.000069044 -0.000499027 15 8 -0.000169866 -0.000261284 -0.000130322 16 6 -0.000283341 0.000052212 0.000185888 17 6 -0.000187878 0.000092164 0.000242818 18 1 -0.000028528 0.000001524 0.000016760 19 1 -0.000025326 0.000008339 0.000026148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664435 RMS 0.000165562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016386642 at pt 143 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.61549 # 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 -3.130403 0.216056 -0.615231 2 6 0 -2.386938 1.176439 -0.033104 3 6 0 -1.150275 0.870824 0.706187 4 6 0 -0.761690 -0.559957 0.819770 5 6 0 -1.620403 -1.544783 0.139231 6 6 0 -2.732766 -1.183985 -0.529253 7 1 0 0.504716 1.715495 1.774624 8 1 0 -4.042635 0.444622 -1.163269 9 1 0 -2.668864 2.228424 -0.089844 10 1 0 -1.314562 -2.588143 0.214863 11 1 0 -3.370703 -1.915326 -1.023746 12 1 0 0.614697 -2.003458 1.593876 13 8 0 1.881758 1.238688 -0.844709 14 16 0 2.223477 -0.127850 -0.823954 15 8 0 3.216051 -0.919139 -0.212020 16 6 0 -0.419070 1.866737 1.234422 17 6 0 0.321520 -0.967639 1.503378 18 1 0 -0.685049 2.910485 1.146031 19 1 0 0.972677 -0.303786 2.053224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468962 1.472850 0.000000 4 C 2.876148 2.526638 1.486955 0.000000 5 C 2.439235 2.832371 2.525395 1.473230 0.000000 6 C 1.457952 2.436671 2.872774 2.468687 1.346995 7 H 4.601502 3.452553 2.143367 2.773664 4.221381 8 H 1.088464 2.134048 3.470195 3.963108 3.394326 9 H 2.130416 1.090584 2.186974 3.498539 3.922861 10 H 3.442363 3.922188 3.497548 2.187491 1.089889 11 H 2.183441 3.392370 3.960505 3.470234 2.133862 12 H 4.881820 4.665686 3.487781 2.139480 2.705928 13 O 5.120567 4.345612 3.425468 3.604640 4.580501 14 S 5.368973 4.856186 3.836781 3.435079 4.208426 15 O 6.459778 5.984726 4.807481 4.125048 4.889386 16 C 3.673867 2.440418 1.343703 2.485592 3.779037 17 C 4.219647 3.780688 2.486291 1.344198 2.442347 18 H 4.042493 2.700685 2.137783 3.486587 4.662397 19 H 4.922007 4.222659 2.775094 2.143609 3.453622 6 7 8 9 10 6 C 0.000000 7 H 4.918955 0.000000 8 H 2.184055 5.561001 0.000000 9 H 3.441177 3.716308 2.494280 0.000000 10 H 2.129946 4.925842 4.305728 5.012613 0.000000 11 H 1.089195 6.002717 2.457705 4.305277 2.492900 12 H 4.047804 3.724967 5.940175 5.614758 2.442452 13 O 5.221369 2.997415 5.985855 4.717792 5.097430 14 S 5.076083 3.620038 6.301351 5.479594 4.432821 15 O 5.963153 4.270760 7.446693 6.674901 4.847087 16 C 4.215525 1.080774 4.571822 2.635541 4.656969 17 C 3.675195 2.703025 5.305784 4.657851 2.638762 18 H 4.874875 1.799631 4.763058 2.434773 5.612332 19 H 4.601548 2.091436 6.004939 4.926018 3.718779 11 12 13 14 15 11 H 0.000000 12 H 4.768975 0.000000 13 O 6.129291 4.250136 0.000000 14 S 5.876210 3.457164 1.408768 0.000000 15 O 6.710932 3.347246 2.614737 1.409186 0.000000 16 C 5.302402 4.021976 3.164023 3.898506 4.802854 17 C 4.573508 1.080307 3.579907 3.120763 3.365004 18 H 5.933727 5.102621 3.653279 4.644550 5.632842 19 H 5.561452 1.796674 3.406417 3.142230 3.246955 16 17 18 19 16 C 0.000000 17 C 2.941853 0.000000 18 H 1.080725 4.022527 0.000000 19 H 2.705285 1.080294 3.728618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6449269 0.5826656 0.5279108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3544862199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126239821574E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052957 -0.000058255 -0.000013942 2 6 -0.000163940 -0.000043858 0.000056764 3 6 -0.000180482 0.000021780 0.000118990 4 6 -0.000118952 0.000031066 0.000130992 5 6 0.000001746 0.000014498 0.000024825 6 6 0.000031487 -0.000037764 -0.000048522 7 1 -0.000025094 0.000007232 0.000016997 8 1 -0.000001626 -0.000008492 -0.000003854 9 1 -0.000019122 -0.000007861 0.000006924 10 1 0.000005712 0.000005425 0.000000841 11 1 0.000014147 -0.000000277 -0.000007846 12 1 -0.000012190 0.000008708 0.000022250 13 8 0.000558395 0.000093816 -0.000138002 14 16 0.000633764 0.000073133 -0.000475408 15 8 -0.000177382 -0.000236888 -0.000131953 16 6 -0.000257552 0.000046788 0.000164469 17 6 -0.000185214 0.000082336 0.000236702 18 1 -0.000025708 0.000001501 0.000014366 19 1 -0.000025031 0.000007113 0.000025409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633764 RMS 0.000156643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018033066 at pt 191 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.88472 # 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 -3.132934 0.213364 -0.616067 2 6 0 -2.393672 1.174934 -0.030571 3 6 0 -1.157848 0.871680 0.711168 4 6 0 -0.766821 -0.558412 0.825403 5 6 0 -1.620448 -1.544491 0.140250 6 6 0 -2.731551 -1.185710 -0.531377 7 1 0 0.493168 1.719118 1.783358 8 1 0 -4.044489 0.440201 -1.165958 9 1 0 -2.678514 2.226176 -0.086243 10 1 0 -1.311862 -2.587103 0.215124 11 1 0 -3.365708 -1.917947 -1.029352 12 1 0 0.608660 -1.999655 1.605252 13 8 0 1.899308 1.242492 -0.849008 14 16 0 2.232673 -0.125944 -0.832251 15 8 0 3.212447 -0.928653 -0.214974 16 6 0 -0.429758 1.868833 1.241279 17 6 0 0.313700 -0.964410 1.514101 18 1 0 -0.697794 2.912043 1.153106 19 1 0 0.961804 -0.299286 2.066007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468987 1.472889 0.000000 4 C 2.876102 2.526623 1.486981 0.000000 5 C 2.439197 2.832371 2.525436 1.473250 0.000000 6 C 1.457974 2.436721 2.872857 2.468707 1.346980 7 H 4.601430 3.452582 2.143268 2.773517 4.221176 8 H 1.088470 2.134041 3.470226 3.963060 3.394282 9 H 2.130404 1.090570 2.186996 3.498514 3.922847 10 H 3.442354 3.922194 3.497565 2.187487 1.089896 11 H 2.183455 3.392394 3.960565 3.470254 2.133863 12 H 4.881725 4.665612 3.487764 2.139461 2.705981 13 O 5.141676 4.370822 3.452225 3.627004 4.597238 14 S 5.380669 4.872170 3.856556 3.454245 4.219547 15 O 6.459794 5.990631 4.816473 4.129653 4.884907 16 C 3.673890 2.440503 1.343669 2.485574 3.778993 17 C 4.219485 3.780565 2.486238 1.344123 2.442313 18 H 4.042616 2.700859 2.137766 3.486576 4.662388 19 H 4.921708 4.222343 2.774828 2.143452 3.453563 6 7 8 9 10 6 C 0.000000 7 H 4.918825 0.000000 8 H 2.184052 5.560974 0.000000 9 H 3.441210 3.716462 2.494269 0.000000 10 H 2.129949 4.925549 4.305718 5.012606 0.000000 11 H 1.089177 6.002542 2.457695 4.305281 2.492945 12 H 4.047802 3.724826 5.940058 5.614652 2.442531 13 O 5.238503 3.022210 6.006068 4.744039 5.109774 14 S 5.084992 3.643012 6.311468 5.496249 4.440498 15 O 5.957960 4.289348 7.445887 6.683782 4.837852 16 C 4.215541 1.080767 4.571877 2.635700 4.656873 17 C 3.675120 2.702967 5.305606 4.657713 2.638736 18 H 4.874959 1.799633 4.763237 2.435088 5.612263 19 H 4.601414 2.091283 6.004615 4.925653 3.718794 11 12 13 14 15 11 H 0.000000 12 H 4.769006 0.000000 13 O 6.143395 4.266226 0.000000 14 S 5.881496 3.477014 1.408556 0.000000 15 O 6.701793 3.352607 2.615378 1.409017 0.000000 16 C 5.302383 4.021938 3.191576 3.920102 4.817910 17 C 4.573449 1.080297 3.601230 3.144972 3.375457 18 H 5.933776 5.102552 3.679783 4.664616 5.649121 19 H 5.561355 1.796735 3.428310 3.169393 3.265635 16 17 18 19 16 C 0.000000 17 C 2.941840 0.000000 18 H 1.080697 4.022477 0.000000 19 H 2.705062 1.080290 3.728309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6363470 0.5797326 0.5259053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0480432430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126968489167E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047806 -0.000055085 -0.000013705 2 6 -0.000150955 -0.000042766 0.000050774 3 6 -0.000167194 0.000017445 0.000108957 4 6 -0.000112956 0.000024819 0.000127987 5 6 -0.000000429 0.000012068 0.000026882 6 6 0.000029683 -0.000036378 -0.000043798 7 1 -0.000022777 0.000006568 0.000014934 8 1 -0.000001253 -0.000007939 -0.000003651 9 1 -0.000017539 -0.000007473 0.000006152 10 1 0.000005077 0.000004967 0.000001242 11 1 0.000013474 -0.000000062 -0.000007038 12 1 -0.000012513 0.000007715 0.000022028 13 8 0.000528635 0.000090434 -0.000116565 14 16 0.000605570 0.000077156 -0.000452621 15 8 -0.000184306 -0.000214144 -0.000134153 16 6 -0.000233431 0.000041910 0.000144485 17 6 -0.000183376 0.000073304 0.000231242 18 1 -0.000023078 0.000001486 0.000012153 19 1 -0.000024825 0.000005974 0.000024694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605570 RMS 0.000148557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019804612 at pt 191 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.15396 # 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 -3.135369 0.210660 -0.616929 2 6 0 -2.400227 1.173378 -0.028156 3 6 0 -1.165255 0.872420 0.716006 4 6 0 -0.772047 -0.557020 0.831190 5 6 0 -1.620591 -1.544293 0.141418 6 6 0 -2.730356 -1.187462 -0.533422 7 1 0 0.482096 1.722586 1.791489 8 1 0 -4.046228 0.435809 -1.168673 9 1 0 -2.687891 2.223889 -0.082841 10 1 0 -1.309346 -2.586170 0.215611 11 1 0 -3.360757 -1.920553 -1.034858 12 1 0 0.602139 -1.996124 1.617191 13 8 0 1.916881 1.246460 -0.852854 14 16 0 2.241899 -0.123827 -0.840676 15 8 0 3.208476 -0.938083 -0.218106 16 6 0 -0.440012 1.870805 1.247621 17 6 0 0.305558 -0.961422 1.525239 18 1 0 -0.709893 2.913506 1.159392 19 1 0 0.950527 -0.295089 2.079345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469006 1.472925 0.000000 4 C 2.876052 2.526603 1.487003 0.000000 5 C 2.439160 2.832370 2.525467 1.473269 0.000000 6 C 1.457996 2.436769 2.872929 2.468724 1.346966 7 H 4.601353 3.452610 2.143177 2.773382 4.220962 8 H 1.088475 2.134036 3.470252 3.963007 3.394239 9 H 2.130394 1.090557 2.187017 3.498480 3.922832 10 H 3.442345 3.922199 3.497571 2.187482 1.089902 11 H 2.183468 3.392415 3.960613 3.470271 2.133864 12 H 4.881614 4.665524 3.487745 2.139440 2.706028 13 O 5.162729 4.395780 3.478619 3.649504 4.614172 14 S 5.392306 4.887971 3.876141 3.473710 4.230964 15 O 6.459338 5.995990 4.824937 4.134101 4.880229 16 C 3.673905 2.440584 1.343638 2.485557 3.778934 17 C 4.219317 3.780434 2.486187 1.344052 2.442283 18 H 4.042725 2.701026 2.137750 3.486564 4.662361 19 H 4.921405 4.222027 2.774583 2.143306 3.453509 6 7 8 9 10 6 C 0.000000 7 H 4.918682 0.000000 8 H 2.184049 5.560941 0.000000 9 H 3.441241 3.716615 2.494262 0.000000 10 H 2.129955 4.925244 4.305708 5.012597 0.000000 11 H 1.089159 6.002351 2.457686 4.305286 2.492992 12 H 4.047789 3.724727 5.939921 5.614527 2.442613 13 O 5.255742 3.045957 6.026240 4.769928 5.122423 14 S 5.094021 3.665302 6.321496 5.512614 4.448620 15 O 5.952424 4.307061 7.444588 6.692048 4.828563 16 C 4.215540 1.080761 4.571923 2.635860 4.656759 17 C 3.675045 2.702953 5.305418 4.657560 2.638720 18 H 4.875020 1.799631 4.763402 2.435403 5.612174 19 H 4.601281 2.091244 6.004282 4.925280 3.718815 11 12 13 14 15 11 H 0.000000 12 H 4.769028 0.000000 13 O 6.157643 4.282992 0.000000 14 S 5.886908 3.497916 1.408358 0.000000 15 O 6.692321 3.358684 2.615980 1.408857 0.000000 16 C 5.302344 4.021914 3.218189 3.941090 4.832150 17 C 4.573390 1.080288 3.623042 3.169943 3.386256 18 H 5.933796 5.102496 3.705147 4.683881 5.664437 19 H 5.561256 1.796797 3.450798 3.197421 3.284822 16 17 18 19 16 C 0.000000 17 C 2.941846 0.000000 18 H 1.080669 4.022444 0.000000 19 H 2.704896 1.080287 3.728054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6278094 0.5768454 0.5239231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7458257949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127656992234E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043222 -0.000052260 -0.000013400 2 6 -0.000139086 -0.000041719 0.000045421 3 6 -0.000154869 0.000013448 0.000099673 4 6 -0.000107190 0.000019008 0.000125309 5 6 -0.000002401 0.000009770 0.000028684 6 6 0.000028033 -0.000035199 -0.000039496 7 1 -0.000020605 0.000005968 0.000013038 8 1 -0.000000941 -0.000007441 -0.000003451 9 1 -0.000016098 -0.000007101 0.000005470 10 1 0.000004501 0.000004530 0.000001593 11 1 0.000012854 0.000000118 -0.000006309 12 1 -0.000012856 0.000006817 0.000021821 13 8 0.000501627 0.000087057 -0.000097406 14 16 0.000579195 0.000080960 -0.000430204 15 8 -0.000190580 -0.000193000 -0.000136788 16 6 -0.000211042 0.000037523 0.000125957 17 6 -0.000182006 0.000065135 0.000226003 18 1 -0.000020645 0.000001458 0.000010123 19 1 -0.000024668 0.000004928 0.000023960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579195 RMS 0.000141181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021685332 at pt 191 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.42319 # 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 -3.137710 0.207941 -0.617811 2 6 0 -2.406596 1.171770 -0.025860 3 6 0 -1.172483 0.873045 0.720688 4 6 0 -0.777361 -0.555785 0.837123 5 6 0 -1.620830 -1.544193 0.142732 6 6 0 -2.729185 -1.189244 -0.535384 7 1 0 0.471530 1.725896 1.798981 8 1 0 -4.047859 0.431446 -1.171400 9 1 0 -2.696989 2.221562 -0.079633 10 1 0 -1.307014 -2.585349 0.216321 11 1 0 -3.355854 -1.923147 -1.040259 12 1 0 0.595127 -1.992871 1.629691 13 8 0 1.934476 1.250595 -0.856253 14 16 0 2.251139 -0.121495 -0.849201 15 8 0 3.204137 -0.947420 -0.221432 16 6 0 -0.449805 1.872653 1.253424 17 6 0 0.297095 -0.958681 1.536779 18 1 0 -0.721317 2.914875 1.164868 19 1 0 0.938853 -0.291196 2.093220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469020 1.472958 0.000000 4 C 2.875997 2.526577 1.487021 0.000000 5 C 2.439124 2.832368 2.525488 1.473286 0.000000 6 C 1.458016 2.436815 2.872990 2.468738 1.346953 7 H 4.601270 3.452638 2.143093 2.773259 4.220736 8 H 1.088479 2.134030 3.470273 3.962947 3.394196 9 H 2.130385 1.090543 2.187037 3.498438 3.922815 10 H 3.442338 3.922203 3.497567 2.187478 1.089908 11 H 2.183480 3.392434 3.960648 3.470284 2.133866 12 H 4.881486 4.665420 3.487722 2.139417 2.706071 13 O 5.183730 4.420483 3.504637 3.672136 4.631308 14 S 5.403866 4.903562 3.895491 3.493438 4.242658 15 O 6.458405 6.000795 4.832855 4.138386 4.875352 16 C 3.673910 2.440663 1.343610 2.485540 3.778859 17 C 4.219141 3.780293 2.486139 1.343987 2.442259 18 H 4.042819 2.701187 2.137736 3.486550 4.662314 19 H 4.921096 4.221705 2.774354 2.143169 3.453459 6 7 8 9 10 6 C 0.000000 7 H 4.918524 0.000000 8 H 2.184045 5.560903 0.000000 9 H 3.441271 3.716771 2.494257 0.000000 10 H 2.129962 4.924923 4.305700 5.012586 0.000000 11 H 1.089140 6.002139 2.457678 4.305290 2.493040 12 H 4.047767 3.724670 5.939760 5.614380 2.442700 13 O 5.273092 3.068613 6.046375 4.795454 5.135381 14 S 5.103156 3.686832 6.331424 5.528664 4.457171 15 O 5.946541 4.323867 7.442792 6.699689 4.819224 16 C 4.215521 1.080754 4.571962 2.636022 4.656627 17 C 3.674969 2.702986 5.305216 4.657390 2.638717 18 H 4.875057 1.799626 4.763554 2.435722 5.612062 19 H 4.601147 2.091322 6.003936 4.924895 3.718845 11 12 13 14 15 11 H 0.000000 12 H 4.769040 0.000000 13 O 6.172041 4.300447 0.000000 14 S 5.892438 3.519848 1.408175 0.000000 15 O 6.682514 3.365495 2.616545 1.408705 0.000000 16 C 5.302283 4.021907 3.243838 3.961409 4.845545 17 C 4.573331 1.080280 3.645342 3.195633 3.397399 18 H 5.933787 5.102456 3.729342 4.702288 5.678762 19 H 5.561156 1.796860 3.473870 3.226257 3.304505 16 17 18 19 16 C 0.000000 17 C 2.941871 0.000000 18 H 1.080642 4.022427 0.000000 19 H 2.704787 1.080285 3.727853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193263 0.5740072 0.5219660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4480917241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128309066515E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039163 -0.000049765 -0.000013011 2 6 -0.000128259 -0.000040708 0.000040634 3 6 -0.000143408 0.000009835 0.000091098 4 6 -0.000101553 0.000013712 0.000122771 5 6 -0.000004131 0.000007627 0.000030219 6 6 0.000026514 -0.000034206 -0.000035528 7 1 -0.000018589 0.000005428 0.000011306 8 1 -0.000000686 -0.000006996 -0.000003253 9 1 -0.000014791 -0.000006747 0.000004867 10 1 0.000003984 0.000004117 0.000001897 11 1 0.000012275 0.000000261 -0.000005640 12 1 -0.000013181 0.000006026 0.000021577 13 8 0.000477231 0.000083546 -0.000080390 14 16 0.000553977 0.000084410 -0.000407702 15 8 -0.000196157 -0.000173368 -0.000139742 16 6 -0.000190416 0.000033573 0.000108884 17 6 -0.000180719 0.000057868 0.000220570 18 1 -0.000018410 0.000001403 0.000008273 19 1 -0.000024518 0.000003982 0.000023172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553977 RMS 0.000134379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023663195 at pt 143 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.69242 # 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 -3.139960 0.205204 -0.618705 2 6 0 -2.412780 1.170110 -0.023681 3 6 0 -1.179524 0.873556 0.725206 4 6 0 -0.782755 -0.554705 0.843187 5 6 0 -1.621163 -1.544196 0.144190 6 6 0 -2.728038 -1.191061 -0.537261 7 1 0 0.461489 1.729052 1.805817 8 1 0 -4.049391 0.427108 -1.174123 9 1 0 -2.705810 2.219197 -0.076615 10 1 0 -1.304863 -2.584643 0.217247 11 1 0 -3.351003 -1.925735 -1.045547 12 1 0 0.587634 -1.989894 1.642724 13 8 0 1.952105 1.254895 -0.859216 14 16 0 2.260370 -0.118949 -0.857786 15 8 0 3.199426 -0.956664 -0.224972 16 6 0 -0.459126 1.874380 1.258678 17 6 0 0.288326 -0.956181 1.548693 18 1 0 -0.732055 2.916154 1.169529 19 1 0 0.926799 -0.287599 2.107587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469028 1.472989 0.000000 4 C 2.875936 2.526545 1.487036 0.000000 5 C 2.439089 2.832365 2.525499 1.473301 0.000000 6 C 1.458036 2.436858 2.873040 2.468747 1.346942 7 H 4.601180 3.452666 2.143016 2.773147 4.220497 8 H 1.088483 2.134025 3.470289 3.962879 3.394154 9 H 2.130379 1.090528 2.187056 3.498387 3.922797 10 H 3.442332 3.922206 3.497552 2.187474 1.089915 11 H 2.183492 3.392452 3.960671 3.470294 2.133868 12 H 4.881340 4.665300 3.487698 2.139391 2.706111 13 O 5.204693 4.444945 3.530285 3.694900 4.648654 14 S 5.415330 4.918916 3.914563 3.513374 4.254596 15 O 6.456995 6.005043 4.840222 4.142499 4.870272 16 C 3.673907 2.440739 1.343583 2.485523 3.778767 17 C 4.218955 3.780139 2.486092 1.343926 2.442241 18 H 4.042900 2.701344 2.137723 3.486536 4.662248 19 H 4.920778 4.221375 2.774141 2.143042 3.453415 6 7 8 9 10 6 C 0.000000 7 H 4.918349 0.000000 8 H 2.184042 5.560858 0.000000 9 H 3.441300 3.716931 2.494257 0.000000 10 H 2.129972 4.924583 4.305693 5.012573 0.000000 11 H 1.089122 6.001903 2.457672 4.305295 2.493090 12 H 4.047734 3.724657 5.939574 5.614210 2.442796 13 O 5.290567 3.090172 6.066495 4.820634 5.148657 14 S 5.112375 3.707541 6.341241 5.544375 4.466120 15 O 5.940311 4.339755 7.440502 6.706707 4.809832 16 C 4.215482 1.080747 4.571994 2.636190 4.656473 17 C 3.674891 2.703068 5.304999 4.657200 2.638728 18 H 4.875069 1.799617 4.763693 2.436049 5.611926 19 H 4.601010 2.091521 6.003574 4.924491 3.718885 11 12 13 14 15 11 H 0.000000 12 H 4.769044 0.000000 13 O 6.186606 4.318581 0.000000 14 S 5.898071 3.542743 1.408005 0.000000 15 O 6.672373 3.373026 2.617073 1.408562 0.000000 16 C 5.302196 4.021917 3.268527 3.981010 4.858089 17 C 4.573274 1.080273 3.668112 3.221965 3.408869 18 H 5.933746 5.102431 3.752373 4.719795 5.692091 19 H 5.561055 1.796924 3.497493 3.255808 3.324652 16 17 18 19 16 C 0.000000 17 C 2.941916 0.000000 18 H 1.080616 4.022428 0.000000 19 H 2.704735 1.080283 3.727705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6109139 0.5712212 0.5200355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1550983523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128927779519E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035597 -0.000047584 -0.000012518 2 6 -0.000118381 -0.000039719 0.000036336 3 6 -0.000132720 0.000006649 0.000083161 4 6 -0.000095953 0.000008993 0.000120178 5 6 -0.000005595 0.000005652 0.000031471 6 6 0.000025107 -0.000033370 -0.000031809 7 1 -0.000016734 0.000004942 0.000009727 8 1 -0.000000481 -0.000006603 -0.000003052 9 1 -0.000013603 -0.000006416 0.000004328 10 1 0.000003523 0.000003733 0.000002158 11 1 0.000011725 0.000000367 -0.000005018 12 1 -0.000013451 0.000005355 0.000021255 13 8 0.000455244 0.000079797 -0.000065334 14 16 0.000529287 0.000087366 -0.000384715 15 8 -0.000200979 -0.000155153 -0.000142893 16 6 -0.000171548 0.000030016 0.000093244 17 6 -0.000179135 0.000051522 0.000214577 18 1 -0.000016374 0.000001311 0.000006604 19 1 -0.000024334 0.000003141 0.000022301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529287 RMS 0.000128010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025728299 at pt 143 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.96165 # 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 -3.142127 0.202445 -0.619603 2 6 0 -2.418784 1.168397 -0.021617 3 6 0 -1.186375 0.873958 0.729551 4 6 0 -0.788216 -0.553777 0.849362 5 6 0 -1.621584 -1.544300 0.145785 6 6 0 -2.726917 -1.192918 -0.539045 7 1 0 0.451975 1.732061 1.811994 8 1 0 -4.050837 0.422784 -1.176828 9 1 0 -2.714364 2.216792 -0.073782 10 1 0 -1.302880 -2.584052 0.218385 11 1 0 -3.346210 -1.928326 -1.050706 12 1 0 0.579693 -1.987177 1.656243 13 8 0 1.969794 1.259362 -0.861758 14 16 0 2.269565 -0.116194 -0.866388 15 8 0 3.194342 -0.965820 -0.228745 16 6 0 -0.467974 1.875993 1.263383 17 6 0 0.279278 -0.953908 1.560934 18 1 0 -0.742116 2.917349 1.173389 19 1 0 0.914401 -0.284279 2.122382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469031 1.473018 0.000000 4 C 2.875870 2.526507 1.487047 0.000000 5 C 2.439055 2.832362 2.525502 1.473316 0.000000 6 C 1.458055 2.436901 2.873078 2.468752 1.346931 7 H 4.601083 3.452695 2.142945 2.773047 4.220242 8 H 1.088486 2.134021 3.470300 3.962804 3.394112 9 H 2.130375 1.090514 2.187075 3.498327 3.922778 10 H 3.442327 3.922208 3.497527 2.187471 1.089921 11 H 2.183503 3.392468 3.960681 3.470299 2.133870 12 H 4.881174 4.665161 3.487670 2.139362 2.706149 13 O 5.225653 4.469199 3.555588 3.717798 4.666226 14 S 5.426679 4.934008 3.933311 3.533454 4.266734 15 O 6.455110 6.008741 4.847039 4.146427 4.864982 16 C 3.673893 2.440815 1.343559 2.485507 3.778656 17 C 4.218757 3.779972 2.486047 1.343869 2.442230 18 H 4.042967 2.701498 2.137711 3.486522 4.662161 19 H 4.920448 4.221033 2.773941 2.142922 3.453376 6 7 8 9 10 6 C 0.000000 7 H 4.918154 0.000000 8 H 2.184038 5.560807 0.000000 9 H 3.441329 3.717098 2.494260 0.000000 10 H 2.129985 4.924220 4.305688 5.012559 0.000000 11 H 1.089103 6.001641 2.457667 4.305301 2.493144 12 H 4.047692 3.724688 5.939361 5.614014 2.442903 13 O 5.308193 3.110655 6.086636 4.845505 5.162261 14 S 5.121652 3.727387 6.350933 5.559729 4.475424 15 O 5.933731 4.354740 7.437721 6.713109 4.800375 16 C 4.215422 1.080739 4.572018 2.636365 4.656295 17 C 3.674813 2.703200 5.304764 4.656987 2.638756 18 H 4.875055 1.799605 4.763823 2.436386 5.611765 19 H 4.600871 2.091843 6.003192 4.924066 3.718938 11 12 13 14 15 11 H 0.000000 12 H 4.769041 0.000000 13 O 6.201367 4.337364 0.000000 14 S 5.903789 3.566498 1.407848 0.000000 15 O 6.661895 3.381233 2.617567 1.408427 0.000000 16 C 5.302084 4.021943 3.292291 3.999857 4.869795 17 C 4.573218 1.080267 3.691321 3.248830 3.420627 18 H 5.933673 5.102421 3.774282 4.736380 5.704444 19 H 5.560952 1.796991 3.521615 3.285950 3.345209 16 17 18 19 16 C 0.000000 17 C 2.941983 0.000000 18 H 1.080591 4.022446 0.000000 19 H 2.704739 1.080282 3.727608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025913 0.5684905 0.5181322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8670856584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129515499890E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032478 -0.000045687 -0.000011908 2 6 -0.000109361 -0.000038745 0.000032455 3 6 -0.000122717 0.000003917 0.000075798 4 6 -0.000090330 0.000004899 0.000117332 5 6 -0.000006765 0.000003856 0.000032439 6 6 0.000023774 -0.000032667 -0.000028265 7 1 -0.000015042 0.000004507 0.000008292 8 1 -0.000000323 -0.000006259 -0.000002847 9 1 -0.000012524 -0.000006107 0.000003842 10 1 0.000003119 0.000003382 0.000002376 11 1 0.000011192 0.000000436 -0.000004429 12 1 -0.000013632 0.000004804 0.000020821 13 8 0.000435436 0.000075664 -0.000052013 14 16 0.000504578 0.000089724 -0.000360909 15 8 -0.000205019 -0.000138214 -0.000146149 16 6 -0.000154397 0.000026815 0.000078982 17 6 -0.000176906 0.000046086 0.000207741 18 1 -0.000014534 0.000001178 0.000005114 19 1 -0.000024071 0.000002410 0.000021327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504578 RMS 0.000121942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027887750 at pt 143 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.23088 # 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 -3.144219 0.199653 -0.620496 2 6 0 -2.424618 1.166629 -0.019665 3 6 0 -1.193036 0.874257 0.733717 4 6 0 -0.793728 -0.552988 0.855624 5 6 0 -1.622082 -1.544505 0.147513 6 6 0 -2.725822 -1.194822 -0.540729 7 1 0 0.442977 1.734939 1.817518 8 1 0 -4.052212 0.418459 -1.179497 9 1 0 -2.722666 2.214344 -0.071130 10 1 0 -1.301050 -2.583573 0.219728 11 1 0 -3.341477 -1.930934 -1.055719 12 1 0 0.571352 -1.984694 1.670183 13 8 0 1.987583 1.263993 -0.863896 14 16 0 2.278694 -0.113237 -0.874960 15 8 0 3.188882 -0.974899 -0.232773 16 6 0 -0.476364 1.877499 1.267547 17 6 0 0.269990 -0.951839 1.573443 18 1 0 -0.751527 2.918468 1.176473 19 1 0 0.901706 -0.281203 2.137525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469028 1.473044 0.000000 4 C 2.875797 2.526463 1.487056 0.000000 5 C 2.439022 2.832360 2.525495 1.473329 0.000000 6 C 1.458074 2.436941 2.873105 2.468753 1.346922 7 H 4.600977 3.452726 2.142881 2.772956 4.219969 8 H 1.088489 2.134018 3.470306 3.962719 3.394071 9 H 2.130373 1.090499 2.187094 3.498257 3.922759 10 H 3.442325 3.922210 3.497491 2.187468 1.089926 11 H 2.183514 3.392482 3.960679 3.470301 2.133873 12 H 4.880989 4.665004 3.487640 2.139330 2.706186 13 O 5.246661 4.493298 3.580587 3.740837 4.684046 14 S 5.437889 4.948811 3.951695 3.553600 4.279022 15 O 6.452757 6.011900 4.853317 4.150156 4.859469 16 C 3.673870 2.440890 1.343536 2.485491 3.778526 17 C 4.218546 3.779790 2.486003 1.343816 2.442225 18 H 4.043022 2.701651 2.137700 3.486506 4.662054 19 H 4.920103 4.220677 2.773754 2.142810 3.453344 6 7 8 9 10 6 C 0.000000 7 H 4.917938 0.000000 8 H 2.184035 5.560750 0.000000 9 H 3.441358 3.717273 2.494268 0.000000 10 H 2.130001 4.923831 4.305685 5.012545 0.000000 11 H 1.089085 6.001350 2.457664 4.305308 2.493200 12 H 4.047640 3.724762 5.939121 5.613791 2.443023 13 O 5.326011 3.130109 6.106853 4.870122 5.176207 14 S 5.130956 3.746338 6.360488 5.574709 4.485027 15 O 5.926797 4.368857 7.434458 6.718913 4.790833 16 C 4.215339 1.080731 4.572036 2.636549 4.656093 17 C 3.674732 2.703381 5.304510 4.656751 2.638801 18 H 4.875015 1.799589 4.763943 2.436738 5.611576 19 H 4.600729 2.092287 6.002788 4.923615 3.719004 11 12 13 14 15 11 H 0.000000 12 H 4.769031 0.000000 13 O 6.216368 4.356746 0.000000 14 S 5.909569 3.590977 1.407705 0.000000 15 O 6.651077 3.390043 2.618029 1.408299 0.000000 16 C 5.301943 4.021985 3.315189 4.017924 4.880693 17 C 4.573162 1.080263 3.714924 3.276098 3.432620 18 H 5.933567 5.102426 3.795144 4.752036 5.715864 19 H 5.560847 1.797060 3.546165 3.316530 3.366110 16 17 18 19 16 C 0.000000 17 C 2.942069 0.000000 18 H 1.080567 4.022481 0.000000 19 H 2.704798 1.080281 3.727559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943797 0.5658177 0.5162563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5842694251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130073933631E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029767 -0.000044043 -0.000011174 2 6 -0.000101110 -0.000037779 0.000028918 3 6 -0.000113320 0.000001645 0.000068923 4 6 -0.000084644 0.000001463 0.000114078 5 6 -0.000007632 0.000002247 0.000033115 6 6 0.000022488 -0.000032073 -0.000024840 7 1 -0.000013511 0.000004120 0.000006991 8 1 -0.000000207 -0.000005961 -0.000002632 9 1 -0.000011541 -0.000005821 0.000003401 10 1 0.000002766 0.000003065 0.000002556 11 1 0.000010665 0.000000467 -0.000003861 12 1 -0.000013695 0.000004371 0.000020254 13 8 0.000417551 0.000071003 -0.000040175 14 16 0.000479427 0.000091424 -0.000336072 15 8 -0.000208260 -0.000122404 -0.000149423 16 6 -0.000138891 0.000023950 0.000066038 17 6 -0.000173738 0.000041527 0.000199865 18 1 -0.000012885 0.000001009 0.000003794 19 1 -0.000023695 0.000001790 0.000020243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479427 RMS 0.000116064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030158748 at pt 143 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.50011 # 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 -3.146248 0.196820 -0.621374 2 6 0 -2.430295 1.164805 -0.017824 3 6 0 -1.199514 0.874463 0.737699 4 6 0 -0.799272 -0.552325 0.861944 5 6 0 -1.622645 -1.544808 0.149367 6 6 0 -2.724756 -1.196782 -0.542303 7 1 0 0.434473 1.737703 1.822405 8 1 0 -4.053535 0.414113 -1.182114 9 1 0 -2.730739 2.211850 -0.068657 10 1 0 -1.299352 -2.583203 0.221270 11 1 0 -3.336809 -1.933575 -1.060562 12 1 0 0.562674 -1.982412 1.684463 13 8 0 2.005521 1.268789 -0.865642 14 16 0 2.287723 -0.110090 -0.883454 15 8 0 3.183042 -0.983918 -0.237080 16 6 0 -0.484319 1.878913 1.271185 17 6 0 0.260510 -0.949943 1.586149 18 1 0 -0.760330 2.919518 1.178814 19 1 0 0.888772 -0.278332 2.152921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469019 1.473069 0.000000 4 C 2.875717 2.526413 1.487063 0.000000 5 C 2.438990 2.832358 2.525479 1.473340 0.000000 6 C 1.458093 2.436981 2.873121 2.468749 1.346914 7 H 4.600863 3.452759 2.142821 2.772875 4.219676 8 H 1.088492 2.134015 3.470308 3.962626 3.394030 9 H 2.130374 1.090484 2.187112 3.498177 3.922739 10 H 3.442325 3.922213 3.497445 2.187466 1.089932 11 H 2.183525 3.392496 3.960663 3.470300 2.133876 12 H 4.880783 4.664827 3.487607 2.139295 2.706222 13 O 5.267781 4.517308 3.605336 3.764023 4.702144 14 S 5.448938 4.963302 3.969673 3.573726 4.291400 15 O 6.449941 6.014535 4.859071 4.153667 4.853717 16 C 3.673838 2.440966 1.343514 2.485476 3.778376 17 C 4.218320 3.779592 2.485960 1.343767 2.442229 18 H 4.043065 2.701804 2.137689 3.486491 4.661926 19 H 4.919743 4.220305 2.773577 2.142705 3.453318 6 7 8 9 10 6 C 0.000000 7 H 4.917700 0.000000 8 H 2.184032 5.560687 0.000000 9 H 3.441388 3.717458 2.494281 0.000000 10 H 2.130019 4.923414 4.305684 5.012530 0.000000 11 H 1.089067 6.001029 2.457663 4.305316 2.493259 12 H 4.047579 3.724878 5.938853 5.613540 2.443158 13 O 5.344072 3.148598 6.127217 4.894559 5.190511 14 S 5.140255 3.764379 6.369893 5.589299 4.494864 15 O 5.919505 4.382161 7.430722 6.724143 4.781177 16 C 4.215233 1.080723 4.572047 2.636745 4.655864 17 C 3.674650 2.703612 5.304235 4.656489 2.638864 18 H 4.874950 1.799570 4.764056 2.437106 5.611361 19 H 4.600583 2.092851 6.002360 4.923136 3.719085 11 12 13 14 15 11 H 0.000000 12 H 4.769016 0.000000 13 O 6.231663 4.376660 0.000000 14 S 5.915389 3.616017 1.407574 0.000000 15 O 6.639912 3.399360 2.618461 1.408180 0.000000 16 C 5.301774 4.022042 3.337301 4.035197 4.890828 17 C 4.573109 1.080260 3.738865 3.303616 3.444780 18 H 5.933428 5.102445 3.815054 4.766771 5.726409 19 H 5.560741 1.797132 3.571054 3.347378 3.387275 16 17 18 19 16 C 0.000000 17 C 2.942175 0.000000 18 H 1.080544 4.022532 0.000000 19 H 2.704910 1.080279 3.727555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5863021 0.5632054 0.5144070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3068489426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130604222593E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027429 -0.000042623 -0.000010309 2 6 -0.000093542 -0.000036803 0.000025663 3 6 -0.000104465 -0.000000166 0.000062459 4 6 -0.000078878 -0.000001307 0.000110295 5 6 -0.000008192 0.000000821 0.000033492 6 6 0.000021218 -0.000031569 -0.000021483 7 1 -0.000012134 0.000003779 0.000005810 8 1 -0.000000129 -0.000005706 -0.000002406 9 1 -0.000010644 -0.000005559 0.000002994 10 1 0.000002466 0.000002783 0.000002698 11 1 0.000010133 0.000000462 -0.000003307 12 1 -0.000013619 0.000004047 0.000019541 13 8 0.000401326 0.000065655 -0.000029562 14 16 0.000453557 0.000092461 -0.000310137 15 8 -0.000210704 -0.000107565 -0.000152638 16 6 -0.000124939 0.000021404 0.000054337 17 6 -0.000169426 0.000037789 0.000190866 18 1 -0.000011420 0.000000812 0.000002639 19 1 -0.000023179 0.000001283 0.000019049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453557 RMS 0.000110297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032571475 at pt 286 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.76935 # 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 -3.148229 0.193930 -0.622227 2 6 0 -2.435831 1.162920 -0.016092 3 6 0 -1.205817 0.874587 0.741490 4 6 0 -0.804826 -0.551771 0.868291 5 6 0 -1.623260 -1.545205 0.151340 6 6 0 -2.723719 -1.198809 -0.543755 7 1 0 0.426432 1.740377 1.826674 8 1 0 -4.054828 0.409723 -1.184661 9 1 0 -2.738608 2.209304 -0.066362 10 1 0 -1.297763 -2.582934 0.223004 11 1 0 -3.332214 -1.936269 -1.065208 12 1 0 0.553733 -1.980291 1.698995 13 8 0 2.023670 1.273748 -0.866999 14 16 0 2.296617 -0.106764 -0.891821 15 8 0 3.176815 -0.992901 -0.241692 16 6 0 -0.491869 1.880248 1.274312 17 6 0 0.250894 -0.948185 1.598975 18 1 0 -0.768579 2.920512 1.180453 19 1 0 0.875663 -0.275619 2.168467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469005 1.473093 0.000000 4 C 2.875631 2.526356 1.487067 0.000000 5 C 2.438960 2.832357 2.525456 1.473351 0.000000 6 C 1.458111 2.437020 2.873126 2.468741 1.346906 7 H 4.600741 3.452795 2.142767 2.772803 4.219363 8 H 1.088494 2.134012 3.470305 3.962524 3.393989 9 H 2.130377 1.090468 2.187131 3.498088 3.922720 10 H 3.442327 3.922217 3.497389 2.187465 1.089938 11 H 2.183536 3.392509 3.960635 3.470294 2.133880 12 H 4.880556 4.664632 3.487572 2.139257 2.706258 13 O 5.289089 4.541308 3.629897 3.787366 4.720552 14 S 5.459803 4.977455 3.987204 3.593741 4.303805 15 O 6.446670 6.016664 4.864321 4.156936 4.847704 16 C 3.673796 2.441043 1.343493 2.485459 3.778205 17 C 4.218081 3.779378 2.485917 1.343722 2.442240 18 H 4.043097 2.701959 2.137679 3.486475 4.661778 19 H 4.919365 4.219915 2.773409 2.142606 3.453298 6 7 8 9 10 6 C 0.000000 7 H 4.917438 0.000000 8 H 2.184030 5.560618 0.000000 9 H 3.441418 3.717655 2.494298 0.000000 10 H 2.130040 4.922968 4.305685 5.012515 0.000000 11 H 1.089049 6.000677 2.457665 4.305327 2.493323 12 H 4.047509 3.725034 5.938558 5.613261 2.443309 13 O 5.362437 3.166194 6.147812 4.918900 5.205192 14 S 5.149513 3.781499 6.379135 5.603485 4.504866 15 O 5.911847 4.394718 7.426520 6.728825 4.771372 16 C 4.215105 1.080715 4.572053 2.636953 4.655609 17 C 3.674565 2.703890 5.303940 4.656201 2.638946 18 H 4.874861 1.799548 4.764164 2.437494 5.611119 19 H 4.600432 2.093530 6.001908 4.922627 3.719180 11 12 13 14 15 11 H 0.000000 12 H 4.768997 0.000000 13 O 6.247319 4.397024 0.000000 14 S 5.921223 3.641439 1.407455 0.000000 15 O 6.628391 3.409071 2.618865 1.408068 0.000000 16 C 5.301576 4.022114 3.358719 4.051666 4.900254 17 C 4.573056 1.080259 3.763077 3.331221 3.457031 18 H 5.933257 5.102476 3.834129 4.780600 5.736151 19 H 5.560633 1.797206 3.596180 3.378310 3.408615 16 17 18 19 16 C 0.000000 17 C 2.942300 0.000000 18 H 1.080522 4.022598 0.000000 19 H 2.705073 1.080278 3.727594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783828 0.5606563 0.5125836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0350241916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131107089278E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025433 -0.000041404 -0.000009316 2 6 -0.000086576 -0.000035811 0.000022651 3 6 -0.000096107 -0.000001539 0.000056328 4 6 -0.000073051 -0.000003423 0.000105915 5 6 -0.000008438 -0.000000420 0.000033581 6 6 0.000019939 -0.000031122 -0.000018183 7 1 -0.000010903 0.000003482 0.000004744 8 1 -0.000000085 -0.000005489 -0.000002170 9 1 -0.000009822 -0.000005319 0.000002616 10 1 0.000002210 0.000002537 0.000002803 11 1 0.000009590 0.000000420 -0.000002767 12 1 -0.000013394 0.000003822 0.000018689 13 8 0.000386499 0.000059448 -0.000019920 14 16 0.000426863 0.000092895 -0.000283186 15 8 -0.000212371 -0.000093536 -0.000155732 16 6 -0.000112433 0.000019174 0.000043797 17 6 -0.000163850 0.000034805 0.000180760 18 1 -0.000010127 0.000000598 0.000001636 19 1 -0.000022509 0.000000883 0.000017756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426863 RMS 0.000104599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035169367 at pt 286 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.03858 # 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 -3.150177 0.190970 -0.623042 2 6 0 -2.441245 1.160970 -0.014471 3 6 0 -1.211952 0.874640 0.745082 4 6 0 -0.810366 -0.551307 0.874631 5 6 0 -1.623911 -1.545692 0.153426 6 6 0 -2.722714 -1.200914 -0.545071 7 1 0 0.418821 1.742987 1.830345 8 1 0 -4.056114 0.405261 -1.187119 9 1 0 -2.746302 2.206700 -0.064247 10 1 0 -1.296254 -2.582759 0.224925 11 1 0 -3.327696 -1.939038 -1.069626 12 1 0 0.544612 -1.978287 1.713683 13 8 0 2.042096 1.278869 -0.867966 14 16 0 2.305338 -0.103269 -0.900012 15 8 0 3.170192 -1.001873 -0.246637 16 6 0 -0.499049 1.881521 1.276947 17 6 0 0.241204 -0.946525 1.611840 18 1 0 -0.776333 2.921460 1.181429 19 1 0 0.862454 -0.273014 2.184054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468985 1.473115 0.000000 4 C 2.875537 2.526294 1.487070 0.000000 5 C 2.438931 2.832357 2.525425 1.473361 0.000000 6 C 1.458130 2.437059 2.873120 2.468727 1.346900 7 H 4.600610 3.452834 2.142718 2.772738 4.219030 8 H 1.088497 2.134011 3.470299 3.962412 3.393949 9 H 2.130383 1.090453 2.187150 3.497990 3.922701 10 H 3.442332 3.922222 3.497324 2.187465 1.089944 11 H 2.183548 3.392521 3.960596 3.470285 2.133884 12 H 4.880310 4.664418 3.487535 2.139217 2.706295 13 O 5.310670 4.565380 3.654334 3.810870 4.739303 14 S 5.470460 4.991245 4.004244 3.613545 4.316169 15 O 6.442951 6.018306 4.869086 4.159939 4.841405 16 C 3.673745 2.441122 1.343473 2.485443 3.778015 17 C 4.217826 3.779147 2.485875 1.343679 2.442258 18 H 4.043120 2.702116 2.137670 3.486458 4.661611 19 H 4.918971 4.219508 2.773249 2.142513 3.453283 6 7 8 9 10 6 C 0.000000 7 H 4.917153 0.000000 8 H 2.184028 5.560543 0.000000 9 H 3.441450 3.717864 2.494319 0.000000 10 H 2.130065 4.922492 4.305689 5.012501 0.000000 11 H 1.089031 6.000293 2.457669 4.305339 2.493390 12 H 4.047431 3.725227 5.938235 5.612955 2.443476 13 O 5.381170 3.182972 6.168728 4.943237 5.220265 14 S 5.158693 3.797691 6.388200 5.617252 4.514955 15 O 5.903814 4.406603 7.421861 6.732986 4.761377 16 C 4.214954 1.080707 4.572053 2.637174 4.655328 17 C 3.674477 2.704213 5.303625 4.655887 2.639047 18 H 4.874747 1.799523 4.764266 2.437902 5.610850 19 H 4.600277 2.094320 6.001431 4.922088 3.719291 11 12 13 14 15 11 H 0.000000 12 H 4.768974 0.000000 13 O 6.263406 4.417741 0.000000 14 S 5.927047 3.667049 1.407348 0.000000 15 O 6.616504 3.419050 2.619243 1.407964 0.000000 16 C 5.301350 4.022199 3.379535 4.067324 4.909032 17 C 4.573006 1.080260 3.787483 3.358740 3.469289 18 H 5.933054 5.102520 3.852488 4.793545 5.745169 19 H 5.560523 1.797284 3.621425 3.409133 3.430035 16 17 18 19 16 C 0.000000 17 C 2.942443 0.000000 18 H 1.080501 4.022679 0.000000 19 H 2.705282 1.080277 3.727672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706474 0.5581731 0.5107849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690234325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131583004765E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023744 -0.000040356 -0.000008211 2 6 -0.000080156 -0.000034797 0.000019843 3 6 -0.000088209 -0.000002497 0.000050496 4 6 -0.000067186 -0.000004906 0.000100924 5 6 -0.000008391 -0.000001487 0.000033378 6 6 0.000018638 -0.000030716 -0.000014936 7 1 -0.000009808 0.000003228 0.000003778 8 1 -0.000000072 -0.000005307 -0.000001920 9 1 -0.000009068 -0.000005100 0.000002262 10 1 0.000001998 0.000002325 0.000002874 11 1 0.000009031 0.000000343 -0.000002239 12 1 -0.000013015 0.000003678 0.000017704 13 8 0.000372822 0.000052172 -0.000011018 14 16 0.000399407 0.000092868 -0.000255435 15 8 -0.000213311 -0.000080159 -0.000158656 16 6 -0.000101254 0.000017253 0.000034326 17 6 -0.000157005 0.000032491 0.000169668 18 1 -0.000008996 0.000000378 0.000000774 19 1 -0.000021680 0.000000589 0.000016388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399407 RMS 0.000098968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038015753 at pt 286 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.30782 # 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 -3.152109 0.187923 -0.623807 2 6 0 -2.446554 1.158952 -0.012961 3 6 0 -1.217930 0.874635 0.748468 4 6 0 -0.815866 -0.550912 0.880929 5 6 0 -1.624579 -1.546264 0.155618 6 6 0 -2.721743 -1.203109 -0.546236 7 1 0 0.411603 1.745563 1.833437 8 1 0 -4.057418 0.400699 -1.189467 9 1 0 -2.753850 2.204029 -0.062316 10 1 0 -1.294798 -2.582670 0.227026 11 1 0 -3.323263 -1.941906 -1.073780 12 1 0 0.535403 -1.976352 1.728429 13 8 0 2.060865 1.284146 -0.868526 14 16 0 2.313846 -0.099618 -0.907981 15 8 0 3.163162 -1.010861 -0.251944 16 6 0 -0.505895 1.882751 1.279104 17 6 0 0.231506 -0.944923 1.624658 18 1 0 -0.783657 2.922375 1.181781 19 1 0 0.849224 -0.270462 2.199569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468959 1.473135 0.000000 4 C 2.875437 2.526226 1.487073 0.000000 5 C 2.438904 2.832359 2.525388 1.473369 0.000000 6 C 1.458150 2.437097 2.873104 2.468709 1.346894 7 H 4.600471 3.452877 2.142674 2.772680 4.218678 8 H 1.088499 2.134010 3.470288 3.962292 3.393910 9 H 2.130392 1.090437 2.187169 3.497884 3.922683 10 H 3.442340 3.922228 3.497251 2.187465 1.089951 11 H 2.183561 3.392532 3.960545 3.470272 2.133888 12 H 4.880046 4.664187 3.487496 2.139174 2.706332 13 O 5.332606 4.589607 3.678704 3.834529 4.758423 14 S 5.480884 5.004644 4.020750 3.633038 4.328420 15 O 6.438790 6.019478 4.873386 4.162646 4.834794 16 C 3.673685 2.441203 1.343453 2.485426 3.777806 17 C 4.217557 3.778901 2.485833 1.343640 2.442283 18 H 4.043135 2.702276 2.137661 3.486441 4.661426 19 H 4.918560 4.219083 2.773097 2.142426 3.453275 6 7 8 9 10 6 C 0.000000 7 H 4.916845 0.000000 8 H 2.184027 5.560464 0.000000 9 H 3.441482 3.718086 2.494345 0.000000 10 H 2.130092 4.921988 4.305695 5.012488 0.000000 11 H 1.089014 5.999880 2.457675 4.305353 2.493461 12 H 4.047346 3.725454 5.937887 5.612623 2.443659 13 O 5.400337 3.198995 6.190062 4.967659 5.235740 14 S 5.167756 3.812951 6.397074 5.630585 4.525052 15 O 5.895394 4.417891 7.416754 6.736654 4.751148 16 C 4.214781 1.080698 4.572049 2.637409 4.655021 17 C 3.674387 2.704577 5.303289 4.655549 2.639166 18 H 4.874611 1.799497 4.764365 2.438331 5.610556 19 H 4.600117 2.095214 6.000930 4.921521 3.719417 11 12 13 14 15 11 H 0.000000 12 H 4.768949 0.000000 13 O 6.279998 4.438699 0.000000 14 S 5.932833 3.692648 1.407252 0.000000 15 O 6.604239 3.429164 2.619597 1.407866 0.000000 16 C 5.301097 4.022297 3.399838 4.082164 4.917223 17 C 4.572957 1.080263 3.811990 3.385992 3.481464 18 H 5.932822 5.102575 3.870253 4.805629 5.753546 19 H 5.560413 1.797364 3.646654 3.439647 3.451437 16 17 18 19 16 C 0.000000 17 C 2.942602 0.000000 18 H 1.080482 4.022771 0.000000 19 H 2.705537 1.080275 3.727787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631230 0.5557594 0.5090102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091320771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132032355490E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022331 -0.000039454 -0.000007006 2 6 -0.000074233 -0.000033756 0.000017223 3 6 -0.000080753 -0.000003072 0.000044915 4 6 -0.000061331 -0.000005794 0.000095370 5 6 -0.000008068 -0.000002388 0.000032900 6 6 0.000017313 -0.000030329 -0.000011763 7 1 -0.000008838 0.000003015 0.000002904 8 1 -0.000000088 -0.000005157 -0.000001661 9 1 -0.000008371 -0.000004901 0.000001931 10 1 0.000001827 0.000002146 0.000002908 11 1 0.000008455 0.000000234 -0.000001727 12 1 -0.000012495 0.000003603 0.000016614 13 8 0.000360044 0.000043646 -0.000002659 14 16 0.000371420 0.000092555 -0.000227204 15 8 -0.000213587 -0.000067297 -0.000161382 16 6 -0.000091290 0.000015635 0.000025838 17 6 -0.000148960 0.000030758 0.000157790 18 1 -0.000008014 0.000000163 0.000000043 19 1 -0.000020698 0.000000393 0.000014966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371420 RMS 0.000093437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041181494 at pt 286 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.57705 # 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 -3.154041 0.184771 -0.624510 2 6 0 -2.451777 1.156861 -0.011564 3 6 0 -1.223758 0.874585 0.751635 4 6 0 -0.821297 -0.550565 0.887147 5 6 0 -1.625247 -1.546915 0.157908 6 6 0 -2.720808 -1.205407 -0.547235 7 1 0 0.404746 1.748139 1.835960 8 1 0 -4.058768 0.396007 -1.191681 9 1 0 -2.761281 2.201285 -0.060573 10 1 0 -1.293362 -2.582658 0.229298 11 1 0 -3.318925 -1.944897 -1.077635 12 1 0 0.526202 -1.974436 1.743132 13 8 0 2.080038 1.289570 -0.868652 14 16 0 2.322100 -0.095822 -0.915684 15 8 0 3.155714 -1.019892 -0.257644 16 6 0 -0.512443 1.883959 1.280795 17 6 0 0.221873 -0.943334 1.637345 18 1 0 -0.790614 2.923272 1.181543 19 1 0 0.836056 -0.267907 2.214899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468929 1.473154 0.000000 4 C 2.875330 2.526153 1.487074 0.000000 5 C 2.438878 2.832362 2.525345 1.473377 0.000000 6 C 1.458169 2.437135 2.873080 2.468686 1.346888 7 H 4.600326 3.452924 2.142635 2.772628 4.218307 8 H 1.088501 2.134009 3.470274 3.962164 3.393871 9 H 2.130402 1.090421 2.187189 3.497769 3.922667 10 H 3.442350 3.922236 3.497171 2.187467 1.089957 11 H 2.183574 3.392544 3.960484 3.470256 2.133893 12 H 4.879763 4.663940 3.487455 2.139129 2.706371 13 O 5.354976 4.614061 3.703054 3.858325 4.777930 14 S 5.491050 5.017624 4.036675 3.652113 4.340486 15 O 6.434191 6.020197 4.877239 4.165025 4.827839 16 C 3.673617 2.441286 1.343434 2.485408 3.777579 17 C 4.217274 3.778640 2.485791 1.343603 2.442314 18 H 4.043142 2.702439 2.137652 3.486424 4.661225 19 H 4.918133 4.218643 2.772952 2.142344 3.453272 6 7 8 9 10 6 C 0.000000 7 H 4.916517 0.000000 8 H 2.184027 5.560381 0.000000 9 H 3.441516 3.718320 2.494376 0.000000 10 H 2.130123 4.921457 4.305705 5.012477 0.000000 11 H 1.088997 5.999440 2.457683 4.305370 2.493535 12 H 4.047253 3.725713 5.937514 5.612267 2.443858 13 O 5.419995 3.214314 6.211904 4.992253 5.251616 14 S 5.176664 3.827268 6.405743 5.643464 4.535074 15 O 5.886577 4.428657 7.411205 6.739856 4.740636 16 C 4.214588 1.080690 4.572041 2.637657 4.654690 17 C 3.674295 2.704980 5.302934 4.655187 2.639302 18 H 4.874455 1.799468 4.764462 2.438780 5.610240 19 H 4.599953 2.096202 6.000406 4.920926 3.719557 11 12 13 14 15 11 H 0.000000 12 H 4.768920 0.000000 13 O 6.297163 4.459771 0.000000 14 S 5.938558 3.718029 1.407167 0.000000 15 O 6.591584 3.439273 2.619928 1.407776 0.000000 16 C 5.300818 4.022406 3.419704 4.096179 4.924888 17 C 4.572909 1.080268 3.836491 3.412797 3.493461 18 H 5.932564 5.102639 3.887534 4.816874 5.761363 19 H 5.560300 1.797447 3.671718 3.469652 3.472717 16 17 18 19 16 C 0.000000 17 C 2.942776 0.000000 18 H 1.080464 4.022875 0.000000 19 H 2.705832 1.080273 3.727935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5558384 0.5534193 0.5072591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2557196886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132455587408E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021169 -0.000038670 -0.000005719 2 6 -0.000068770 -0.000032686 0.000014788 3 6 -0.000073731 -0.000003303 0.000039586 4 6 -0.000055555 -0.000006140 0.000089309 5 6 -0.000007488 -0.000003129 0.000032166 6 6 0.000015978 -0.000029940 -0.000008691 7 1 -0.000007983 0.000002842 0.000002112 8 1 -0.000000124 -0.000005034 -0.000001395 9 1 -0.000007731 -0.000004723 0.000001620 10 1 0.000001693 0.000001999 0.000002912 11 1 0.000007866 0.000000097 -0.000001241 12 1 -0.000011847 0.000003579 0.000015447 13 8 0.000347930 0.000033688 0.000005321 14 16 0.000343213 0.000092221 -0.000198932 15 8 -0.000213239 -0.000054875 -0.000163850 16 6 -0.000082429 0.000014306 0.000018241 17 6 -0.000139864 0.000029522 0.000145379 18 1 -0.000007166 -0.000000038 -0.000000577 19 1 -0.000019583 0.000000284 0.000013526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347930 RMS 0.000088062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044737802 at pt 286 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.84628 # 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 -3.155990 0.181499 -0.625136 2 6 0 -2.456932 1.154691 -0.010282 3 6 0 -1.229441 0.874504 0.754569 4 6 0 -0.826626 -0.550242 0.893246 5 6 0 -1.625893 -1.547639 0.160286 6 6 0 -2.719911 -1.207820 -0.548052 7 1 0 0.398219 1.750750 1.837920 8 1 0 -4.060192 0.391153 -1.193736 9 1 0 -2.768624 2.198461 -0.059024 10 1 0 -1.291913 -2.582711 0.231732 11 1 0 -3.314690 -1.948037 -1.081151 12 1 0 0.517107 -1.972489 1.757693 13 8 0 2.099665 1.295127 -0.868303 14 16 0 2.330059 -0.091894 -0.923078 15 8 0 3.147836 -1.028991 -0.263769 16 6 0 -0.518726 1.885166 1.282026 17 6 0 0.212378 -0.941714 1.649815 18 1 0 -0.797265 2.924167 1.180743 19 1 0 0.823037 -0.265292 2.229930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468894 1.473173 0.000000 4 C 2.875216 2.526075 1.487074 0.000000 5 C 2.438853 2.832367 2.525296 1.473384 0.000000 6 C 1.458189 2.437173 2.873047 2.468659 1.346883 7 H 4.600174 3.452974 2.142600 2.772583 4.217921 8 H 1.088504 2.134009 3.470256 3.962028 3.393833 9 H 2.130415 1.090405 2.187209 3.497648 3.922651 10 H 3.442364 3.922246 3.497084 2.187470 1.089964 11 H 2.183589 3.392555 3.960413 3.470237 2.133898 12 H 4.879465 4.663678 3.487413 2.139082 2.706410 13 O 5.377845 4.638804 3.727410 3.882219 4.797823 14 S 5.500932 5.030154 4.051970 3.670664 4.352290 15 O 6.429160 6.020477 4.880661 4.167041 4.820509 16 C 3.673542 2.441372 1.343415 2.485390 3.777336 17 C 4.216979 3.778366 2.485750 1.343568 2.442352 18 H 4.043144 2.702606 2.137643 3.486407 4.661009 19 H 4.917692 4.218187 2.772813 2.142267 3.453274 6 7 8 9 10 6 C 0.000000 7 H 4.916171 0.000000 8 H 2.184028 5.560295 0.000000 9 H 3.441551 3.718567 2.494410 0.000000 10 H 2.130157 4.920901 4.305717 5.012466 0.000000 11 H 1.088980 5.998975 2.457694 4.305389 2.493613 12 H 4.047155 3.726000 5.937121 5.611890 2.444070 13 O 5.440186 3.228955 6.234334 5.017090 5.267875 14 S 5.185377 3.840632 6.414195 5.655872 4.544935 15 O 5.877350 4.438969 7.405222 6.742615 4.729792 16 C 4.214376 1.080683 4.572030 2.637918 4.654338 17 C 3.674200 2.705417 5.302562 4.654804 2.639454 18 H 4.874281 1.799437 4.764557 2.439247 5.609902 19 H 4.599786 2.097277 5.999862 4.920307 3.719709 11 12 13 14 15 11 H 0.000000 12 H 4.768889 0.000000 13 O 6.314956 4.480810 0.000000 14 S 5.944195 3.742989 1.407093 0.000000 15 O 6.578526 3.449236 2.620238 1.407692 0.000000 16 C 5.300516 4.022525 3.439191 4.109358 4.932085 17 C 4.572862 1.080275 3.860859 3.438975 3.505187 18 H 5.932282 5.102713 3.904429 4.827302 5.768699 19 H 5.560187 1.797532 3.696449 3.498949 3.493774 16 17 18 19 16 C 0.000000 17 C 2.942963 0.000000 18 H 1.080447 4.022989 0.000000 19 H 2.706164 1.080271 3.728113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488240 0.5511577 0.5055322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0092677239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132853312753E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020218 -0.000037988 -0.000004385 2 6 -0.000063744 -0.000031595 0.000012543 3 6 -0.000067139 -0.000003233 0.000034503 4 6 -0.000049921 -0.000006016 0.000082882 5 6 -0.000006675 -0.000003715 0.000031205 6 6 0.000014649 -0.000029530 -0.000005765 7 1 -0.000007231 0.000002705 0.000001395 8 1 -0.000000181 -0.000004935 -0.000001121 9 1 -0.000007146 -0.000004562 0.000001337 10 1 0.000001591 0.000001887 0.000002884 11 1 0.000007267 -0.000000062 -0.000000786 12 1 -0.000011088 0.000003601 0.000014226 13 8 0.000336263 0.000022158 0.000013043 14 16 0.000315258 0.000092043 -0.000171027 15 8 -0.000212386 -0.000042754 -0.000166081 16 6 -0.000074561 0.000013258 0.000011436 17 6 -0.000129944 0.000028705 0.000132722 18 1 -0.000006441 -0.000000216 -0.000001098 19 1 -0.000018354 0.000000248 0.000012090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336263 RMS 0.000082928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048804660 at pt 381 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.11551 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057951 0.272184 -0.573545 2 6 0 -2.175351 1.198069 -0.124408 3 6 0 -0.931773 0.813414 0.528681 4 6 0 -0.632366 -0.604009 0.661355 5 6 0 -1.612296 -1.553227 0.144078 6 6 0 -2.766767 -1.137237 -0.432107 7 1 0 0.818389 1.591850 1.558617 8 1 0 -3.995100 0.555394 -1.047272 9 1 0 -2.372936 2.265525 -0.228601 10 1 0 -1.384361 -2.612403 0.255778 11 1 0 -3.505352 -1.847590 -0.804217 12 1 0 0.849596 -2.091446 1.129604 13 8 0 1.399569 1.190502 -0.523192 14 16 0 1.930491 -0.169398 -0.579560 15 8 0 3.206518 -0.647171 -0.147756 16 6 0 0.011546 1.761324 0.853626 17 6 0 0.594644 -1.039302 1.109341 18 1 0 -0.093590 2.799009 0.557448 19 1 0 1.197778 -0.470950 1.810607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355717 0.000000 3 C 2.455293 1.456355 0.000000 4 C 2.859397 2.499142 1.454763 0.000000 5 C 2.436601 2.821124 2.492393 1.459058 0.000000 6 C 1.446120 2.428602 2.845235 2.456758 1.355669 7 H 4.616670 3.456894 2.174810 2.780570 4.219083 8 H 1.087600 2.139204 3.454588 3.946087 3.397551 9 H 2.135800 1.090578 2.181526 3.472151 3.911564 10 H 3.436498 3.910230 3.466343 2.182575 1.089167 11 H 2.178720 3.392209 3.934574 3.456652 2.137656 12 H 4.874052 4.641525 3.460144 2.151264 2.705893 13 O 4.551409 3.597102 2.585302 2.958409 4.128515 14 S 5.007951 4.351444 3.222835 2.880450 3.871689 15 O 6.345871 5.689461 4.440307 3.923462 4.911932 16 C 3.698130 2.460960 1.376216 2.458942 3.758533 17 C 4.230076 3.768399 2.469751 1.376853 2.463013 18 H 4.056035 2.713239 2.155450 3.446971 4.628099 19 H 4.934334 4.231774 2.797841 2.165159 3.441680 6 7 8 9 10 6 C 0.000000 7 H 4.925876 0.000000 8 H 2.179961 5.570868 0.000000 9 H 3.431518 3.719213 2.495232 0.000000 10 H 2.135496 4.921915 4.306836 5.000609 0.000000 11 H 1.090218 6.008950 2.464400 4.304814 2.491411 12 H 4.053090 3.708328 5.934276 5.586827 2.454696 13 O 4.773367 2.198358 5.457149 3.933733 4.776939 14 S 4.798196 2.985057 5.988047 4.956965 4.201703 15 O 6.000096 3.691623 7.356534 6.294493 5.010104 16 C 4.215898 1.084772 4.595747 2.666681 4.629845 17 C 3.699288 2.678595 5.315993 4.638804 2.668272 18 H 4.859952 1.814188 4.778149 2.469392 5.571397 19 H 4.603404 2.112483 6.015550 4.939298 3.697398 11 12 13 14 15 11 H 0.000000 12 H 4.771237 0.000000 13 O 5.776438 3.715560 0.000000 14 S 5.693434 2.789954 1.460953 0.000000 15 O 6.849901 3.045104 2.604431 1.429324 0.000000 16 C 5.304835 3.952509 2.036682 3.076371 4.124495 17 C 4.596194 1.082783 2.878384 2.322414 2.925055 18 H 5.923271 5.013333 2.446345 3.768439 4.823296 19 H 5.554446 1.791926 2.871892 2.518075 2.810921 16 17 18 19 16 C 0.000000 17 C 2.872090 0.000000 18 H 1.084234 3.938385 0.000000 19 H 2.702963 1.085619 3.732382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0255120 0.6934239 0.5932848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6656730053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.021074 -0.003767 -0.017996 Rot= 0.999996 -0.000242 -0.001393 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392381658088E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018027 -0.000254829 0.000087428 2 6 0.000481477 0.000000105 0.000211517 3 6 -0.000238289 -0.000763756 -0.000513253 4 6 -0.000451258 0.000330957 -0.000522105 5 6 0.000268355 0.000149488 0.000255749 6 6 -0.000160396 0.000279655 0.000023048 7 1 -0.000187640 0.000053367 0.000054313 8 1 0.000006532 0.000011619 0.000018157 9 1 0.000026591 -0.000006156 0.000005922 10 1 0.000003497 0.000009360 0.000009893 11 1 0.000005455 0.000003564 0.000009152 12 1 0.000047072 0.000014844 -0.000086997 13 8 -0.002297628 0.001044385 0.002064981 14 16 -0.001710588 -0.001068979 0.001868634 15 8 -0.000129535 0.000372925 0.000174836 16 6 0.002636785 -0.000532301 -0.001907326 17 6 0.001699227 0.000540024 -0.001628147 18 1 0.000145098 -0.000071529 -0.000168830 19 1 -0.000126728 -0.000112744 0.000043027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636785 RMS 0.000809220 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 = 0.000003779 at pt 42 Maximum DWI gradient std dev = 0.079394225 at pt 39 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # 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 -3.057809 0.271196 -0.572735 2 6 0 -2.172662 1.197582 -0.123247 3 6 0 -0.931411 0.809634 0.525439 4 6 0 -0.633507 -0.602327 0.658182 5 6 0 -1.611238 -1.552115 0.145504 6 6 0 -2.767359 -1.135817 -0.431709 7 1 0 0.814828 1.591121 1.568436 8 1 0 -3.994673 0.556630 -1.045526 9 1 0 -2.370575 2.264884 -0.227517 10 1 0 -1.383910 -2.611336 0.256916 11 1 0 -3.504879 -1.847543 -0.803470 12 1 0 0.855455 -2.088268 1.118925 13 8 0 1.386633 1.195024 -0.510810 14 16 0 1.925057 -0.171674 -0.574010 15 8 0 3.205928 -0.645128 -0.146719 16 6 0 0.029020 1.755661 0.837982 17 6 0 0.605529 -1.034738 1.095868 18 1 0 -0.075706 2.792197 0.535841 19 1 0 1.193246 -0.474810 1.817178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357835 0.000000 3 C 2.453053 1.453272 0.000000 4 C 2.855773 2.493852 1.449138 0.000000 5 C 2.435754 2.819265 2.486841 1.456329 0.000000 6 C 1.443584 2.427666 2.841059 2.454750 1.357606 7 H 4.617806 3.455685 2.178971 2.781627 4.217875 8 H 1.087528 2.140361 3.451886 3.942491 3.397958 9 H 2.136880 1.090494 2.180800 3.467386 3.909632 10 H 3.435003 3.908261 3.461199 2.181797 1.089054 11 H 2.177651 3.392682 3.930564 3.454240 2.138623 12 H 4.872619 4.637811 3.455858 2.153442 2.705472 13 O 4.539863 3.580334 2.568203 2.945841 4.118829 14 S 5.002508 4.343886 3.214213 2.872282 3.863768 15 O 6.344725 5.685539 4.436857 3.923131 4.910510 16 C 3.704358 2.466337 1.383863 2.455886 3.756508 17 C 4.231991 3.766674 2.467647 1.383387 2.466765 18 H 4.059227 2.715588 2.159374 3.442223 4.624205 19 H 4.933525 4.229831 2.798669 2.167154 3.438053 6 7 8 9 10 6 C 0.000000 7 H 4.926341 0.000000 8 H 2.178864 5.570841 0.000000 9 H 3.429854 3.718359 2.494988 0.000000 10 H 2.136654 4.920892 4.306790 4.998570 0.000000 11 H 1.090274 6.009178 2.465468 4.304698 2.491246 12 H 4.054184 3.706969 5.933302 5.583020 2.455894 13 O 4.763899 2.192515 5.445358 3.916819 4.770083 14 S 4.792556 2.988332 5.982972 4.950689 4.194241 15 O 6.000179 3.695934 7.355320 6.290635 5.009542 16 C 4.218115 1.085417 4.601672 2.674445 4.626518 17 C 3.704063 2.676241 5.317883 4.636383 2.673457 18 H 4.859058 1.817110 4.780877 2.475318 5.566630 19 H 4.602262 2.114981 6.014436 4.938372 3.693358 11 12 13 14 15 11 H 0.000000 12 H 4.771380 0.000000 13 O 5.767995 3.703808 0.000000 14 S 5.687302 2.771897 1.470291 0.000000 15 O 6.849238 3.034672 2.613150 1.430862 0.000000 16 C 5.307154 3.941790 1.994158 3.050130 4.101971 17 C 4.600391 1.083014 2.857163 2.296634 2.908246 18 H 5.922852 5.002598 2.405177 3.744242 4.801064 19 H 5.551988 1.790226 2.871458 2.518972 2.817231 16 17 18 19 16 C 0.000000 17 C 2.860978 0.000000 18 H 1.084742 3.927231 0.000000 19 H 2.699860 1.085918 3.731675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0386657 0.6958164 0.5945424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9826443429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000204 -0.000076 -0.000117 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464379527364E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018232 -0.000513733 0.000223619 2 6 0.001007718 -0.000076922 0.000497935 3 6 -0.000317207 -0.001530688 -0.001147125 4 6 -0.000803290 0.000660962 -0.001173404 5 6 0.000514242 0.000376639 0.000571955 6 6 -0.000318582 0.000586147 0.000060972 7 1 -0.000296649 0.000063640 0.000184722 8 1 0.000012248 0.000031067 0.000040361 9 1 0.000060415 -0.000016156 0.000024132 10 1 0.000011910 0.000025404 0.000025727 11 1 0.000015982 0.000003661 0.000016010 12 1 0.000134524 0.000072600 -0.000244874 13 8 -0.005694859 0.002447378 0.005276915 14 16 -0.004318394 -0.002397613 0.004569236 15 8 -0.000241799 0.000819503 0.000452704 16 6 0.006158153 -0.001625288 -0.004908134 17 6 0.003888278 0.001432922 -0.004106636 18 1 0.000425742 -0.000160009 -0.000502111 19 1 -0.000220202 -0.000199513 0.000137999 ------------------------------------------------------------------- Cartesian Forces: Max 0.006158153 RMS 0.001968778 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 = 0.000005284 at pt 68 Maximum DWI gradient std dev = 0.038521840 at pt 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.53828 # 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 -3.057798 0.269884 -0.572029 2 6 0 -2.170000 1.197145 -0.121815 3 6 0 -0.931734 0.805523 0.522190 4 6 0 -0.635287 -0.600506 0.654890 5 6 0 -1.610050 -1.550946 0.147083 6 6 0 -2.768133 -1.134237 -0.431465 7 1 0 0.809598 1.591610 1.579340 8 1 0 -3.994162 0.557800 -1.044180 9 1 0 -2.368427 2.264210 -0.226535 10 1 0 -1.383400 -2.610260 0.257831 11 1 0 -3.504259 -1.847585 -0.803033 12 1 0 0.860298 -2.085320 1.109856 13 8 0 1.373511 1.200622 -0.498571 14 16 0 1.920054 -0.174309 -0.568838 15 8 0 3.205593 -0.643439 -0.145635 16 6 0 0.047038 1.750167 0.822411 17 6 0 0.616653 -1.030145 1.082970 18 1 0 -0.059733 2.786054 0.516534 19 1 0 1.187463 -0.479588 1.825149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360401 0.000000 3 C 2.450382 1.449626 0.000000 4 C 2.851573 2.488005 1.443055 0.000000 5 C 2.434855 2.817420 2.480678 1.453054 0.000000 6 C 1.440562 2.426724 2.836281 2.452360 1.359971 7 H 4.618669 3.453627 2.183514 2.783464 4.216837 8 H 1.087474 2.141748 3.448674 3.938344 3.398515 9 H 2.138209 1.090397 2.180010 3.462265 3.907703 10 H 3.433293 3.906303 3.455642 2.180926 1.088936 11 H 2.176319 3.393330 3.925950 3.451340 2.139800 12 H 4.871057 4.634037 3.451623 2.156024 2.704644 13 O 4.528595 3.563486 2.551903 2.934246 4.109699 14 S 4.997632 4.336965 3.206728 2.865121 3.856073 15 O 6.343976 5.682017 4.434293 3.923651 4.909141 16 C 3.711564 2.472379 1.393011 2.453425 3.754911 17 C 4.234464 3.765338 2.466101 1.391113 2.470895 18 H 4.062570 2.717600 2.164005 3.437905 4.620556 19 H 4.932587 4.227844 2.800037 2.169457 3.433626 6 7 8 9 10 6 C 0.000000 7 H 4.926839 0.000000 8 H 2.177511 5.570255 0.000000 9 H 3.428003 3.716641 2.494674 0.000000 10 H 2.138050 4.920501 4.306728 4.996533 0.000000 11 H 1.090325 6.009420 2.466583 4.304570 2.491013 12 H 4.055334 3.707128 5.932262 5.579338 2.456763 13 O 4.754922 2.188283 5.433491 3.899657 4.763982 14 S 4.787424 2.994370 5.978285 4.945161 4.186889 15 O 6.000665 3.702941 7.354375 6.287341 5.008994 16 C 4.221041 1.086085 4.608384 2.683095 4.623660 17 C 3.709599 2.675296 5.320334 4.634467 2.679147 18 H 4.858273 1.819887 4.783375 2.480835 5.562303 19 H 4.600827 2.119685 6.013191 4.937832 3.688575 11 12 13 14 15 11 H 0.000000 12 H 4.771270 0.000000 13 O 5.759940 3.694298 0.000000 14 S 5.681362 2.755550 1.481244 0.000000 15 O 6.848668 3.025837 2.623289 1.432408 0.000000 16 C 5.310142 3.931282 1.951032 3.024462 4.079575 17 C 4.605120 1.083273 2.837328 2.271514 2.891647 18 H 5.922552 4.992872 2.366056 3.723082 4.781447 19 H 5.548965 1.788032 2.873568 2.522113 2.825541 16 17 18 19 16 C 0.000000 17 C 2.849998 0.000000 18 H 1.085367 3.916851 0.000000 19 H 2.697751 1.086170 3.732611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509994 0.6980357 0.5956725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2709534638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610481675540E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061466 -0.000962235 0.000377544 2 6 0.001682553 -0.000181823 0.000979720 3 6 -0.000576976 -0.002605631 -0.002016278 4 6 -0.001424156 0.001082251 -0.002070959 5 6 0.000864513 0.000707884 0.001037979 6 6 -0.000591161 0.001038339 0.000069286 7 1 -0.000465695 0.000104138 0.000414334 8 1 0.000024896 0.000056147 0.000055932 9 1 0.000103316 -0.000032921 0.000044780 10 1 0.000025218 0.000049155 0.000039058 11 1 0.000035608 0.000000518 0.000016132 12 1 0.000221626 0.000136494 -0.000412978 13 8 -0.010452779 0.004919557 0.009589621 14 16 -0.007488707 -0.004547219 0.007895049 15 8 -0.000234337 0.001236797 0.000854452 16 6 0.011135705 -0.003103366 -0.009034372 17 6 0.006854219 0.002703227 -0.007304614 18 1 0.000733167 -0.000277835 -0.000868254 19 1 -0.000385545 -0.000323476 0.000333568 ------------------------------------------------------------------- Cartesian Forces: Max 0.011135705 RMS 0.003552749 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016226829 at pt 11 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80746 # 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 -3.057897 0.268293 -0.571400 2 6 0 -2.167354 1.196777 -0.120151 3 6 0 -0.932592 0.801259 0.518879 4 6 0 -0.637568 -0.598722 0.651483 5 6 0 -1.608740 -1.549756 0.148783 6 6 0 -2.769083 -1.132533 -0.431347 7 1 0 0.803049 1.593110 1.590641 8 1 0 -3.993575 0.558926 -1.043184 9 1 0 -2.366447 2.263530 -0.225658 10 1 0 -1.382876 -2.609224 0.258530 11 1 0 -3.503528 -1.847702 -0.802841 12 1 0 0.864459 -2.082564 1.101967 13 8 0 1.360251 1.207133 -0.486472 14 16 0 1.915412 -0.177239 -0.563975 15 8 0 3.205455 -0.642032 -0.144530 16 6 0 0.065507 1.744827 0.806939 17 6 0 0.627894 -1.025566 1.070674 18 1 0 -0.045460 2.780548 0.499408 19 1 0 1.180655 -0.484977 1.833963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363369 0.000000 3 C 2.447383 1.445487 0.000000 4 C 2.846954 2.481830 1.436861 0.000000 5 C 2.433931 2.815638 2.474150 1.449257 0.000000 6 C 1.437130 2.425820 2.831109 2.449659 1.362726 7 H 4.619141 3.450678 2.188184 2.785951 4.215837 8 H 1.087447 2.143345 3.445053 3.933806 3.399230 9 H 2.139769 1.090290 2.179108 3.457005 3.905826 10 H 3.431411 3.904413 3.449917 2.179911 1.088821 11 H 2.174762 3.394154 3.920925 3.448005 2.141164 12 H 4.869452 4.630284 3.447581 2.158890 2.703545 13 O 4.517595 3.546589 2.536256 2.923583 4.101085 14 S 4.993231 4.330575 3.200181 2.858793 3.848568 15 O 6.343539 5.678810 4.432451 3.924836 4.907796 16 C 3.719627 2.479016 1.403389 2.451674 3.753738 17 C 4.237398 3.764344 2.465134 1.399755 2.475316 18 H 4.066058 2.719305 2.169094 3.434120 4.617176 19 H 4.931380 4.225639 2.801725 2.171896 3.428456 6 7 8 9 10 6 C 0.000000 7 H 4.927239 0.000000 8 H 2.175950 5.569037 0.000000 9 H 3.426027 3.714042 2.494307 0.000000 10 H 2.139653 4.920609 4.306667 4.994555 0.000000 11 H 1.090360 6.009538 2.467746 4.304454 2.490700 12 H 4.056628 3.708524 5.931242 5.575829 2.457493 13 O 4.746417 2.184914 5.421583 3.882304 4.758609 14 S 4.782747 3.002309 5.973920 4.940257 4.179686 15 O 6.001496 3.711904 7.353633 6.284502 5.008501 16 C 4.224624 1.086819 4.615784 2.692529 4.621290 17 C 3.715772 2.675539 5.323251 4.633003 2.685283 18 H 4.857636 1.822296 4.785688 2.485963 5.558448 19 H 4.599064 2.126085 6.011687 4.937435 3.683220 11 12 13 14 15 11 H 0.000000 12 H 4.771034 0.000000 13 O 5.752257 3.686605 0.000000 14 S 5.675599 2.740461 1.493552 0.000000 15 O 6.848172 3.018137 2.634599 1.433937 0.000000 16 C 5.313725 3.921006 1.907456 2.999316 4.057297 17 C 4.610273 1.083598 2.818865 2.247096 2.875350 18 H 5.922397 4.984063 2.328866 3.704633 4.764153 19 H 5.545388 1.785520 2.877484 2.526793 2.835298 16 17 18 19 16 C 0.000000 17 C 2.839176 0.000000 18 H 1.086097 3.907206 0.000000 19 H 2.696361 1.086458 3.734709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0625470 0.7001063 0.5966868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5354136168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852006346071E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.30D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150158 -0.001612701 0.000547694 2 6 0.002482308 -0.000269751 0.001654005 3 6 -0.001050501 -0.003863999 -0.003121503 4 6 -0.002306820 0.001479684 -0.003215123 5 6 0.001324579 0.001101333 0.001650607 6 6 -0.000995474 0.001632696 0.000043154 7 1 -0.000708333 0.000194156 0.000707878 8 1 0.000044331 0.000086362 0.000062726 9 1 0.000150714 -0.000052996 0.000063662 10 1 0.000040421 0.000075390 0.000046457 11 1 0.000063262 -0.000006355 0.000008779 12 1 0.000306885 0.000203778 -0.000582085 13 8 -0.016343029 0.008540155 0.014783449 14 16 -0.010988706 -0.007584266 0.011622986 15 8 -0.000105256 0.001616285 0.001364534 16 6 0.017356215 -0.004867327 -0.014065092 17 6 0.010456802 0.004222273 -0.010950416 18 1 0.001038357 -0.000401342 -0.001223645 19 1 -0.000615598 -0.000493375 0.000601934 ------------------------------------------------------------------- Cartesian Forces: Max 0.017356215 RMS 0.005487520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008380603 at pt 15 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07666 # 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 -3.058076 0.266501 -0.570813 2 6 0 -2.164735 1.196486 -0.118307 3 6 0 -0.933781 0.797075 0.515482 4 6 0 -0.640119 -0.597145 0.647981 5 6 0 -1.607341 -1.548575 0.150575 6 6 0 -2.770177 -1.130751 -0.431313 7 1 0 0.795461 1.595472 1.601741 8 1 0 -3.992923 0.560035 -1.042472 9 1 0 -2.364597 2.262868 -0.224885 10 1 0 -1.382378 -2.608260 0.259047 11 1 0 -3.502712 -1.847878 -0.802828 12 1 0 0.868233 -2.079971 1.094769 13 8 0 1.346898 1.214413 -0.474456 14 16 0 1.911029 -0.180421 -0.559344 15 8 0 3.205466 -0.640813 -0.143401 16 6 0 0.084282 1.739559 0.791518 17 6 0 0.639125 -1.021033 1.058897 18 1 0 -0.032578 2.775561 0.484143 19 1 0 1.173168 -0.490791 1.843058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366635 0.000000 3 C 2.444213 1.440995 0.000000 4 C 2.842158 2.475634 1.430960 0.000000 5 C 2.433009 2.813955 2.467573 1.445043 0.000000 6 C 1.433408 2.424987 2.825824 2.446785 1.365781 7 H 4.619080 3.446812 2.192641 2.788928 4.214780 8 H 1.087457 2.145092 3.441186 3.929121 3.400088 9 H 2.141509 1.090172 2.178056 3.451869 3.904037 10 H 3.429414 3.902637 3.444316 2.178715 1.088718 11 H 2.173047 3.395130 3.915754 3.444360 2.142660 12 H 4.867853 4.626621 3.443867 2.161832 2.702286 13 O 4.506841 3.529693 2.521040 2.913734 4.092957 14 S 4.989176 4.324609 3.194322 2.853007 3.841193 15 O 6.343332 5.675858 4.431142 3.926413 4.906483 16 C 3.728305 2.486119 1.414540 2.450622 3.752895 17 C 4.240637 3.763620 2.464722 1.408900 2.479912 18 H 4.069638 2.720757 2.174294 3.430903 4.614032 19 H 4.929877 4.223204 2.803621 2.174288 3.422665 6 7 8 9 10 6 C 0.000000 7 H 4.927410 0.000000 8 H 2.174254 5.567101 0.000000 9 H 3.423997 3.710518 2.493899 0.000000 10 H 2.141405 4.921095 4.306622 4.992679 0.000000 11 H 1.090369 6.009401 2.468964 4.304365 2.490296 12 H 4.058075 3.710957 5.930284 5.572516 2.458205 13 O 4.738350 2.181715 5.409671 3.864809 4.753925 14 S 4.778410 3.011408 5.969785 4.935839 4.172613 15 O 6.002603 3.722179 7.353038 6.282007 5.008107 16 C 4.228702 1.087657 4.623677 2.702580 4.619323 17 C 3.722379 2.676793 5.326481 4.631896 2.691752 18 H 4.857136 1.824084 4.787843 2.490761 5.555012 19 H 4.596985 2.133868 6.009909 4.937085 3.677443 11 12 13 14 15 11 H 0.000000 12 H 4.770734 0.000000 13 O 5.744926 3.680292 0.000000 14 S 5.669946 2.726134 1.506987 0.000000 15 O 6.847738 3.011130 2.646835 1.435457 0.000000 16 C 5.317722 3.910926 1.863510 2.974585 4.035101 17 C 4.615681 1.084032 2.801666 2.223302 2.859405 18 H 5.922357 4.975993 2.293262 3.688401 4.748721 19 H 5.541322 1.782811 2.882494 2.532253 2.845833 16 17 18 19 16 C 0.000000 17 C 2.828464 0.000000 18 H 1.086939 3.898160 0.000000 19 H 2.695527 1.086861 3.737583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0734071 0.7020645 0.5976036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7825083906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120220345514E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267554 -0.002358907 0.000735829 2 6 0.003296185 -0.000306076 0.002435307 3 6 -0.001577472 -0.004978571 -0.004378640 4 6 -0.003210234 0.001654572 -0.004485722 5 6 0.001830263 0.001481328 0.002332918 6 6 -0.001482383 0.002270934 0.000005870 7 1 -0.000991397 0.000324779 0.000981107 8 1 0.000068934 0.000119370 0.000061452 9 1 0.000196463 -0.000071541 0.000078901 10 1 0.000051928 0.000097523 0.000047640 11 1 0.000094782 -0.000016639 -0.000003441 12 1 0.000398455 0.000268819 -0.000758614 13 8 -0.022639790 0.012879395 0.020314406 14 16 -0.014535149 -0.011165967 0.015418455 15 8 0.000088497 0.001983025 0.001927097 16 6 0.024045388 -0.006768104 -0.019450753 17 6 0.014191103 0.005781818 -0.014604793 18 1 0.001309848 -0.000513254 -0.001525608 19 1 -0.000867866 -0.000682503 0.000868590 ------------------------------------------------------------------- Cartesian Forces: Max 0.024045388 RMS 0.007554639 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 = 0.000001684 at pt 25 Maximum DWI gradient std dev = 0.005518039 at pt 12 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.34587 # 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 -3.058303 0.264600 -0.570231 2 6 0 -2.162174 1.196272 -0.116338 3 6 0 -0.935063 0.793195 0.511981 4 6 0 -0.642675 -0.595915 0.644402 5 6 0 -1.605905 -1.547433 0.152427 6 6 0 -2.771373 -1.128950 -0.431314 7 1 0 0.787156 1.598521 1.612093 8 1 0 -3.992215 0.561152 -1.041963 9 1 0 -2.362843 2.262245 -0.224190 10 1 0 -1.381942 -2.607392 0.259429 11 1 0 -3.501835 -1.848103 -0.802926 12 1 0 0.871920 -2.077486 1.087779 13 8 0 1.333490 1.222300 -0.462444 14 16 0 1.906783 -0.183810 -0.554845 15 8 0 3.205571 -0.639684 -0.142247 16 6 0 0.103219 1.734242 0.776064 17 6 0 0.650226 -1.016546 1.047501 18 1 0 -0.020747 2.770940 0.470359 19 1 0 1.165367 -0.496833 1.851891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370066 0.000000 3 C 2.441054 1.436335 0.000000 4 C 2.837443 2.469724 1.425711 0.000000 5 C 2.432110 2.812399 2.461269 1.440568 0.000000 6 C 1.429549 2.424250 2.820723 2.443899 1.369013 7 H 4.618381 3.442067 2.196551 2.792203 4.213596 8 H 1.087504 2.146907 3.437261 3.924544 3.401055 9 H 2.143360 1.090045 2.176835 3.447101 3.902363 10 H 3.427370 3.901003 3.439110 2.177329 1.088633 11 H 2.171263 3.396221 3.910723 3.440571 2.144214 12 H 4.866315 4.623107 3.440573 2.164633 2.701010 13 O 4.496294 3.512853 2.505986 2.904522 4.085282 14 S 4.985318 4.318950 3.188847 2.847414 3.833886 15 O 6.343266 5.673102 4.430124 3.928070 4.905215 16 C 3.737323 2.493551 1.425952 2.450169 3.752255 17 C 4.244006 3.763068 2.464769 1.418102 2.484577 18 H 4.073243 2.722039 2.179261 3.428235 4.611089 19 H 4.928068 4.220552 2.805590 2.176434 3.416414 6 7 8 9 10 6 C 0.000000 7 H 4.927245 0.000000 8 H 2.172508 5.564399 0.000000 9 H 3.421987 3.706071 2.493456 0.000000 10 H 2.143230 4.921829 4.306602 4.990934 0.000000 11 H 1.090345 6.008909 2.470247 4.304323 2.489792 12 H 4.059673 3.714179 5.929420 5.569400 2.459036 13 O 4.730671 2.178010 5.397786 3.847223 4.749865 14 S 4.774274 3.020909 5.965772 4.931757 4.165634 15 O 6.003898 3.733096 7.352525 6.279740 5.007843 16 C 4.233073 1.088639 4.631840 2.713072 4.617619 17 C 3.729191 2.678823 5.329845 4.631010 2.698436 18 H 4.856757 1.825056 4.789868 2.495312 5.551918 19 H 4.594618 2.142675 6.007860 4.936688 3.671401 11 12 13 14 15 11 H 0.000000 12 H 4.770442 0.000000 13 O 5.737916 3.674892 0.000000 14 S 5.664324 2.712041 1.521299 0.000000 15 O 6.847340 3.004358 2.659736 1.436979 0.000000 16 C 5.321920 3.900941 1.819218 2.950099 4.012905 17 C 4.621166 1.084603 2.785537 2.199977 2.843820 18 H 5.922397 4.968430 2.258842 3.673822 4.734635 19 H 5.536855 1.780013 2.887877 2.537728 2.856471 16 17 18 19 16 C 0.000000 17 C 2.817753 0.000000 18 H 1.087917 3.889518 0.000000 19 H 2.695044 1.087436 3.740833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0837434 0.7039545 0.5984471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0201861021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165965471134E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380133 -0.003020620 0.000946478 2 6 0.003972187 -0.000282299 0.003184225 3 6 -0.001883033 -0.005607492 -0.005635663 4 6 -0.003785889 0.001472762 -0.005700466 5 6 0.002266703 0.001760592 0.002962168 6 6 -0.001953325 0.002807365 -0.000001124 7 1 -0.001257040 0.000468223 0.001144999 8 1 0.000095342 0.000151754 0.000056142 9 1 0.000234080 -0.000083799 0.000091082 10 1 0.000054386 0.000109897 0.000045223 11 1 0.000124031 -0.000029003 -0.000015825 12 1 0.000503332 0.000327891 -0.000947202 13 8 -0.028366447 0.017207650 0.025457825 14 16 -0.017861474 -0.014729346 0.018938546 15 8 0.000261425 0.002377463 0.002467665 16 6 0.030124839 -0.008641329 -0.024477165 17 6 0.017415483 0.007164469 -0.017825101 18 1 0.001519538 -0.000601609 -0.001742620 19 1 -0.001084005 -0.000852567 0.001050813 ------------------------------------------------------------------- Cartesian Forces: Max 0.030124839 RMS 0.009461683 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 = 0.000004941 at pt 27 Maximum DWI gradient std dev = 0.004460854 at pt 25 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61510 # 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 -3.058553 0.262680 -0.569617 2 6 0 -2.159697 1.196128 -0.114291 3 6 0 -0.936215 0.789766 0.508356 4 6 0 -0.645008 -0.595101 0.640754 5 6 0 -1.604481 -1.546359 0.154305 6 6 0 -2.772626 -1.127186 -0.431305 7 1 0 0.778459 1.602070 1.621268 8 1 0 -3.991456 0.562296 -1.041580 9 1 0 -2.361160 2.261673 -0.223532 10 1 0 -1.381601 -2.606634 0.259729 11 1 0 -3.500922 -1.848370 -0.803080 12 1 0 0.875774 -2.075046 1.080605 13 8 0 1.320076 1.230650 -0.450376 14 16 0 1.902559 -0.187371 -0.550376 15 8 0 3.205712 -0.638557 -0.141065 16 6 0 0.122188 1.728774 0.760502 17 6 0 0.661115 -1.012092 1.036330 18 1 0 -0.009700 2.766562 0.457726 19 1 0 1.157573 -0.502941 1.860029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373531 0.000000 3 C 2.438065 1.431687 0.000000 4 C 2.833017 2.464321 1.421333 0.000000 5 C 2.431257 2.810986 2.455486 1.436006 0.000000 6 C 1.425697 2.423626 2.816038 2.441144 1.372300 7 H 4.616990 3.436527 2.199663 2.795572 4.212243 8 H 1.087579 2.148709 3.433444 3.920272 3.402090 9 H 2.145251 1.089912 2.175463 3.442866 3.900824 10 H 3.425338 3.899528 3.434489 2.175779 1.088564 11 H 2.169500 3.397394 3.906065 3.436799 2.145760 12 H 4.864886 4.619787 3.437720 2.167136 2.699853 13 O 4.485930 3.496135 2.490862 2.895770 4.078045 14 S 4.981520 4.313486 3.183449 2.841677 3.826585 15 O 6.343256 5.670485 4.429155 3.929525 4.904009 16 C 3.746433 2.501194 1.437195 2.450168 3.751714 17 C 4.247356 3.762598 2.465139 1.426996 2.489244 18 H 4.076808 2.723225 2.183739 3.426061 4.608327 19 H 4.925959 4.217707 2.807501 2.178169 3.409862 6 7 8 9 10 6 C 0.000000 7 H 4.926672 0.000000 8 H 2.170791 5.560933 0.000000 9 H 3.420064 3.700753 2.492980 0.000000 10 H 2.145051 4.922685 4.306608 4.989337 0.000000 11 H 1.090293 6.008003 2.471603 4.304345 2.489187 12 H 4.061419 3.717925 5.928673 5.566475 2.460114 13 O 4.723342 2.173248 5.385962 3.829616 4.746372 14 S 4.770197 3.030138 5.961770 4.927874 4.158702 15 O 6.005291 3.744032 7.352021 6.277595 5.007734 16 C 4.237553 1.089800 4.640069 2.723843 4.616049 17 C 3.736011 2.681373 5.333182 4.630220 2.705247 18 H 4.856481 1.825121 4.791773 2.499678 5.549103 19 H 4.591988 2.152162 6.005545 4.936172 3.665227 11 12 13 14 15 11 H 0.000000 12 H 4.770232 0.000000 13 O 5.731212 3.670004 0.000000 14 S 5.658656 2.697721 1.536252 0.000000 15 O 6.846960 2.997430 2.673057 1.438510 0.000000 16 C 5.326131 3.890938 1.774624 2.925702 3.990639 17 C 4.626591 1.085316 2.770273 2.176920 2.828561 18 H 5.922488 4.961170 2.225304 3.660427 4.721468 19 H 5.532080 1.777197 2.893046 2.542566 2.866643 16 17 18 19 16 C 0.000000 17 C 2.806932 0.000000 18 H 1.089070 3.881108 0.000000 19 H 2.694723 1.088203 3.744146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0937329 0.7058177 0.5992415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2559223102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220772431145E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457917 -0.003448547 0.001181312 2 6 0.004404152 -0.000211050 0.003778860 3 6 -0.001767727 -0.005621545 -0.006753108 4 6 -0.003810455 0.000962418 -0.006719438 5 6 0.002540166 0.001880712 0.003433946 6 6 -0.002317023 0.003132744 0.000057104 7 1 -0.001451769 0.000593791 0.001153551 8 1 0.000119614 0.000180260 0.000052067 9 1 0.000259305 -0.000087483 0.000102614 10 1 0.000045261 0.000109957 0.000043406 11 1 0.000145640 -0.000041347 -0.000023577 12 1 0.000621189 0.000377700 -0.001142450 13 8 -0.032680737 0.020837405 0.029562602 14 16 -0.020782655 -0.017780131 0.021948792 15 8 0.000334430 0.002833002 0.002924866 16 6 0.034684966 -0.010301166 -0.028511165 17 6 0.019684737 0.008216402 -0.020331268 18 1 0.001647843 -0.000659110 -0.001860199 19 1 -0.001219020 -0.000974011 0.001102083 ------------------------------------------------------------------- Cartesian Forces: Max 0.034684966 RMS 0.010965854 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 = 0.000006884 at pt 28 Maximum DWI gradient std dev = 0.003721027 at pt 25 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88433 # 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 -3.058804 0.260811 -0.568938 2 6 0 -2.157321 1.196045 -0.112201 3 6 0 -0.937068 0.786845 0.504579 4 6 0 -0.646954 -0.594709 0.637019 5 6 0 -1.603109 -1.545378 0.156182 6 6 0 -2.773901 -1.125500 -0.431248 7 1 0 0.769651 1.605952 1.628981 8 1 0 -3.990650 0.563482 -1.041253 9 1 0 -2.359534 2.261162 -0.222866 10 1 0 -1.381384 -2.605996 0.259999 11 1 0 -3.499999 -1.848674 -0.803240 12 1 0 0.879985 -2.072595 1.072965 13 8 0 1.306727 1.239343 -0.438229 14 16 0 1.898251 -0.191086 -0.545842 15 8 0 3.205838 -0.637354 -0.139848 16 6 0 0.141061 1.723098 0.744807 17 6 0 0.671769 -1.007652 1.025227 18 1 0 0.000717 2.762365 0.446007 19 1 0 1.150027 -0.509007 1.867172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376933 0.000000 3 C 2.435347 1.427193 0.000000 4 C 2.829004 2.459540 1.417885 0.000000 5 C 2.430466 2.809729 2.450358 1.431505 0.000000 6 C 1.421965 2.423125 2.811902 2.438613 1.375546 7 H 4.614902 3.430292 2.201841 2.798869 4.210702 8 H 1.087671 2.150435 3.429847 3.916414 3.403159 9 H 2.147126 1.089776 2.173982 3.439234 3.899436 10 H 3.423369 3.898220 3.430540 2.174122 1.088508 11 H 2.167828 3.398622 3.901918 3.433167 2.147247 12 H 4.863608 4.616693 3.435279 2.169272 2.698927 13 O 4.475765 3.479626 2.475532 2.887348 4.071258 14 S 4.977663 4.308113 3.177855 2.835514 3.819223 15 O 6.343229 5.667944 4.428013 3.930566 4.902868 16 C 3.755442 2.508945 1.447978 2.450472 3.751205 17 C 4.250592 3.762150 2.465694 1.435360 2.493884 18 H 4.080264 2.724350 2.187590 3.424311 4.605747 19 H 4.923566 4.214696 2.809245 2.179395 3.403132 6 7 8 9 10 6 C 0.000000 7 H 4.925661 0.000000 8 H 2.169157 5.556740 0.000000 9 H 3.418275 3.694650 2.492471 0.000000 10 H 2.146810 4.923573 4.306636 4.987901 0.000000 11 H 1.090219 6.006667 2.473032 4.304445 2.488481 12 H 4.063315 3.721967 5.928061 5.563732 2.461548 13 O 4.716361 2.167074 5.374256 3.812082 4.743427 14 S 4.766053 3.038575 5.957680 4.924080 4.151767 15 O 6.006704 3.754488 7.351461 6.275481 5.007798 16 C 4.242006 1.091152 4.648199 2.734754 4.614534 17 C 3.742706 2.684218 5.336380 4.629436 2.712142 18 H 4.856292 1.824274 4.793541 2.503873 5.546539 19 H 4.589118 2.162053 6.002976 4.935495 3.659017 11 12 13 14 15 11 H 0.000000 12 H 4.770172 0.000000 13 O 5.724832 3.665345 0.000000 14 S 5.652871 2.682811 1.551647 0.000000 15 O 6.846578 2.990055 2.686568 1.440060 0.000000 16 C 5.330227 3.880848 1.729847 2.901308 3.968275 17 C 4.631874 1.086157 2.755697 2.153903 2.813544 18 H 5.922610 4.954092 2.192517 3.647913 4.708940 19 H 5.527074 1.774400 2.897612 2.546281 2.875928 16 17 18 19 16 C 0.000000 17 C 2.795940 0.000000 18 H 1.090437 3.872833 0.000000 19 H 2.694440 1.089150 3.747331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1035296 0.7076884 0.6000071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4955800705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281950780144E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486207 -0.003583216 0.001437131 2 6 0.004570118 -0.000113726 0.004158028 3 6 -0.001204225 -0.005129315 -0.007654116 4 6 -0.003274420 0.000274281 -0.007494075 5 6 0.002619952 0.001829546 0.003699933 6 6 -0.002526560 0.003214637 0.000194842 7 1 -0.001546148 0.000680177 0.001016736 8 1 0.000138631 0.000202593 0.000053575 9 1 0.000270854 -0.000083078 0.000116258 10 1 0.000025226 0.000098396 0.000045997 11 1 0.000156359 -0.000051499 -0.000023413 12 1 0.000744009 0.000414575 -0.001330276 13 8 -0.035070352 0.023334993 0.032185325 14 16 -0.023200609 -0.020057449 0.024338676 15 8 0.000263107 0.003361427 0.003269731 16 6 0.037218485 -0.011543852 -0.031122505 17 6 0.020873321 0.008867824 -0.022036422 18 1 0.001684484 -0.000680471 -0.001878728 19 1 -0.001256028 -0.001035844 0.001023301 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218485 RMS 0.011933123 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 = 0.000007631 at pt 19 Maximum DWI gradient std dev = 0.003119968 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15357 # 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 -3.059043 0.259041 -0.568162 2 6 0 -2.155043 1.196017 -0.110084 3 6 0 -0.937500 0.784417 0.500606 4 6 0 -0.648413 -0.594702 0.633147 5 6 0 -1.601811 -1.544509 0.158045 6 6 0 -2.775177 -1.123916 -0.431105 7 1 0 0.760955 1.610036 1.635091 8 1 0 -3.989800 0.564721 -1.040913 9 1 0 -2.357956 2.260719 -0.222139 10 1 0 -1.381320 -2.605487 0.260291 11 1 0 -3.499090 -1.849007 -0.803360 12 1 0 0.884699 -2.070099 1.064650 13 8 0 1.293549 1.248290 -0.426025 14 16 0 1.893758 -0.194960 -0.541152 15 8 0 3.205903 -0.636001 -0.138586 16 6 0 0.159709 1.717222 0.729004 17 6 0 0.682219 -1.003210 1.014032 18 1 0 0.010556 2.758339 0.435055 19 1 0 1.142901 -0.514982 1.873134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380208 0.000000 3 C 2.432947 1.422944 0.000000 4 C 2.825448 2.455402 1.415311 0.000000 5 C 2.429752 2.808636 2.445925 1.427174 0.000000 6 C 1.418427 2.422748 2.808358 2.436355 1.378689 7 H 4.612147 3.423462 2.203055 2.801978 4.208977 8 H 1.087769 2.152048 3.426526 3.913005 3.404238 9 H 2.148946 1.089643 2.172446 3.436201 3.898211 10 H 3.421493 3.897083 3.427269 2.172425 1.088460 11 H 2.166293 3.399892 3.898332 3.429751 2.148647 12 H 4.862517 4.613842 3.433192 2.171042 2.698316 13 O 4.465857 3.463429 2.459960 2.879181 4.064970 14 S 4.973639 4.302723 3.171823 2.828675 3.811714 15 O 6.343120 5.665407 4.426503 3.931033 4.901785 16 C 3.764212 2.516704 1.458135 2.450967 3.750711 17 C 4.253664 3.761687 2.466314 1.443098 2.498502 18 H 4.083549 2.725408 2.190771 3.422918 4.603364 19 H 4.920911 4.211544 2.810754 2.180075 3.396307 6 7 8 9 10 6 C 0.000000 7 H 4.924215 0.000000 8 H 2.167641 5.551878 0.000000 9 H 3.416650 3.687858 2.491930 0.000000 10 H 2.148469 4.924434 4.306683 4.986634 0.000000 11 H 1.090129 6.004915 2.474532 4.304632 2.487683 12 H 4.065371 3.726139 5.927597 5.561170 2.463427 13 O 4.709769 2.159333 5.362754 3.794743 4.741050 14 S 4.761725 3.045864 5.953413 4.920285 4.144766 15 O 6.008073 3.764091 7.350786 6.273315 5.008053 16 C 4.246348 1.092694 4.656102 2.745668 4.613055 17 C 3.749210 2.687187 5.339378 4.628608 2.719119 18 H 4.856176 1.822577 4.795132 2.507863 5.544231 19 H 4.586028 2.172154 6.000170 4.934641 3.652829 11 12 13 14 15 11 H 0.000000 12 H 4.770319 0.000000 13 O 5.718831 3.660734 0.000000 14 S 5.646896 2.667010 1.567315 0.000000 15 O 6.846184 2.982012 2.700050 1.441631 0.000000 16 C 5.334130 3.870668 1.685107 2.876919 3.945842 17 C 4.636985 1.087112 2.741668 2.130655 2.798634 18 H 5.922746 4.947154 2.160504 3.636125 4.696897 19 H 5.521895 1.771638 2.901372 2.548524 2.884032 16 17 18 19 16 C 0.000000 17 C 2.784782 0.000000 18 H 1.092052 3.864660 0.000000 19 H 2.694149 1.090253 3.750321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1132588 0.7095947 0.6007600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7433605051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346357237524E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464008 -0.003441823 0.001707144 2 6 0.004508653 -0.000010907 0.004314731 3 6 -0.000300999 -0.004349785 -0.008318125 4 6 -0.002310500 -0.000421972 -0.008045255 5 6 0.002528805 0.001630162 0.003760702 6 6 -0.002576804 0.003080125 0.000408922 7 1 -0.001536411 0.000718775 0.000781034 8 1 0.000150460 0.000217478 0.000063355 9 1 0.000269609 -0.000072664 0.000134183 10 1 -0.000002864 0.000077920 0.000055525 11 1 0.000155046 -0.000057653 -0.000013572 12 1 0.000859297 0.000435138 -0.001494009 13 8 -0.035303241 0.024513187 0.033065301 14 16 -0.025066997 -0.021511397 0.026064341 15 8 0.000039811 0.003955153 0.003503094 16 6 0.037548442 -0.012166266 -0.032053980 17 6 0.021076196 0.009108305 -0.022971387 18 1 0.001627035 -0.000661358 -0.001806626 19 1 -0.001201532 -0.001042418 0.000844622 ------------------------------------------------------------------- Cartesian Forces: Max 0.037548442 RMS 0.012317015 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 = 0.000007771 at pt 29 Maximum DWI gradient std dev = 0.002780069 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42280 # 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 -3.059258 0.257403 -0.567250 2 6 0 -2.152844 1.196037 -0.107943 3 6 0 -0.937423 0.782420 0.496363 4 6 0 -0.649311 -0.595027 0.629052 5 6 0 -1.600594 -1.543768 0.159891 6 6 0 -2.776441 -1.122445 -0.430840 7 1 0 0.752528 1.614228 1.639579 8 1 0 -3.988908 0.566025 -1.040490 9 1 0 -2.356414 2.260346 -0.221288 10 1 0 -1.381434 -2.605118 0.260665 11 1 0 -3.498222 -1.849358 -0.803390 12 1 0 0.890042 -2.067536 1.055467 13 8 0 1.280693 1.257425 -0.413835 14 16 0 1.888972 -0.199033 -0.536204 15 8 0 3.205858 -0.634417 -0.137255 16 6 0 0.177978 1.711216 0.713181 17 6 0 0.692552 -0.998744 1.002551 18 1 0 0.019789 2.754525 0.424782 19 1 0 1.136310 -0.520873 1.877809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383323 0.000000 3 C 2.430864 1.418983 0.000000 4 C 2.822343 2.451874 1.413498 0.000000 5 C 2.429125 2.807711 2.442163 1.423081 0.000000 6 C 1.415123 2.422497 2.805388 2.434383 1.381698 7 H 4.608772 3.416124 2.203357 2.804840 4.207089 8 H 1.087866 2.153529 3.423493 3.910028 3.405317 9 H 2.150689 1.089515 2.170904 3.433720 3.897158 10 H 3.419731 3.896116 3.424633 2.170755 1.088417 11 H 2.164923 3.401193 3.895292 3.426591 2.149950 12 H 4.861638 4.611245 3.431395 2.172491 2.698084 13 O 4.456317 3.447683 2.444204 2.871256 4.059268 14 S 4.969334 4.297197 3.165115 2.820906 3.803936 15 O 6.342864 5.662783 4.424441 3.930789 4.900734 16 C 3.772635 2.524359 1.467580 2.451580 3.750249 17 C 4.256556 3.761189 2.466899 1.450202 2.503127 18 H 4.086598 2.726357 2.193303 3.421831 4.601210 19 H 4.918010 4.208269 2.811999 2.180215 3.389425 6 7 8 9 10 6 C 0.000000 7 H 4.922360 0.000000 8 H 2.166260 5.546414 0.000000 9 H 3.415203 3.680464 2.491355 0.000000 10 H 2.150010 4.925249 4.306748 4.985540 0.000000 11 H 1.090029 6.002782 2.476099 4.304908 2.486800 12 H 4.067603 3.730346 5.927295 5.558790 2.465828 13 O 4.703659 2.150064 5.351582 3.777761 4.739315 14 S 4.757086 3.051795 5.948873 4.916403 4.137608 15 O 6.009348 3.772581 7.349935 6.271011 5.008517 16 C 4.250530 1.094408 4.663664 2.756432 4.611646 17 C 3.755506 2.690172 5.342152 4.627704 2.726215 18 H 4.856119 1.820142 4.796478 2.511566 5.542214 19 H 4.582725 2.182361 5.997139 4.933611 3.646679 11 12 13 14 15 11 H 0.000000 12 H 4.770724 0.000000 13 O 5.713307 3.656066 0.000000 14 S 5.640640 2.650015 1.583113 0.000000 15 O 6.845765 2.973116 2.713268 1.443228 0.000000 16 C 5.337801 3.860461 1.640753 2.852633 3.923428 17 C 4.641934 1.088172 2.728069 2.106828 2.783630 18 H 5.922883 4.940382 2.129429 3.625030 4.685280 19 H 5.516574 1.768914 2.904276 2.549026 2.890743 16 17 18 19 16 C 0.000000 17 C 2.773519 0.000000 18 H 1.093934 3.856612 0.000000 19 H 2.693879 1.091493 3.753151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1230228 0.7115630 0.6015135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0021361915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410758339876E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397483 -0.003079373 0.001982948 2 6 0.004277605 0.000080602 0.004268573 3 6 0.000776438 -0.003494568 -0.008750345 4 6 -0.001092117 -0.001002050 -0.008421344 5 6 0.002313585 0.001321599 0.003640341 6 6 -0.002484575 0.002781909 0.000688266 7 1 -0.001436183 0.000710567 0.000505134 8 1 0.000154044 0.000224296 0.000082834 9 1 0.000257291 -0.000058608 0.000157825 10 1 -0.000035208 0.000051833 0.000073303 11 1 0.000141760 -0.000058569 0.000006964 12 1 0.000953601 0.000436136 -0.001618503 13 8 -0.033306133 0.024336401 0.032053948 14 16 -0.026344008 -0.022207553 0.027088612 15 8 -0.000318507 0.004596202 0.003643780 16 6 0.035671635 -0.011987385 -0.031152104 17 6 0.020463395 0.008953734 -0.023199986 18 1 0.001478896 -0.000599332 -0.001654878 19 1 -0.001074036 -0.001005842 0.000604633 ------------------------------------------------------------------- Cartesian Forces: Max 0.035671635 RMS 0.012117965 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= -0.0011083023 Current lowest Hessian eigenvalue = 0.0002120250 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007733 at pt 29 Maximum DWI gradient std dev = 0.002569127 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69202 # 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 -3.059440 0.255916 -0.566148 2 6 0 -2.150691 1.196099 -0.105767 3 6 0 -0.936763 0.780768 0.491740 4 6 0 -0.649579 -0.595636 0.624588 5 6 0 -1.599450 -1.543169 0.161726 6 6 0 -2.777688 -1.121088 -0.430400 7 1 0 0.744460 1.618469 1.642527 8 1 0 -3.987979 0.567414 -1.039893 9 1 0 -2.354897 2.260045 -0.220225 10 1 0 -1.381755 -2.604901 0.261195 11 1 0 -3.497426 -1.849712 -0.803255 12 1 0 0.896146 -2.064899 1.045189 13 8 0 1.268387 1.266702 -0.401789 14 16 0 1.883751 -0.203384 -0.530874 15 8 0 3.205649 -0.632495 -0.135814 16 6 0 0.195654 1.705224 0.697505 17 6 0 0.702912 -0.994226 0.990536 18 1 0 0.028317 2.751011 0.415156 19 1 0 1.130337 -0.526748 1.881115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386260 0.000000 3 C 2.429064 1.415322 0.000000 4 C 2.819650 2.448892 1.412308 0.000000 5 C 2.428596 2.806957 2.439006 1.419266 0.000000 6 C 1.412074 2.422367 2.802927 2.432683 1.384561 7 H 4.604829 3.408347 2.202854 2.807456 4.205074 8 H 1.087957 2.154869 3.420722 3.907442 3.406394 9 H 2.152342 1.089395 2.169391 3.431725 3.896284 10 H 3.418098 3.895320 3.422561 2.169166 1.088374 11 H 2.163728 3.402521 3.892741 3.423693 2.151155 12 H 4.860993 4.608907 3.429823 2.173684 2.698279 13 O 4.447335 3.432595 2.428418 2.863625 4.054308 14 S 4.964608 4.291386 3.157467 2.811888 3.795709 15 O 6.342381 5.659950 4.421619 3.929675 4.899677 16 C 3.780601 2.531756 1.476254 2.452283 3.749868 17 C 4.259274 3.760646 2.467375 1.456717 2.507815 18 H 4.089339 2.727121 2.195245 3.421030 4.599329 19 H 4.914864 4.204884 2.812981 2.179840 3.382476 6 7 8 9 10 6 C 0.000000 7 H 4.920134 0.000000 8 H 2.165023 5.540404 0.000000 9 H 3.413940 3.672531 2.490745 0.000000 10 H 2.151425 4.926025 4.306833 4.984623 0.000000 11 H 1.089925 6.000311 2.477729 4.305276 2.485845 12 H 4.070036 3.734571 5.927168 5.556590 2.468822 13 O 4.698200 2.139502 5.340933 3.761367 4.738366 14 S 4.751977 3.056273 5.943942 4.912344 4.130156 15 O 6.010476 3.779786 7.348838 6.268459 5.009219 16 C 4.254523 1.096258 4.670754 2.766833 4.610397 17 C 3.761612 2.693139 5.344700 4.626707 2.733505 18 H 4.856106 1.817127 4.797488 2.514849 5.540559 19 H 4.579191 2.192666 5.993883 4.932413 3.640530 11 12 13 14 15 11 H 0.000000 12 H 4.771428 0.000000 13 O 5.708431 3.651284 0.000000 14 S 5.633973 2.631459 1.598902 0.000000 15 O 6.845312 2.963166 2.725926 1.444861 0.000000 16 C 5.341225 3.850376 1.597343 2.828669 3.901207 17 C 4.646760 1.089342 2.714798 2.081946 2.768249 18 H 5.923009 4.933868 2.099606 3.614700 4.674090 19 H 5.511103 1.766217 2.906402 2.547526 2.895877 16 17 18 19 16 C 0.000000 17 C 2.762283 0.000000 18 H 1.096081 3.848758 0.000000 19 H 2.693745 1.092866 3.755954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1329085 0.7136232 0.6022797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2736907888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472009594355E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295929 -0.002559809 0.002254678 2 6 0.003926900 0.000147536 0.004043705 3 6 0.001859829 -0.002713807 -0.008955644 4 6 0.000224093 -0.001401359 -0.008668962 5 6 0.002025021 0.000945076 0.003366450 6 6 -0.002273336 0.002374726 0.001020495 7 1 -0.001267821 0.000662093 0.000244487 8 1 0.000148526 0.000222599 0.000112800 9 1 0.000235548 -0.000042944 0.000187991 10 1 -0.000067836 0.000023310 0.000099671 11 1 0.000116967 -0.000053487 0.000039312 12 1 0.001013645 0.000414347 -0.001690799 13 8 -0.029100108 0.022850724 0.029087077 14 16 -0.026976569 -0.022244250 0.027341208 15 8 -0.000781139 0.005262213 0.003718936 16 6 0.031673678 -0.010873043 -0.028341762 17 6 0.019185784 0.008420768 -0.022764052 18 1 0.001248161 -0.000494434 -0.001434951 19 1 -0.000895414 -0.000940258 0.000339361 ------------------------------------------------------------------- Cartesian Forces: Max 0.031673678 RMS 0.011364050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007637 at pt 29 Maximum DWI gradient std dev = 0.002593664 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.96121 # 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 -3.059574 0.254601 -0.564771 2 6 0 -2.148536 1.196196 -0.103533 3 6 0 -0.935430 0.779357 0.486563 4 6 0 -0.649109 -0.596492 0.619525 5 6 0 -1.598360 -1.542734 0.163562 6 6 0 -2.778919 -1.119840 -0.429706 7 1 0 0.736782 1.622743 1.644107 8 1 0 -3.987024 0.568913 -1.038986 9 1 0 -2.353391 2.259818 -0.218814 10 1 0 -1.382325 -2.604856 0.261996 11 1 0 -3.496751 -1.850046 -0.802835 12 1 0 0.903175 -2.062202 1.033495 13 8 0 1.257011 1.276086 -0.390120 14 16 0 1.877897 -0.208155 -0.525001 15 8 0 3.205200 -0.630072 -0.134191 16 6 0 0.212387 1.699496 0.682277 17 6 0 0.713495 -0.989629 0.977649 18 1 0 0.035943 2.747947 0.406206 19 1 0 1.125051 -0.532756 1.882948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389004 0.000000 3 C 2.427480 1.411947 0.000000 4 C 2.817315 2.446391 1.411602 0.000000 5 C 2.428174 2.806381 2.436374 1.415753 0.000000 6 C 1.409290 2.422353 2.800883 2.431228 1.387272 7 H 4.600357 3.400184 2.201705 2.809888 4.202993 8 H 1.088041 2.156059 3.418159 3.905189 3.407475 9 H 2.153898 1.089287 2.167933 3.430145 3.895598 10 H 3.416607 3.894700 3.420972 2.167708 1.088330 11 H 2.162715 3.403865 3.890588 3.421049 2.152267 12 H 4.860598 4.606836 3.428420 2.174687 2.698946 13 O 4.439239 3.418519 2.412905 2.856436 4.050365 14 S 4.959269 4.285091 3.148532 2.801161 3.786765 15 O 6.341565 5.656739 4.417765 3.927456 4.898551 16 C 3.787952 2.538655 1.484063 2.453095 3.749657 17 C 4.261833 3.760054 2.467677 1.462702 2.512635 18 H 4.091674 2.727583 2.196671 3.420537 4.597800 19 H 4.911451 4.201399 2.813737 2.178977 3.375398 6 7 8 9 10 6 C 0.000000 7 H 4.917582 0.000000 8 H 2.163938 5.533885 0.000000 9 H 3.412863 3.664084 2.490100 0.000000 10 H 2.152718 4.926809 4.306950 4.983894 0.000000 11 H 1.089821 5.997549 2.479415 4.305733 2.484834 12 H 4.072692 3.738897 5.927224 5.554580 2.472488 13 O 4.693693 2.128119 5.331137 3.745942 4.738466 14 S 4.746176 3.059307 5.938460 4.907998 4.122207 15 O 6.011396 3.785579 7.347401 6.265506 5.010202 16 C 4.258294 1.098179 4.677180 2.776535 4.609467 17 C 3.767566 2.696145 5.347031 4.625604 2.741091 18 H 4.856126 1.813741 4.798023 2.517506 5.539384 19 H 4.575370 2.203174 5.990382 4.931068 3.634284 11 12 13 14 15 11 H 0.000000 12 H 4.772470 0.000000 13 O 5.704497 3.646374 0.000000 14 S 5.626708 2.610840 1.614516 0.000000 15 O 6.844821 2.951916 2.737586 1.446541 0.000000 16 C 5.344391 3.840692 1.555813 2.805455 3.879490 17 C 4.651517 1.090647 2.701789 2.055357 2.752102 18 H 5.923111 4.927790 2.071598 3.605340 4.663393 19 H 5.505428 1.763520 2.907948 2.543691 2.899198 16 17 18 19 16 C 0.000000 17 C 2.751317 0.000000 18 H 1.098452 3.841236 0.000000 19 H 2.693977 1.094385 3.758980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1429835 0.7158130 0.6030702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5584488527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527217522628E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.75D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171757 -0.001945571 0.002509269 2 6 0.003488463 0.000179902 0.003658021 3 6 0.002800573 -0.002088775 -0.008922850 4 6 0.001508405 -0.001601728 -0.008817830 5 6 0.001709876 0.000538752 0.002959400 6 6 -0.001966240 0.001906556 0.001394116 7 1 -0.001056837 0.000582916 0.000043739 8 1 0.000132660 0.000211654 0.000153816 9 1 0.000205413 -0.000027276 0.000224688 10 1 -0.000096746 -0.000004812 0.000133961 11 1 0.000080984 -0.000042174 0.000085306 12 1 0.001025547 0.000365835 -0.001698294 13 8 -0.022843797 0.020176416 0.024244666 14 16 -0.026869165 -0.021697701 0.026689826 15 8 -0.001308308 0.005927007 0.003759016 16 6 0.025764800 -0.008778919 -0.023686714 17 6 0.017334628 0.007509229 -0.021650292 18 1 0.000949201 -0.000351959 -0.001159527 19 1 -0.000687698 -0.000859352 0.000079682 ------------------------------------------------------------------- Cartesian Forces: Max 0.026869165 RMS 0.010123124 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002954431 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 3.23032 # 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 -3.059645 0.253486 -0.562985 2 6 0 -2.146326 1.196320 -0.101217 3 6 0 -0.933292 0.778072 0.480576 4 6 0 -0.647716 -0.597578 0.613489 5 6 0 -1.597289 -1.542500 0.165403 6 6 0 -2.780133 -1.118699 -0.428621 7 1 0 0.729477 1.627067 1.644593 8 1 0 -3.986078 0.570549 -1.037535 9 1 0 -2.351893 2.259672 -0.216829 10 1 0 -1.383201 -2.605022 0.263244 11 1 0 -3.496294 -1.850322 -0.801897 12 1 0 0.911305 -2.059522 1.019954 13 8 0 1.247241 1.285521 -0.379249 14 16 0 1.871133 -0.213567 -0.518382 15 8 0 3.204397 -0.626882 -0.132259 16 6 0 0.227558 1.694473 0.668044 17 6 0 0.724518 -0.984967 0.963466 18 1 0 0.042305 2.745589 0.398076 19 1 0 1.120551 -0.539154 1.883132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391516 0.000000 3 C 2.426023 1.408853 0.000000 4 C 2.815281 2.444321 1.411252 0.000000 5 C 2.427880 2.806004 2.434189 1.412568 0.000000 6 C 1.406795 2.422440 2.799142 2.429972 1.389817 7 H 4.595386 3.391702 2.200121 2.812273 4.200952 8 H 1.088119 2.157073 3.415732 3.903212 3.408569 9 H 2.155346 1.089193 2.166550 3.428924 3.895130 10 H 3.415287 3.894276 3.419791 2.166435 1.088283 11 H 2.161886 3.405201 3.888723 3.418638 2.153287 12 H 4.860468 4.605067 3.427157 2.175555 2.700114 13 O 4.432620 3.406106 2.398234 2.849991 4.047925 14 S 4.953050 4.278058 3.137844 2.788045 3.776715 15 O 6.340253 5.652899 4.412475 3.923745 4.897260 16 C 3.794414 2.544650 1.490808 2.454094 3.749761 17 C 4.264236 3.759429 2.467757 1.468189 2.517645 18 H 4.093447 2.727570 2.197663 3.420423 4.596750 19 H 4.907730 4.197857 2.814342 2.177654 3.368079 6 7 8 9 10 6 C 0.000000 7 H 4.914754 0.000000 8 H 2.163016 5.526889 0.000000 9 H 3.411984 3.655123 2.489428 0.000000 10 H 2.153892 4.927688 4.307116 4.983380 0.000000 11 H 1.089722 5.994555 2.481135 4.306275 2.483800 12 H 4.075565 3.743551 5.927469 5.552794 2.476880 13 O 4.690677 2.116759 5.322795 3.732173 4.740078 14 S 4.739367 3.061008 5.932224 4.903243 4.113476 15 O 6.012014 3.789818 7.345495 6.261925 5.011538 16 C 4.261785 1.100052 4.682620 2.784962 4.609128 17 C 3.773376 2.699385 5.349144 4.624400 2.749066 18 H 4.856162 1.810277 4.797879 2.519208 5.538888 19 H 4.571150 2.214126 5.986602 4.929618 3.627757 11 12 13 14 15 11 H 0.000000 12 H 4.773870 0.000000 13 O 5.702041 3.641420 0.000000 14 S 5.618597 2.587528 1.629682 0.000000 15 O 6.844303 2.939103 2.747499 1.448280 0.000000 16 C 5.347277 3.831949 1.517834 2.783804 3.858853 17 C 4.656243 1.092130 2.689096 2.026242 2.734710 18 H 5.923177 4.922498 2.046437 3.597375 4.653348 19 H 5.499437 1.760789 2.909271 2.537055 2.900330 16 17 18 19 16 C 0.000000 17 C 2.741103 0.000000 18 H 1.100930 3.834336 0.000000 19 H 2.694989 1.096074 3.762652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1532535 0.7181792 0.6038950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8539107774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574081837080E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044457 -0.001302575 0.002726661 2 6 0.002979619 0.000172125 0.003123838 3 6 0.003474393 -0.001638238 -0.008619661 4 6 0.002636738 -0.001614253 -0.008868823 5 6 0.001412566 0.000139499 0.002429908 6 6 -0.001589062 0.001420299 0.001794997 7 1 -0.000829823 0.000485203 -0.000068881 8 1 0.000104412 0.000190122 0.000206112 9 1 0.000167274 -0.000012959 0.000266103 10 1 -0.000117510 -0.000029761 0.000173545 11 1 0.000033966 -0.000025217 0.000147652 12 1 0.000973197 0.000285285 -0.001626185 13 8 -0.015033821 0.016580113 0.017950817 14 16 -0.025865494 -0.020582802 0.024916572 15 8 -0.001846937 0.006554661 0.003796147 16 6 0.018474284 -0.005851317 -0.017584735 17 6 0.014935704 0.006192418 -0.019770890 18 1 0.000609142 -0.000186832 -0.000848453 19 1 -0.000474189 -0.000775772 -0.000144723 ------------------------------------------------------------------- Cartesian Forces: Max 0.025865494 RMS 0.008545130 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 = 0.000006471 at pt 29 Maximum DWI gradient std dev = 0.003681735 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 3.49922 # 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 -3.059636 0.252625 -0.560589 2 6 0 -2.144023 1.196451 -0.098836 3 6 0 -0.930181 0.776794 0.473474 4 6 0 -0.645121 -0.598882 0.605947 5 6 0 -1.596182 -1.542532 0.167203 6 6 0 -2.781315 -1.117680 -0.426917 7 1 0 0.722523 1.631475 1.644390 8 1 0 -3.985256 0.572317 -1.035129 9 1 0 -2.350444 2.259620 -0.213922 10 1 0 -1.384442 -2.605456 0.265210 11 1 0 -3.496254 -1.850473 -0.799987 12 1 0 0.920537 -2.057130 1.004201 13 8 0 1.240237 1.294862 -0.369879 14 16 0 1.863152 -0.219888 -0.510879 15 8 0 3.203066 -0.622512 -0.129805 16 6 0 0.240106 1.690881 0.655741 17 6 0 0.736040 -0.980442 0.947678 18 1 0 0.046797 2.744336 0.391105 19 1 0 1.117000 -0.546341 1.881437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393690 0.000000 3 C 2.424586 1.406080 0.000000 4 C 2.813495 2.442672 1.411131 0.000000 5 C 2.427749 2.805875 2.432412 1.409783 0.000000 6 C 1.404658 2.422598 2.797576 2.428845 1.392128 7 H 4.589977 3.383071 2.198399 2.814836 4.199142 8 H 1.088193 2.157853 3.413381 3.901453 3.409672 9 H 2.156655 1.089120 2.165279 3.428023 3.894936 10 H 3.414212 3.894097 3.418968 2.165419 1.088232 11 H 2.161242 3.406448 3.887025 3.416444 2.154196 12 H 4.860587 4.603694 3.426069 2.176322 2.701712 13 O 4.428491 3.396522 2.385446 2.844833 4.047780 14 S 4.945663 4.270041 3.124906 2.771709 3.765126 15 O 6.338207 5.648092 4.405194 3.917962 4.895654 16 C 3.799518 2.549101 1.496112 2.455427 3.750411 17 C 4.266436 3.758832 2.467598 1.473083 2.522765 18 H 4.094420 2.726845 2.198294 3.420821 4.596384 19 H 4.903685 4.194410 2.814960 2.175938 3.360409 6 7 8 9 10 6 C 0.000000 7 H 4.911726 0.000000 8 H 2.162287 5.519495 0.000000 9 H 3.411330 3.645685 2.488771 0.000000 10 H 2.154941 4.928796 4.307360 4.983141 0.000000 11 H 1.089635 5.991412 2.482806 4.306880 2.482819 12 H 4.078526 3.748980 5.927871 5.551348 2.481874 13 O 4.690042 2.106802 5.316992 3.721299 4.743918 14 S 4.731190 3.061660 5.925057 4.898014 4.103672 15 O 6.012178 3.792270 7.342969 6.257414 5.013316 16 C 4.264874 1.101673 4.686567 2.791188 4.609793 17 C 3.778906 2.703276 5.351001 4.623170 2.757332 18 H 4.856187 1.807150 4.796797 2.519479 5.539366 19 H 4.566376 2.225912 5.982538 4.928196 3.620685 11 12 13 14 15 11 H 0.000000 12 H 4.775546 0.000000 13 O 5.701971 3.636777 0.000000 14 S 5.609423 2.561142 1.643889 0.000000 15 O 6.843824 2.924729 2.754388 1.450066 0.000000 16 C 5.349834 3.825180 1.486267 2.765198 3.840312 17 C 4.660858 1.093842 2.677159 1.994045 2.715751 18 H 5.923191 4.918677 2.025925 3.591566 4.644248 19 H 5.492987 1.758017 2.910951 2.527150 2.898718 16 17 18 19 16 C 0.000000 17 C 2.732608 0.000000 18 H 1.103253 3.828682 0.000000 19 H 2.697487 1.097944 3.767623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1635129 0.7207582 0.6047526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1501779511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611562081162E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052168 -0.000716546 0.002876183 2 6 0.002423010 0.000127721 0.002466275 3 6 0.003790411 -0.001322531 -0.008011369 4 6 0.003448507 -0.001470053 -0.008773711 5 6 0.001178499 -0.000209275 0.001788362 6 6 -0.001185502 0.000961783 0.002193683 7 1 -0.000615503 0.000385544 -0.000092236 8 1 0.000061634 0.000156638 0.000268076 9 1 0.000122048 -0.000001639 0.000305637 10 1 -0.000124769 -0.000048323 0.000210902 11 1 -0.000022929 -0.000005162 0.000228133 12 1 0.000839973 0.000167975 -0.001458871 13 8 -0.006882492 0.012625812 0.011329987 14 16 -0.023767211 -0.018834096 0.021752875 15 8 -0.002316717 0.007087441 0.003860047 16 6 0.011007151 -0.002612227 -0.011112124 17 6 0.011995781 0.004438251 -0.016991540 18 1 0.000280865 -0.000030060 -0.000541604 19 1 -0.000284922 -0.000701254 -0.000298704 ------------------------------------------------------------------- Cartesian Forces: Max 0.023767211 RMS 0.006896257 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 = 0.000004941 at pt 33 Maximum DWI gradient std dev = 0.004421374 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26845 NET REACTION COORDINATE UP TO THIS POINT = 3.76767 # 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 -3.059559 0.252073 -0.557369 2 6 0 -2.141656 1.196562 -0.096516 3 6 0 -0.926001 0.775458 0.465099 4 6 0 -0.641117 -0.600354 0.596409 5 6 0 -1.594958 -1.542912 0.168775 6 6 0 -2.782428 -1.116828 -0.424294 7 1 0 0.715949 1.635996 1.643985 8 1 0 -3.984843 0.574093 -1.031154 9 1 0 -2.349188 2.259672 -0.209726 10 1 0 -1.386030 -2.606212 0.268150 11 1 0 -3.496991 -1.850413 -0.796345 12 1 0 0.930167 -2.055714 0.986615 13 8 0 1.237429 1.303824 -0.362770 14 16 0 1.853911 -0.227218 -0.502767 15 8 0 3.201023 -0.616467 -0.126550 16 6 0 0.248842 1.689565 0.646420 17 6 0 0.747496 -0.976730 0.930769 18 1 0 0.048785 2.744597 0.385710 19 1 0 1.114497 -0.554792 1.877904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395346 0.000000 3 C 2.423106 1.403765 0.000000 4 C 2.811885 2.441448 1.411120 0.000000 5 C 2.427820 2.806061 2.431080 1.407515 0.000000 6 C 1.402997 2.422767 2.796084 2.427713 1.394045 7 H 4.584285 3.374664 2.196884 2.817855 4.197856 8 H 1.088264 2.158322 3.411134 3.899845 3.410731 9 H 2.157762 1.089077 2.164195 3.427406 3.895096 10 H 3.413499 3.894232 3.418495 2.164744 1.088179 11 H 2.160764 3.407455 3.885413 3.414444 2.154935 12 H 4.860831 4.602887 3.425328 2.176986 2.703347 13 O 4.428110 3.391256 2.375914 2.841629 4.050786 14 S 4.937093 4.261073 3.109668 2.751833 3.751895 15 O 6.335208 5.642003 4.395433 3.909600 4.893562 16 C 3.802763 2.551369 1.499575 2.457287 3.751886 17 C 4.268276 3.758419 2.467307 1.477059 2.527506 18 H 4.094371 2.725249 2.198640 3.421850 4.596921 19 H 4.899421 4.191432 2.815886 2.174048 3.352410 6 7 8 9 10 6 C 0.000000 7 H 4.908611 0.000000 8 H 2.161781 5.511937 0.000000 9 H 3.410937 3.635971 2.488230 0.000000 10 H 2.155845 4.930271 4.307709 4.983259 0.000000 11 H 1.089573 5.988249 2.484223 4.307479 2.482043 12 H 4.081118 3.755895 5.928288 5.550492 2.486766 13 O 4.692823 2.099844 5.315202 3.714955 4.750683 14 S 4.721567 3.061873 5.917122 4.892498 4.092816 15 O 6.011713 3.792621 7.339783 6.251715 5.015569 16 C 4.267419 1.102813 4.688562 2.794238 4.611897 17 C 3.783673 2.708507 5.352497 4.622173 2.765178 18 H 4.856179 1.804816 4.794657 2.517929 5.541089 19 H 4.560923 2.238997 5.978316 4.927121 3.612792 11 12 13 14 15 11 H 0.000000 12 H 4.777114 0.000000 13 O 5.705431 3.633421 0.000000 14 S 5.599384 2.532777 1.656424 0.000000 15 O 6.843584 2.909872 2.756632 1.451815 0.000000 16 C 5.352035 3.821918 1.464433 2.751533 3.825002 17 C 4.664967 1.095762 2.667246 1.959833 2.695831 18 H 5.923166 4.917409 2.012194 3.588810 4.636353 19 H 5.485988 1.755318 2.913792 2.514285 2.893999 16 17 18 19 16 C 0.000000 17 C 2.727387 0.000000 18 H 1.105027 3.825384 0.000000 19 H 2.702416 1.099903 3.774699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1731106 0.7235124 0.6056083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4251241396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640468323749E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070910 -0.000294997 0.002927097 2 6 0.001883296 0.000066859 0.001761854 3 6 0.003734016 -0.001057572 -0.007135894 4 6 0.003739634 -0.001225942 -0.008414641 5 6 0.001037029 -0.000456650 0.001073365 6 6 -0.000841517 0.000581479 0.002525726 7 1 -0.000443396 0.000304280 -0.000064175 8 1 0.000006115 0.000113177 0.000332982 9 1 0.000074797 0.000004288 0.000328083 10 1 -0.000113752 -0.000057033 0.000229751 11 1 -0.000084340 0.000012205 0.000320778 12 1 0.000625208 0.000021321 -0.001197743 13 8 -0.000346634 0.009171297 0.006196388 14 16 -0.020516588 -0.016382782 0.017161682 15 8 -0.002607193 0.007445336 0.003955826 16 6 0.005234257 -0.000002645 -0.006014496 17 6 0.008662916 0.002323805 -0.013335282 18 1 0.000042864 0.000076954 -0.000306143 19 1 -0.000157623 -0.000643380 -0.000345160 ------------------------------------------------------------------- Cartesian Forces: Max 0.020516588 RMS 0.005440027 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 = 0.000003010 at pt 33 Maximum DWI gradient std dev = 0.004166107 at pt 35 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 4.03572 # 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 -3.059514 0.251801 -0.553193 2 6 0 -2.139294 1.196629 -0.094481 3 6 0 -0.920868 0.774117 0.455596 4 6 0 -0.635941 -0.601892 0.584857 5 6 0 -1.593538 -1.543677 0.169778 6 6 0 -2.783493 -1.116195 -0.420521 7 1 0 0.709709 1.640725 1.643656 8 1 0 -3.985289 0.575631 -1.024945 9 1 0 -2.348311 2.259800 -0.204201 10 1 0 -1.387751 -2.607272 0.271970 11 1 0 -3.498966 -1.850113 -0.790080 12 1 0 0.938496 -2.056351 0.968820 13 8 0 1.239347 1.312255 -0.357750 14 16 0 1.843914 -0.235234 -0.494981 15 8 0 3.198213 -0.608371 -0.122229 16 6 0 0.253836 1.690683 0.640012 17 6 0 0.757539 -0.975015 0.914460 18 1 0 0.048450 2.746341 0.381663 19 1 0 1.112631 -0.564949 1.873398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396396 0.000000 3 C 2.421627 1.402022 0.000000 4 C 2.810277 2.440543 1.411131 0.000000 5 C 2.428068 2.806592 2.430297 1.405788 0.000000 6 C 1.401856 2.422901 2.794680 2.426370 1.395416 7 H 4.578460 3.366773 2.195740 2.821552 4.197341 8 H 1.088336 2.158494 3.409116 3.898224 3.411641 9 H 2.158627 1.089063 2.163372 3.426967 3.895636 10 H 3.413207 3.894710 3.418404 2.164409 1.088130 11 H 2.160388 3.408108 3.883926 3.412538 2.155432 12 H 4.860882 4.602747 3.425227 2.177552 2.704164 13 O 4.432039 3.390855 2.370158 2.840629 4.057076 14 S 4.927899 4.251656 3.092960 2.729499 3.737646 15 O 6.331253 5.634516 4.383147 3.898813 4.890904 16 C 3.804262 2.551596 1.501343 2.459806 3.754330 17 C 4.269540 3.758410 2.467198 1.479745 2.530907 18 H 4.093425 2.722966 2.198798 3.423499 4.598399 19 H 4.895122 4.189359 2.817513 2.172374 3.344186 6 7 8 9 10 6 C 0.000000 7 H 4.905496 0.000000 8 H 2.161461 5.504440 0.000000 9 H 3.410795 3.626198 2.487920 0.000000 10 H 2.156606 4.932173 4.308139 4.983754 0.000000 11 H 1.089546 5.985145 2.485137 4.307975 2.481626 12 H 4.082569 3.765118 5.928413 5.550517 2.490088 13 O 4.699420 2.096195 5.318325 3.713853 4.760345 14 S 4.711107 3.062582 5.909142 4.887177 4.081474 15 O 6.010629 3.790703 7.336174 6.244761 5.018173 16 C 4.269503 1.103457 4.688880 2.794236 4.615482 17 C 3.786953 2.715899 5.353523 4.621876 2.771159 18 H 4.856190 1.803407 4.791824 2.514840 5.543995 19 H 4.554747 2.253913 5.974119 4.926839 3.603826 11 12 13 14 15 11 H 0.000000 12 H 4.777796 0.000000 13 O 5.713063 3.632878 0.000000 14 S 5.589390 2.505785 1.667051 0.000000 15 O 6.843986 2.897128 2.753439 1.453375 0.000000 16 C 5.354056 3.823237 1.452573 2.743303 3.812612 17 C 4.667878 1.097719 2.661252 1.927176 2.676946 18 H 5.923220 4.919633 2.005385 3.589149 4.629147 19 H 5.478374 1.752958 2.918556 2.500540 2.886877 16 17 18 19 16 C 0.000000 17 C 2.726717 0.000000 18 H 1.106048 3.825595 0.000000 19 H 2.710470 1.101729 3.784495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1811880 0.7263055 0.6063959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6553370619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662731074002E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015728 -0.000092568 0.002886235 2 6 0.001453296 0.000017410 0.001123963 3 6 0.003408365 -0.000784323 -0.006159180 4 6 0.003415353 -0.000964587 -0.007651030 5 6 0.000945808 -0.000577755 0.000366696 6 6 -0.000664420 0.000303543 0.002706796 7 1 -0.000328458 0.000251182 -0.000039991 8 1 -0.000051698 0.000069165 0.000389645 9 1 0.000036769 0.000003257 0.000314936 10 1 -0.000085921 -0.000055278 0.000210509 11 1 -0.000139976 0.000021213 0.000404957 12 1 0.000369126 -0.000121453 -0.000887293 13 8 0.003369687 0.006717211 0.003579047 14 16 -0.016483742 -0.013367211 0.011794831 15 8 -0.002639822 0.007573051 0.004027127 16 6 0.002212613 0.001302764 -0.003296960 17 6 0.005370601 0.000184871 -0.009292425 18 1 -0.000059112 0.000117618 -0.000192488 19 1 -0.000112740 -0.000598108 -0.000285374 ------------------------------------------------------------------- Cartesian Forces: Max 0.016483742 RMS 0.004222706 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 = 0.000001742 at pt 33 Maximum DWI gradient std dev = 0.003467261 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26815 NET REACTION COORDINATE UP TO THIS POINT = 4.30387 # 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 -3.059708 0.251660 -0.547942 2 6 0 -2.136914 1.196646 -0.092928 3 6 0 -0.914987 0.772885 0.445120 4 6 0 -0.630311 -0.603438 0.571826 5 6 0 -1.591926 -1.544796 0.169844 6 6 0 -2.784749 -1.115807 -0.415515 7 1 0 0.703541 1.645863 1.643269 8 1 0 -3.987050 0.576763 -1.015894 9 1 0 -2.347823 2.259928 -0.197868 10 1 0 -1.389266 -2.608562 0.275955 11 1 0 -3.502620 -1.849656 -0.780545 12 1 0 0.943737 -2.059924 0.952662 13 8 0 1.245296 1.320281 -0.353530 14 16 0 1.833911 -0.243377 -0.488613 15 8 0 3.194749 -0.597937 -0.116638 16 6 0 0.256752 1.693405 0.635025 17 6 0 0.764834 -0.976376 0.900674 18 1 0 0.047049 2.748978 0.377679 19 1 0 1.110382 -0.577162 1.869309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396991 0.000000 3 C 2.420264 1.400776 0.000000 4 C 2.808388 2.439682 1.411156 0.000000 5 C 2.428344 2.807412 2.430158 1.404438 0.000000 6 C 1.401109 2.423054 2.793539 2.424658 1.396246 7 H 4.572445 3.359221 2.194831 2.826041 4.197673 8 H 1.088408 2.158500 3.407432 3.896334 3.412273 9 H 2.159276 1.089066 2.162810 3.426535 3.896475 10 H 3.413218 3.895466 3.418735 2.164273 1.088085 11 H 2.160047 3.408507 3.882759 3.410590 2.155674 12 H 4.860330 4.603142 3.425969 2.178077 2.703285 13 O 4.439911 3.394487 2.367342 2.841633 4.066007 14 S 4.918952 4.242367 3.075888 2.706762 3.723387 15 O 6.326616 5.625630 4.368599 3.886527 4.887828 16 C 3.804858 2.550749 1.502129 2.462999 3.757652 17 C 4.270092 3.758910 2.467639 1.481099 2.532100 18 H 4.092103 2.720460 2.198864 3.425668 4.600644 19 H 4.890778 4.188282 2.820118 2.171213 3.335711 6 7 8 9 10 6 C 0.000000 7 H 4.902406 0.000000 8 H 2.161198 5.496887 0.000000 9 H 3.410845 3.616308 2.487826 0.000000 10 H 2.157271 4.934524 4.308555 4.984530 0.000000 11 H 1.089550 5.982083 2.485472 4.308335 2.481611 12 H 4.082263 3.777234 5.927899 5.551505 2.490350 13 O 4.709525 2.094448 5.326255 3.717213 4.772104 14 S 4.700903 3.064619 5.902054 4.882414 4.070324 15 O 6.009318 3.786559 7.332586 6.236512 5.020950 16 C 4.271538 1.103828 4.688526 2.792574 4.620090 17 C 3.788315 2.726049 5.354052 4.622671 2.773888 18 H 4.856418 1.802654 4.789000 2.511142 5.547665 19 H 4.547813 2.271224 5.969904 4.927625 3.593551 11 12 13 14 15 11 H 0.000000 12 H 4.776851 0.000000 13 O 5.724818 3.636325 0.000000 14 S 5.580673 2.483853 1.676228 0.000000 15 O 6.845606 2.889267 2.745185 1.454633 0.000000 16 C 5.356304 3.828880 1.446957 2.738817 3.800931 17 C 4.669076 1.099448 2.660546 1.900087 2.661321 18 H 5.923602 4.925464 2.002908 3.591313 4.621061 19 H 5.469986 1.751170 2.925664 2.488916 2.879063 16 17 18 19 16 C 0.000000 17 C 2.730650 0.000000 18 H 1.106542 3.829752 0.000000 19 H 2.721694 1.103191 3.797216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1873899 0.7289772 0.6070500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8327193126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000125 -0.000078 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680026072402E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190547 -0.000044203 0.002800241 2 6 0.001161898 -0.000015643 0.000603081 3 6 0.002952971 -0.000535311 -0.005238309 4 6 0.002644097 -0.000761102 -0.006460858 5 6 0.000793601 -0.000598217 -0.000240007 6 6 -0.000700241 0.000109590 0.002694088 7 1 -0.000258281 0.000214330 -0.000038487 8 1 -0.000098824 0.000037064 0.000429510 9 1 0.000018538 -0.000002498 0.000259708 10 1 -0.000051930 -0.000047942 0.000147731 11 1 -0.000181039 0.000023381 0.000454115 12 1 0.000138975 -0.000218402 -0.000599045 13 8 0.004891790 0.004984955 0.002728632 14 16 -0.012354411 -0.010203377 0.006837716 15 8 -0.002427792 0.007466793 0.003977181 16 6 0.001186945 0.001512708 -0.002296403 17 6 0.002656305 -0.001481752 -0.005699899 18 1 -0.000058186 0.000108853 -0.000177952 19 1 -0.000123868 -0.000549226 -0.000181043 ------------------------------------------------------------------- Cartesian Forces: Max 0.012354411 RMS 0.003226864 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 = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003492138 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.57207 # 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 -3.060433 0.251525 -0.541509 2 6 0 -2.134453 1.196597 -0.092047 3 6 0 -0.908649 0.771802 0.433883 4 6 0 -0.625162 -0.605034 0.558423 5 6 0 -1.590382 -1.546194 0.168725 6 6 0 -2.786639 -1.115679 -0.409415 7 1 0 0.697257 1.651373 1.642571 8 1 0 -3.990439 0.577579 -1.003656 9 1 0 -2.347409 2.259970 -0.191870 10 1 0 -1.390341 -2.610014 0.278832 11 1 0 -3.508248 -1.849133 -0.767862 12 1 0 0.945058 -2.066445 0.939203 13 8 0 1.254375 1.327757 -0.348996 14 16 0 1.824657 -0.251043 -0.484323 15 8 0 3.190935 -0.585111 -0.109794 16 6 0 0.259194 1.696597 0.630083 17 6 0 0.768760 -0.981028 0.890396 18 1 0 0.046001 2.751682 0.372349 19 1 0 1.106939 -0.591192 1.866525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397360 0.000000 3 C 2.419143 1.399875 0.000000 4 C 2.806081 2.438636 1.411224 0.000000 5 C 2.428431 2.808366 2.430674 1.403316 0.000000 6 C 1.400592 2.423363 2.792952 2.422695 1.396646 7 H 4.566181 3.351761 2.193970 2.831173 4.198803 8 H 1.088486 2.158448 3.406122 3.894066 3.412501 9 H 2.159746 1.089071 2.162462 3.425978 3.897436 10 H 3.413294 3.896350 3.419466 2.164166 1.088050 11 H 2.159755 3.408887 3.882192 3.408666 2.155731 12 H 4.858956 4.603728 3.427423 2.178602 2.700510 13 O 4.451169 3.401086 2.366571 2.844600 4.076797 14 S 4.911207 4.233686 3.059457 2.685934 3.710308 15 O 6.321862 5.615564 4.352400 3.874210 4.884900 16 C 3.805362 2.549710 1.502530 2.466724 3.761579 17 C 4.269925 3.759773 2.468708 1.481417 2.530963 18 H 4.090948 2.718149 2.198878 3.428210 4.603363 19 H 4.886286 4.187938 2.823617 2.170598 3.327176 6 7 8 9 10 6 C 0.000000 7 H 4.899464 0.000000 8 H 2.160874 5.489084 0.000000 9 H 3.411049 3.606321 2.487767 0.000000 10 H 2.157862 4.937334 4.308832 4.985407 0.000000 11 H 1.089569 5.979130 2.485365 4.308601 2.481943 12 H 4.080231 3.791873 5.926609 5.553155 2.487096 13 O 4.722692 2.093190 5.338485 3.723783 4.784844 14 S 4.692255 3.068207 5.896750 4.878202 4.059971 15 O 6.008549 3.780353 7.329595 6.226915 5.023878 16 C 4.273938 1.104117 4.688356 2.790587 4.625066 17 C 3.787941 2.738688 5.354125 4.624486 2.772963 18 H 4.857106 1.802298 4.786748 2.507695 5.551541 19 H 4.540368 2.290653 5.965503 4.929365 3.582293 11 12 13 14 15 11 H 0.000000 12 H 4.774226 0.000000 13 O 5.740267 3.643588 0.000000 14 S 5.574421 2.468968 1.684085 0.000000 15 O 6.849077 2.887681 2.732498 1.455537 0.000000 16 C 5.359111 3.837505 1.443962 2.736033 3.787970 17 C 4.668643 1.100724 2.665033 1.880864 2.650294 18 H 5.924548 4.933961 2.002016 3.593586 4.610559 19 H 5.460986 1.750001 2.934729 2.481392 2.872091 16 17 18 19 16 C 0.000000 17 C 2.738082 0.000000 18 H 1.106835 3.837170 0.000000 19 H 2.735222 1.104158 3.812212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1920385 0.7313265 0.6074995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9583013097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693682124422E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415212 -0.000038358 0.002699332 2 6 0.000966580 -0.000049464 0.000186720 3 6 0.002456930 -0.000383266 -0.004415491 4 6 0.001756279 -0.000649806 -0.005058866 5 6 0.000515629 -0.000562035 -0.000663989 6 6 -0.000894834 -0.000012672 0.002518262 7 1 -0.000212137 0.000177626 -0.000048261 8 1 -0.000128666 0.000023021 0.000449062 9 1 0.000021860 -0.000007905 0.000174629 10 1 -0.000026943 -0.000042172 0.000060472 11 1 -0.000203834 0.000025250 0.000454734 12 1 -0.000013051 -0.000250236 -0.000389852 13 8 0.005295776 0.003592065 0.002498081 14 16 -0.008763989 -0.007418057 0.003304770 15 8 -0.002039643 0.007137856 0.003755316 16 6 0.000967917 0.001192334 -0.001982420 17 6 0.000875851 -0.002327392 -0.003244892 18 1 -0.000017999 0.000075094 -0.000199226 19 1 -0.000140513 -0.000481882 -0.000098381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763989 RMS 0.002494345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272747 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.84030 # 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 -3.061986 0.251407 -0.533931 2 6 0 -2.131917 1.196440 -0.092012 3 6 0 -0.902275 0.770740 0.422317 4 6 0 -0.621206 -0.606801 0.545862 5 6 0 -1.589391 -1.547769 0.166477 6 6 0 -2.789608 -1.115754 -0.402565 7 1 0 0.690892 1.656815 1.641413 8 1 0 -3.995513 0.578411 -0.988434 9 1 0 -2.346524 2.259878 -0.187570 10 1 0 -1.391111 -2.611598 0.279445 11 1 0 -3.515821 -1.848518 -0.753081 12 1 0 0.943107 -2.074848 0.928233 13 8 0 1.265730 1.334217 -0.343831 14 16 0 1.816734 -0.257814 -0.481972 15 8 0 3.187239 -0.570306 -0.102021 16 6 0 0.261865 1.699347 0.624636 17 6 0 0.769779 -0.987992 0.883083 18 1 0 0.046072 2.753735 0.365129 19 1 0 1.102391 -0.605991 1.864814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397644 0.000000 3 C 2.418361 1.399205 0.000000 4 C 2.803547 2.437377 1.411341 0.000000 5 C 2.428197 2.809241 2.431681 1.402404 0.000000 6 C 1.400205 2.423890 2.793084 2.420849 1.396770 7 H 4.559757 3.344392 2.193058 2.836510 4.200534 8 H 1.088567 2.158361 3.405192 3.891624 3.412314 9 H 2.160049 1.089077 2.162256 3.425273 3.898305 10 H 3.413239 3.897169 3.420466 2.164012 1.088030 11 H 2.159555 3.409395 3.882358 3.407038 2.155730 12 H 4.856970 4.604129 3.429105 2.179093 2.696596 13 O 4.465170 3.409751 2.367432 2.849497 4.088762 14 S 4.905498 4.225963 3.044449 2.668668 3.699481 15 O 6.317798 5.604901 4.335604 3.863333 4.883003 16 C 3.806152 2.548861 1.502819 2.470695 3.765743 17 C 4.269245 3.760637 2.470062 1.481170 2.528351 18 H 4.090230 2.716207 2.198841 3.430907 4.606207 19 H 4.881715 4.187920 2.827521 2.170351 3.319185 6 7 8 9 10 6 C 0.000000 7 H 4.896822 0.000000 8 H 2.160474 5.481007 0.000000 9 H 3.411369 3.596492 2.487545 0.000000 10 H 2.158351 4.940552 4.308896 4.986201 0.000000 11 H 1.089583 5.976404 2.485052 4.308826 2.482497 12 H 4.077260 3.807565 5.924810 5.554867 2.481452 13 O 4.738309 2.091818 5.354198 3.732244 4.797577 14 S 4.686230 3.072798 5.893895 4.874234 4.050966 15 O 6.009205 3.772451 7.327838 6.216091 5.027294 16 C 4.276847 1.104404 4.688684 2.788829 4.629874 17 C 3.786614 2.752507 5.353896 4.626694 2.769463 18 H 4.858331 1.802200 4.785246 2.504773 5.555145 19 H 4.533048 2.310743 5.960911 4.931582 3.571192 11 12 13 14 15 11 H 0.000000 12 H 4.770753 0.000000 13 O 5.758518 3.652938 0.000000 14 S 5.571354 2.460389 1.690341 0.000000 15 O 6.854832 2.891574 2.716225 1.456124 0.000000 16 C 5.362496 3.847182 1.441871 2.733619 3.773217 17 C 4.667323 1.101516 2.672815 1.868863 2.643673 18 H 5.926062 4.943376 2.001304 3.594753 4.597217 19 H 5.452076 1.749313 2.944350 2.477683 2.866410 16 17 18 19 16 C 0.000000 17 C 2.747100 0.000000 18 H 1.107089 3.846108 0.000000 19 H 2.749383 1.104695 3.827875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1960641 0.7331522 0.6076784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0396939920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000277 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704799966326E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644257 -0.000007448 0.002575176 2 6 0.000812425 -0.000091156 -0.000132369 3 6 0.001971407 -0.000342972 -0.003684359 4 6 0.001018227 -0.000613231 -0.003788989 5 6 0.000163014 -0.000501697 -0.000870115 6 6 -0.001131648 -0.000057703 0.002267131 7 1 -0.000178099 0.000137809 -0.000059101 8 1 -0.000142306 0.000023424 0.000448092 9 1 0.000037516 -0.000009634 0.000084434 10 1 -0.000020232 -0.000040054 -0.000018358 11 1 -0.000210918 0.000029527 0.000418507 12 1 -0.000081206 -0.000233364 -0.000269029 13 8 0.005152563 0.002451683 0.002321490 14 16 -0.005954005 -0.005310884 0.001368399 15 8 -0.001557113 0.006612899 0.003405378 16 6 0.000907855 0.000749782 -0.001822393 17 6 -0.000023313 -0.002433446 -0.001972199 18 1 0.000017915 0.000036917 -0.000212384 19 1 -0.000137826 -0.000400451 -0.000059312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006612899 RMS 0.001987496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003177445 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26854 NET REACTION COORDINATE UP TO THIS POINT = 5.10884 # 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 -3.064577 0.251430 -0.525343 2 6 0 -2.129374 1.196133 -0.092877 3 6 0 -0.896228 0.769484 0.410790 4 6 0 -0.618613 -0.608871 0.534595 5 6 0 -1.589377 -1.549432 0.163423 6 6 0 -2.793912 -1.115878 -0.395220 7 1 0 0.684488 1.661731 1.639764 8 1 0 -4.002156 0.579634 -0.970744 9 1 0 -2.344741 2.259668 -0.185784 10 1 0 -1.392091 -2.613322 0.277543 11 1 0 -3.525130 -1.847675 -0.737255 12 1 0 0.939307 -2.083863 0.918643 13 8 0 1.278511 1.339382 -0.338188 14 16 0 1.810413 -0.263635 -0.480878 15 8 0 3.184124 -0.554120 -0.093674 16 6 0 0.264801 1.701197 0.618645 17 6 0 0.768961 -0.995929 0.877296 18 1 0 0.047235 2.754779 0.356296 19 1 0 1.097272 -0.620535 1.863343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397890 0.000000 3 C 2.417945 1.398699 0.000000 4 C 2.801129 2.436013 1.411475 0.000000 5 C 2.427698 2.809878 2.432903 1.401715 0.000000 6 C 1.399900 2.424544 2.793822 2.419409 1.396767 7 H 4.553254 3.337161 2.192064 2.841672 4.202571 8 H 1.088648 2.158248 3.404624 3.889338 3.411856 9 H 2.160205 1.089092 2.162115 3.424468 3.898944 10 H 3.413010 3.897787 3.421551 2.163832 1.088029 11 H 2.159457 3.410004 3.883124 3.405889 2.155762 12 H 4.854871 4.604167 3.430553 2.179497 2.692622 13 O 4.481192 3.419705 2.369651 2.855962 4.101419 14 S 4.902325 4.219406 3.031223 2.655285 3.691472 15 O 6.315181 5.594341 4.319223 3.854676 4.882935 16 C 3.807268 2.548221 1.503091 2.474651 3.769853 17 C 4.268408 3.761212 2.471268 1.480749 2.525418 18 H 4.089917 2.714546 2.198747 3.433553 4.608897 19 H 4.877205 4.187878 2.831273 2.170246 3.312198 6 7 8 9 10 6 C 0.000000 7 H 4.894439 0.000000 8 H 2.160055 5.472688 0.000000 9 H 3.411734 3.586974 2.487107 0.000000 10 H 2.158715 4.944077 4.308784 4.986807 0.000000 11 H 1.089585 5.973862 2.484733 4.309026 2.483120 12 H 4.074329 3.822882 5.923010 5.556168 2.475228 13 O 4.755647 2.090231 5.372410 3.741405 4.809897 14 S 4.683318 3.077639 5.893812 4.870261 4.043793 15 O 6.011940 3.763374 7.327842 6.204373 5.031884 16 C 4.280135 1.104707 4.689454 2.787240 4.634297 17 C 3.785201 2.766161 5.353615 4.628627 2.765106 18 H 4.859926 1.802258 4.784335 2.502106 5.558270 19 H 4.526343 2.330047 5.956225 4.933756 3.561304 11 12 13 14 15 11 H 0.000000 12 H 4.767492 0.000000 13 O 5.778542 3.662416 0.000000 14 S 5.571618 2.455752 1.694975 0.000000 15 O 6.863058 2.898984 2.697498 1.456500 0.000000 16 C 5.366240 3.856376 1.440155 2.731013 3.757166 17 C 4.665989 1.101966 2.681551 1.861589 2.640264 18 H 5.927919 4.952220 2.000424 3.594506 4.581632 19 H 5.443857 1.748926 2.953111 2.476151 2.861692 16 17 18 19 16 C 0.000000 17 C 2.756005 0.000000 18 H 1.107338 3.854885 0.000000 19 H 2.762738 1.104988 3.842722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2005061 0.7343473 0.6075447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0883370391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714075248009E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000831750 0.000056154 0.002409804 2 6 0.000663269 -0.000127076 -0.000347622 3 6 0.001527762 -0.000365676 -0.003053971 4 6 0.000508626 -0.000610029 -0.002849111 5 6 -0.000172310 -0.000431598 -0.000896632 6 6 -0.001319670 -0.000035799 0.002022225 7 1 -0.000152065 0.000099926 -0.000066680 8 1 -0.000143486 0.000030372 0.000429191 9 1 0.000052715 -0.000008849 0.000011256 10 1 -0.000029315 -0.000037988 -0.000067642 11 1 -0.000208340 0.000035007 0.000369971 12 1 -0.000095681 -0.000196975 -0.000208059 13 8 0.004675629 0.001584410 0.002081547 14 16 -0.003783222 -0.003818773 0.000515919 15 8 -0.001051533 0.005938154 0.003011896 16 6 0.000814401 0.000365708 -0.001663660 17 6 -0.000368016 -0.002160711 -0.001441215 18 1 0.000036107 0.000005380 -0.000207285 19 1 -0.000123122 -0.000321636 -0.000049931 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938154 RMS 0.001616346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003645052 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.37764 # 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 -3.068295 0.251744 -0.515911 2 6 0 -2.126951 1.195688 -0.094553 3 6 0 -0.890738 0.767871 0.399437 4 6 0 -0.617193 -0.611329 0.524334 5 6 0 -1.590572 -1.551114 0.159950 6 6 0 -2.799634 -1.115856 -0.387407 7 1 0 0.677974 1.665858 1.637654 8 1 0 -4.010179 0.581497 -0.951145 9 1 0 -2.341998 2.259399 -0.186533 10 1 0 -1.393882 -2.615168 0.273688 11 1 0 -3.536035 -1.846446 -0.720771 12 1 0 0.934792 -2.092756 0.909344 13 8 0 1.291896 1.343255 -0.332321 14 16 0 1.805860 -0.268609 -0.480406 15 8 0 3.181958 -0.537123 -0.084937 16 6 0 0.267772 1.702044 0.612229 17 6 0 0.767202 -1.003993 0.871811 18 1 0 0.049067 2.754770 0.346392 19 1 0 1.091888 -0.634393 1.861462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398106 0.000000 3 C 2.417851 1.398312 0.000000 4 C 2.799090 2.434687 1.411601 0.000000 5 C 2.427086 2.810230 2.434093 1.401228 0.000000 6 C 1.399651 2.425181 2.794894 2.418443 1.396739 7 H 4.546657 3.330045 2.190986 2.846492 4.204618 8 H 1.088720 2.158131 3.404368 3.887445 3.411313 9 H 2.160249 1.089122 2.161984 3.423648 3.899321 10 H 3.412669 3.898155 3.422560 2.163664 1.088042 11 H 2.159433 3.410608 3.884214 3.405209 2.155857 12 H 4.853116 4.603904 3.431581 2.179797 2.689318 13 O 4.498485 3.430280 2.372852 2.863368 4.114404 14 S 4.901980 4.214267 3.019942 2.645400 3.686546 15 O 6.314563 5.584554 4.304007 3.848411 4.885201 16 C 3.808597 2.547672 1.503364 2.478423 3.773729 17 C 4.267749 3.761459 2.472125 1.480362 2.522931 18 H 4.089823 2.712973 2.198594 3.436013 4.611270 19 H 4.872809 4.187615 2.834549 2.170115 3.306223 6 7 8 9 10 6 C 0.000000 7 H 4.892091 0.000000 8 H 2.159683 5.464109 0.000000 9 H 3.412056 3.577734 2.486526 0.000000 10 H 2.158963 4.947744 4.308584 4.987197 0.000000 11 H 1.089578 5.971291 2.484510 4.309188 2.483687 12 H 4.072079 3.837130 5.921637 5.556937 2.469757 13 O 4.773979 2.088486 5.392144 3.750435 4.821801 14 S 4.683700 3.082283 5.896658 4.866406 4.038978 15 O 6.017131 3.753716 7.329970 6.192330 5.038373 16 C 4.283551 1.105022 4.690482 2.785600 4.638321 17 C 3.784238 2.778953 5.353533 4.630005 2.761145 18 H 4.861615 1.802390 4.783743 2.499319 5.560901 19 H 4.520305 2.347886 5.951490 4.935574 3.552964 11 12 13 14 15 11 H 0.000000 12 H 4.765107 0.000000 13 O 5.799484 3.670889 0.000000 14 S 5.575230 2.453095 1.698292 0.000000 15 O 6.873867 2.908323 2.677566 1.456758 0.000000 16 C 5.370067 3.864414 1.438657 2.728193 3.740640 17 C 4.665179 1.102224 2.689761 1.856903 2.639012 18 H 5.929838 4.959831 1.999412 3.593151 4.564824 19 H 5.436421 1.748722 2.960368 2.475459 2.857678 16 17 18 19 16 C 0.000000 17 C 2.763955 0.000000 18 H 1.107580 3.862652 0.000000 19 H 2.774651 1.105186 3.856078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2060083 0.7348750 0.6070665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1118796360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721885339289E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000949882 0.000133422 0.002201315 2 6 0.000505585 -0.000143470 -0.000460759 3 6 0.001141971 -0.000399528 -0.002535804 4 6 0.000194767 -0.000606947 -0.002234419 5 6 -0.000437221 -0.000357328 -0.000813657 6 6 -0.001427265 0.000023004 0.001820646 7 1 -0.000132366 0.000067661 -0.000069953 8 1 -0.000135496 0.000037852 0.000396594 9 1 0.000059680 -0.000007863 -0.000034957 10 1 -0.000045870 -0.000033764 -0.000086272 11 1 -0.000200359 0.000040668 0.000326577 12 1 -0.000087256 -0.000159713 -0.000178274 13 8 0.003994895 0.000965543 0.001788863 14 16 -0.002058217 -0.002741580 0.000214510 15 8 -0.000575431 0.005165759 0.002639796 16 6 0.000668014 0.000088252 -0.001483727 17 6 -0.000447066 -0.001798607 -0.001249154 18 1 0.000039267 -0.000016233 -0.000188866 19 1 -0.000107747 -0.000257129 -0.000052459 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165759 RMS 0.001324247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004423887 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.64654 # 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 -3.073118 0.252463 -0.505825 2 6 0 -2.124821 1.195163 -0.096851 3 6 0 -0.885941 0.765837 0.388225 4 6 0 -0.616664 -0.614184 0.514530 5 6 0 -1.593052 -1.552754 0.156381 6 6 0 -2.806752 -1.115529 -0.379007 7 1 0 0.671224 1.669074 1.635141 8 1 0 -4.019353 0.584106 -0.930195 9 1 0 -2.338558 2.259143 -0.189281 10 1 0 -1.396948 -2.617081 0.268738 11 1 0 -3.548499 -1.844712 -0.703458 12 1 0 0.930158 -2.101299 0.899515 13 8 0 1.305113 1.345963 -0.326505 14 16 0 1.803270 -0.272799 -0.480143 15 8 0 3.181019 -0.519880 -0.075825 16 6 0 0.270486 1.701959 0.605531 17 6 0 0.765034 -1.011875 0.865875 18 1 0 0.051097 2.753827 0.335940 19 1 0 1.086265 -0.647656 1.858840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398289 0.000000 3 C 2.417979 1.398014 0.000000 4 C 2.797564 2.433528 1.411708 0.000000 5 C 2.426503 2.810330 2.435081 1.400899 0.000000 6 C 1.399441 2.425684 2.796015 2.417900 1.396737 7 H 4.539892 3.322989 2.189840 2.850911 4.206406 8 H 1.088778 2.158033 3.404340 3.886055 3.410829 9 H 2.160219 1.089165 2.161845 3.422905 3.899464 10 H 3.412298 3.898290 3.423381 2.163529 1.088060 11 H 2.159442 3.411111 3.885351 3.404902 2.156000 12 H 4.851947 4.603510 3.432215 2.179996 2.686957 13 O 4.516282 3.440919 2.376573 2.871017 4.127359 14 S 4.904662 4.210905 3.010761 2.638559 3.684894 15 O 6.316300 5.576177 4.290521 3.844451 4.890041 16 C 3.809966 2.547092 1.503619 2.481901 3.777256 17 C 4.267495 3.761531 2.472675 1.480098 2.521210 18 H 4.089757 2.711339 2.198381 3.438211 4.613253 19 H 4.868503 4.187097 2.837299 2.169852 3.300956 6 7 8 9 10 6 C 0.000000 7 H 4.889491 0.000000 8 H 2.159391 5.455238 0.000000 9 H 3.412274 3.568682 2.485915 0.000000 10 H 2.159116 4.951315 4.308370 4.987382 0.000000 11 H 1.089572 5.968401 2.484406 4.309288 2.484128 12 H 4.070732 3.850183 5.920887 5.557287 2.465630 13 O 4.792612 2.086689 5.412467 3.758865 4.833339 14 S 4.687507 3.086556 5.902522 4.863134 4.037063 15 O 6.024958 3.744061 7.334446 6.180742 5.047253 16 C 4.286834 1.105337 4.691564 2.783755 4.641969 17 C 3.783930 2.790709 5.353819 4.630896 2.758156 18 H 4.863164 1.802546 4.783236 2.496201 5.563093 19 H 4.514692 2.364221 5.946704 4.936973 3.545900 11 12 13 14 15 11 H 0.000000 12 H 4.763794 0.000000 13 O 5.820657 3.677952 0.000000 14 S 5.582312 2.451366 1.700634 0.000000 15 O 6.887345 2.918656 2.657675 1.456954 0.000000 16 C 5.373731 3.871223 1.437315 2.725396 3.724515 17 C 4.665082 1.102381 2.696823 1.853626 2.639288 18 H 5.931611 4.966147 1.998366 3.591179 4.547870 19 H 5.429490 1.748643 2.966167 2.474966 2.854339 16 17 18 19 16 C 0.000000 17 C 2.770785 0.000000 18 H 1.107808 3.869244 0.000000 19 H 2.785134 1.105362 3.867931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2128025 0.7347262 0.6062157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1128872876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728473160544E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000997257 0.000203550 0.001965213 2 6 0.000343225 -0.000139793 -0.000488056 3 6 0.000818139 -0.000416506 -0.002120228 4 6 0.000017457 -0.000587536 -0.001851579 5 6 -0.000618231 -0.000282611 -0.000681645 6 6 -0.001457672 0.000088470 0.001663614 7 1 -0.000116861 0.000041745 -0.000069566 8 1 -0.000121711 0.000043009 0.000355340 9 1 0.000057266 -0.000007425 -0.000055787 10 1 -0.000062259 -0.000027957 -0.000083840 11 1 -0.000188403 0.000045869 0.000293535 12 1 -0.000072905 -0.000128390 -0.000164772 13 8 0.003230031 0.000541282 0.001465177 14 16 -0.000678115 -0.001920111 0.000151100 15 8 -0.000165122 0.004347892 0.002327191 16 6 0.000494445 -0.000089617 -0.001293434 17 6 -0.000420473 -0.001473097 -0.001190266 18 1 0.000033912 -0.000028561 -0.000163946 19 1 -0.000095468 -0.000210211 -0.000058053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347892 RMS 0.001090072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005365794 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.91543 # 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 -3.078948 0.253636 -0.495287 2 6 0 -2.123181 1.194635 -0.099517 3 6 0 -0.881939 0.763411 0.377114 4 6 0 -0.616771 -0.617373 0.504693 5 6 0 -1.596777 -1.554289 0.152962 6 6 0 -2.815165 -1.114805 -0.369885 7 1 0 0.664180 1.671314 1.632271 8 1 0 -4.029414 0.587438 -0.908469 9 1 0 -2.334856 2.258961 -0.193252 10 1 0 -1.401509 -2.618981 0.263482 11 1 0 -3.562449 -1.842428 -0.684986 12 1 0 0.925644 -2.109512 0.888463 13 8 0 1.317467 1.347657 -0.321058 14 16 0 1.802837 -0.276175 -0.479860 15 8 0 3.181476 -0.503008 -0.066225 16 6 0 0.272690 1.701081 0.598693 17 6 0 0.762740 -1.019526 0.859028 18 1 0 0.052953 2.752138 0.325389 19 1 0 1.080355 -0.660697 1.855316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398429 0.000000 3 C 2.418224 1.397789 0.000000 4 C 2.796593 2.432635 1.411791 0.000000 5 C 2.426037 2.810237 2.435770 1.400692 0.000000 6 C 1.399264 2.425995 2.796974 2.417697 1.396776 7 H 4.532916 3.315975 2.188651 2.854883 4.207707 8 H 1.088819 2.157965 3.404451 3.885193 3.410477 9 H 2.160145 1.089212 2.161702 3.422315 3.899423 10 H 3.411959 3.898236 3.423951 2.163431 1.088077 11 H 2.159454 3.411454 3.886333 3.404867 2.156165 12 H 4.851391 4.603132 3.432568 2.180093 2.685488 13 O 4.533841 3.451168 2.380373 2.878279 4.139905 14 S 4.910475 4.209699 3.003858 2.634439 3.686654 15 O 6.320563 5.569783 4.279218 3.842617 4.897442 16 C 3.811216 2.546405 1.503825 2.484996 3.780347 17 C 4.267749 3.761630 2.473070 1.479977 2.520282 18 H 4.089600 2.709598 2.198121 3.440099 4.614830 19 H 4.864272 4.186439 2.839676 2.169399 3.295990 6 7 8 9 10 6 C 0.000000 7 H 4.886402 0.000000 8 H 2.159191 5.446097 0.000000 9 H 3.412359 3.559787 2.485367 0.000000 10 H 2.159194 4.954522 4.308187 4.987390 0.000000 11 H 1.089568 5.964936 2.484401 4.309312 2.484409 12 H 4.070201 3.862157 5.920735 5.557385 2.462886 13 O 4.810899 2.084953 5.432506 3.766467 4.844455 14 S 4.694820 3.090364 5.911403 4.861025 4.038457 15 O 6.035413 3.734882 7.341347 6.170456 5.058637 16 C 4.289779 1.105638 4.692529 2.781672 4.645239 17 C 3.784271 2.801471 5.354541 4.631509 2.756248 18 H 4.864438 1.802698 4.782682 2.492759 5.564909 19 H 4.509191 2.379333 5.941892 4.938087 3.539556 11 12 13 14 15 11 H 0.000000 12 H 4.763408 0.000000 13 O 5.841461 3.683542 0.000000 14 S 5.592988 2.450081 1.702244 0.000000 15 O 6.903437 2.929345 2.639020 1.457118 0.000000 16 C 5.377042 3.876975 1.436110 2.722898 3.709604 17 C 4.665663 1.102485 2.702570 1.851215 2.640676 18 H 5.933130 4.971346 1.997362 3.589039 4.531775 19 H 5.422661 1.748657 2.970911 2.474446 2.851648 16 17 18 19 16 C 0.000000 17 C 2.776622 0.000000 18 H 1.108016 3.874793 0.000000 19 H 2.794534 1.105544 3.878618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208599 0.7339140 0.6049771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0915440983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734043807528E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989379 0.000252756 0.001725874 2 6 0.000188748 -0.000124056 -0.000453832 3 6 0.000554948 -0.000408729 -0.001783154 4 6 -0.000076132 -0.000548552 -0.001605620 5 6 -0.000721248 -0.000211673 -0.000540957 6 6 -0.001424962 0.000140578 0.001536000 7 1 -0.000103032 0.000021707 -0.000066575 8 1 -0.000105788 0.000045083 0.000310870 9 1 0.000048215 -0.000007191 -0.000058670 10 1 -0.000073872 -0.000021756 -0.000071186 11 1 -0.000172700 0.000049926 0.000268548 12 1 -0.000059249 -0.000103493 -0.000161035 13 8 0.002484227 0.000263078 0.001129307 14 16 0.000389180 -0.001269155 0.000170701 15 8 0.000155767 0.003538227 0.002094480 16 6 0.000325594 -0.000191421 -0.001109933 17 6 -0.000360152 -0.001212584 -0.001182764 18 1 0.000025422 -0.000033695 -0.000137746 19 1 -0.000085589 -0.000179051 -0.000064306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538227 RMS 0.000908508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006378690 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.18427 # 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 -3.085621 0.255238 -0.484501 2 6 0 -2.122205 1.194165 -0.102260 3 6 0 -0.878800 0.760700 0.366159 4 6 0 -0.617324 -0.620768 0.494557 5 6 0 -1.601592 -1.555663 0.149860 6 6 0 -2.824650 -1.113677 -0.360008 7 1 0 0.656953 1.672546 1.629064 8 1 0 -4.040065 0.591359 -0.886539 9 1 0 -2.331352 2.258888 -0.197664 10 1 0 -1.407505 -2.620781 0.258480 11 1 0 -3.577630 -1.839638 -0.665226 12 1 0 0.921334 -2.117451 0.875588 13 8 0 1.328400 1.348510 -0.316352 14 16 0 1.804650 -0.278662 -0.479460 15 8 0 3.183334 -0.487174 -0.055939 16 6 0 0.274228 1.699576 0.591842 17 6 0 0.760476 -1.026959 0.850984 18 1 0 0.054403 2.749917 0.315129 19 1 0 1.074198 -0.673940 1.850789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418507 1.397628 0.000000 4 C 2.796146 2.432044 1.411846 0.000000 5 C 2.425720 2.810010 2.436134 1.400581 0.000000 6 C 1.399119 2.426108 2.797667 2.417753 1.396850 7 H 4.525790 3.309086 2.187448 2.858351 4.208372 8 H 1.088841 2.157929 3.404633 3.884821 3.410275 9 H 2.160048 1.089256 2.161567 3.421912 3.899246 10 H 3.411683 3.898043 3.424257 2.163370 1.088092 11 H 2.159454 3.411621 3.887055 3.405019 2.156325 12 H 4.851308 4.602839 3.432748 2.180072 2.684668 13 O 4.550506 3.460684 2.383921 2.884696 4.151677 14 S 4.919332 4.210901 2.999375 2.632813 3.691783 15 O 6.327294 5.565770 4.270397 3.842642 4.907091 16 C 3.812246 2.545606 1.503960 2.487634 3.782939 17 C 4.268491 3.761903 2.473460 1.479988 2.520013 18 H 4.089325 2.707803 2.197830 3.441646 4.616020 19 H 4.860149 4.185834 2.841921 2.168741 3.290964 6 7 8 9 10 6 C 0.000000 7 H 4.882725 0.000000 8 H 2.159078 5.436837 0.000000 9 H 3.412315 3.551154 2.484935 0.000000 10 H 2.159211 4.957130 4.308049 4.987256 0.000000 11 H 1.089567 5.960780 2.484466 4.309262 2.484525 12 H 4.070216 3.873203 5.920999 5.557354 2.461230 13 O 4.828260 2.083383 5.451496 3.773150 4.854985 14 S 4.705522 3.093589 5.923120 4.860564 4.043268 15 O 6.048210 3.726423 7.350553 6.162200 5.072173 16 C 4.292256 1.105910 4.693281 2.779425 4.648100 17 C 3.785122 2.811308 5.355664 4.632046 2.755262 18 H 4.865400 1.802837 4.782055 2.489155 5.566397 19 H 4.503555 2.393585 5.937140 4.939171 3.533339 11 12 13 14 15 11 H 0.000000 12 H 4.763609 0.000000 13 O 5.861325 3.687725 0.000000 14 S 5.607147 2.448990 1.703263 0.000000 15 O 6.921780 2.939760 2.622657 1.457264 0.000000 16 C 5.379877 3.881875 1.435041 2.720901 3.696538 17 C 4.666744 1.102567 2.707040 1.849414 2.642749 18 H 5.934372 4.975636 1.996442 3.587064 4.517373 19 H 5.415597 1.748745 2.975134 2.473836 2.849377 16 17 18 19 16 C 0.000000 17 C 2.781651 0.000000 18 H 1.108201 3.879494 0.000000 19 H 2.803297 1.105737 3.888576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299728 0.7324905 0.6033664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0483415013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738796146894E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945739 0.000276210 0.001506739 2 6 0.000055727 -0.000104483 -0.000382415 3 6 0.000350195 -0.000379926 -0.001502985 4 6 -0.000122890 -0.000494792 -0.001430088 5 6 -0.000759510 -0.000149116 -0.000415522 6 6 -0.001345503 0.000170906 0.001420970 7 1 -0.000089059 0.000006878 -0.000061837 8 1 -0.000090813 0.000044402 0.000268276 9 1 0.000036246 -0.000006737 -0.000051517 10 1 -0.000079093 -0.000015975 -0.000056252 11 1 -0.000154032 0.000052210 0.000247342 12 1 -0.000048136 -0.000083439 -0.000162794 13 8 0.001831790 0.000092640 0.000799879 14 16 0.001156141 -0.000754445 0.000198170 15 8 0.000374841 0.002791000 0.001946577 16 6 0.000185369 -0.000240724 -0.000947277 17 6 -0.000295930 -0.001011116 -0.001192761 18 1 0.000017057 -0.000033915 -0.000113568 19 1 -0.000076662 -0.000159576 -0.000070937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791000 RMS 0.000776125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007331985 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.45307 # 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 -3.092906 0.257170 -0.473644 2 6 0 -2.121985 1.193787 -0.104789 3 6 0 -0.876530 0.757855 0.355529 4 6 0 -0.618183 -0.624207 0.484093 5 6 0 -1.607227 -1.556834 0.147154 6 6 0 -2.834857 -1.112217 -0.349513 7 1 0 0.649832 1.672797 1.625522 8 1 0 -4.051003 0.595655 -0.864881 9 1 0 -2.328420 2.258928 -0.201846 10 1 0 -1.414608 -2.622410 0.254014 11 1 0 -3.593562 -1.836476 -0.644422 12 1 0 0.917256 -2.125135 0.860523 13 8 0 1.337570 1.348717 -0.312754 14 16 0 1.808583 -0.280211 -0.478950 15 8 0 3.186386 -0.472957 -0.044734 16 6 0 0.275091 1.697620 0.585085 17 6 0 0.758329 -1.034162 0.841628 18 1 0 0.055360 2.747380 0.305466 19 1 0 1.067961 -0.687685 1.845216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418788 1.397530 0.000000 4 C 2.796129 2.431729 1.411866 0.000000 5 C 2.425540 2.809692 2.436211 1.400546 0.000000 6 C 1.399007 2.426052 2.798088 2.417994 1.396939 7 H 4.518693 3.302483 2.186271 2.861285 4.208373 8 H 1.088847 2.157918 3.404848 3.884848 3.410201 9 H 2.159941 1.089294 2.161452 3.421680 3.898970 10 H 3.411473 3.897753 3.424328 2.163341 1.088105 11 H 2.159439 3.411633 3.887508 3.405293 2.156460 12 H 4.851471 4.602614 3.432829 2.179921 2.684189 13 O 4.565794 3.469261 2.387039 2.890045 4.162400 14 S 4.930862 4.214503 2.997294 2.633435 3.699937 15 O 6.336131 5.564211 4.264082 3.844122 4.918367 16 C 3.813031 2.544749 1.504023 2.489783 3.785020 17 C 4.269601 3.762402 2.473940 1.480095 2.520186 18 H 4.088977 2.706066 2.197529 3.442843 4.616873 19 H 4.856200 4.185476 2.844257 2.167894 3.285645 6 7 8 9 10 6 C 0.000000 7 H 4.878537 0.000000 8 H 2.159037 5.427724 0.000000 9 H 3.412170 3.542995 2.484629 0.000000 10 H 2.159174 4.959007 4.307951 4.987015 0.000000 11 H 1.089567 5.956008 2.484576 4.309152 2.484495 12 H 4.070447 3.883429 5.921428 5.557252 2.460229 13 O 4.844243 2.082048 5.468881 3.778924 4.864726 14 S 4.719166 3.096086 5.937241 4.861977 4.051184 15 O 6.062747 3.718618 7.361682 6.156376 5.087096 16 C 4.294232 1.106145 4.693806 2.777157 4.650521 17 C 3.786277 2.820263 5.357066 4.632635 2.754901 18 H 4.866091 1.802962 4.781406 2.485631 5.567593 19 H 4.497671 2.407275 5.932569 4.940486 3.526788 11 12 13 14 15 11 H 0.000000 12 H 4.763996 0.000000 13 O 5.879755 3.690649 0.000000 14 S 5.624279 2.447937 1.703785 0.000000 15 O 6.941649 2.949260 2.609301 1.457407 0.000000 16 C 5.382192 3.886089 1.434123 2.719482 3.685609 17 C 4.668084 1.102650 2.710393 1.848081 2.645004 18 H 5.935373 4.979191 1.995623 3.585443 4.505167 19 H 5.408124 1.748883 2.979339 2.473116 2.847059 16 17 18 19 16 C 0.000000 17 C 2.786030 0.000000 18 H 1.108361 3.883515 0.000000 19 H 2.811806 1.105941 3.898187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2398039 0.7305635 0.6014441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9858599861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742918339722E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882577 0.000277184 0.001322603 2 6 -0.000046720 -0.000085640 -0.000293374 3 6 0.000200360 -0.000338828 -0.001267530 4 6 -0.000144151 -0.000434372 -0.001288637 5 6 -0.000748935 -0.000098520 -0.000317304 6 6 -0.001236315 0.000180765 0.001307977 7 1 -0.000074466 -0.000003469 -0.000056181 8 1 -0.000078367 0.000041782 0.000231222 9 1 0.000024378 -0.000005894 -0.000040042 10 1 -0.000078516 -0.000011106 -0.000043476 11 1 -0.000134236 0.000052329 0.000226802 12 1 -0.000039692 -0.000066661 -0.000166205 13 8 0.001309464 -0.000003752 0.000494768 14 16 0.001648848 -0.000363619 0.000203808 15 8 0.000492636 0.002151476 0.001871225 16 6 0.000084894 -0.000256436 -0.000813394 17 6 -0.000238974 -0.000856630 -0.001201579 18 1 0.000010328 -0.000031284 -0.000093104 19 1 -0.000067957 -0.000147325 -0.000077579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151476 RMS 0.000684390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008110509 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.72188 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100538 0.259305 -0.462822 2 6 0 -2.122501 1.193510 -0.106849 3 6 0 -0.875038 0.755028 0.345415 4 6 0 -0.619241 -0.627543 0.473430 5 6 0 -1.613343 -1.557796 0.144818 6 6 0 -2.845370 -1.110536 -0.338659 7 1 0 0.643191 1.672178 1.621633 8 1 0 -4.061950 0.600105 -0.843768 9 1 0 -2.326270 2.259067 -0.205302 10 1 0 -1.422346 -2.623831 0.250096 11 1 0 -3.609656 -1.833108 -0.623103 12 1 0 0.913415 -2.132540 0.843248 13 8 0 1.344906 1.348472 -0.310534 14 16 0 1.814286 -0.280868 -0.478400 15 8 0 3.190242 -0.460657 -0.032418 16 6 0 0.275400 1.695386 0.578475 17 6 0 0.756343 -1.041107 0.831032 18 1 0 0.055873 2.744717 0.296563 19 1 0 1.061872 -0.702036 1.838632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398575 0.000000 3 C 2.419058 1.397488 0.000000 4 C 2.796409 2.431614 1.411851 0.000000 5 C 2.425455 2.809317 2.436081 1.400570 0.000000 6 C 1.398926 2.425882 2.798302 2.418351 1.397026 7 H 4.511837 3.296335 2.185158 2.863707 4.207809 8 H 1.088842 2.157925 3.405080 3.885148 3.410208 9 H 2.159828 1.089324 2.161364 3.421570 3.898627 10 H 3.411313 3.897399 3.424226 2.163336 1.088115 11 H 2.159417 3.411534 3.887752 3.405635 2.156563 12 H 4.851656 4.602400 3.432849 2.179637 2.683774 13 O 4.579460 3.476840 2.389685 2.894323 4.171928 14 S 4.944444 4.220205 2.997368 2.635947 3.710470 15 O 6.346457 5.564805 4.259947 3.846543 4.930473 16 C 3.813605 2.543910 1.504026 2.491468 3.786634 17 C 4.270909 3.763094 2.474536 1.480252 2.520570 18 H 4.088627 2.704496 2.197235 3.443719 4.617459 19 H 4.852477 4.185478 2.846815 2.166903 3.279956 6 7 8 9 10 6 C 0.000000 7 H 4.874043 0.000000 8 H 2.159050 5.419031 0.000000 9 H 3.411961 3.535509 2.484428 0.000000 10 H 2.159095 4.960166 4.307878 4.986699 0.000000 11 H 1.089565 5.950846 2.484711 4.309007 2.484360 12 H 4.070610 3.892914 5.921793 5.557088 2.459467 13 O 4.858593 2.080975 5.484386 3.783885 4.873519 14 S 4.735004 3.097739 5.953130 4.865188 4.061523 15 O 6.078218 3.711110 7.374130 6.152942 5.102461 16 C 4.295758 1.106340 4.694147 2.775018 4.652505 17 C 3.787523 2.828386 5.358590 4.633319 2.754848 18 H 4.866590 1.803079 4.780814 2.482404 5.568537 19 H 4.491549 2.420594 5.928271 4.942196 3.519670 11 12 13 14 15 11 H 0.000000 12 H 4.764244 0.000000 13 O 5.896426 3.692539 0.000000 14 S 5.643539 2.446837 1.703891 0.000000 15 O 6.962122 2.957351 2.599146 1.457560 0.000000 16 C 5.384024 3.889753 1.433363 2.718590 3.676685 17 C 4.669445 1.102745 2.712871 1.847111 2.646948 18 H 5.936192 4.982156 1.994911 3.584236 4.495211 19 H 5.400244 1.749048 2.983891 2.472275 2.844126 16 17 18 19 16 C 0.000000 17 C 2.789890 0.000000 18 H 1.108496 3.887002 0.000000 19 H 2.820313 1.106153 3.907700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499752 0.7282863 0.5993085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9090914929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746568718499E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810997 0.000263815 0.001176967 2 6 -0.000116639 -0.000068846 -0.000200160 3 6 0.000098260 -0.000294174 -0.001070601 4 6 -0.000150467 -0.000374941 -0.001165940 5 6 -0.000706069 -0.000060957 -0.000249323 6 6 -0.001113255 0.000176883 0.001194092 7 1 -0.000059805 -0.000010137 -0.000050593 8 1 -0.000068445 0.000038160 0.000201275 9 1 0.000014345 -0.000004711 -0.000027477 10 1 -0.000073900 -0.000007369 -0.000034543 11 1 -0.000115373 0.000050356 0.000205824 12 1 -0.000033491 -0.000052320 -0.000168366 13 8 0.000917480 -0.000055782 0.000226858 14 16 0.001917582 -0.000086473 0.000187109 15 8 0.000523717 0.001643456 0.001843036 16 6 0.000023191 -0.000252481 -0.000709628 17 6 -0.000192245 -0.000738256 -0.001198314 18 1 0.000005618 -0.000027472 -0.000076820 19 1 -0.000059506 -0.000138751 -0.000083396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917582 RMS 0.000620669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008700902 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.99078 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108277 0.261533 -0.452066 2 6 0 -2.123641 1.193331 -0.108262 3 6 0 -0.874167 0.752329 0.335950 4 6 0 -0.620412 -0.630682 0.462735 5 6 0 -1.619622 -1.558567 0.142743 6 6 0 -2.855819 -1.108741 -0.327737 7 1 0 0.637354 1.670861 1.617376 8 1 0 -4.072706 0.604547 -0.823242 9 1 0 -2.324938 2.259289 -0.207711 10 1 0 -1.430255 -2.625047 0.246547 11 1 0 -3.625400 -1.829672 -0.601858 12 1 0 0.909803 -2.139647 0.824039 13 8 0 1.350556 1.347919 -0.309821 14 16 0 1.821290 -0.280773 -0.477885 15 8 0 3.194459 -0.450226 -0.018897 16 6 0 0.275345 1.693015 0.572007 17 6 0 0.754527 -1.047786 0.819400 18 1 0 0.056062 2.742064 0.288424 19 1 0 1.056119 -0.716942 1.831151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398555 0.000000 3 C 2.419318 1.397495 0.000000 4 C 2.796852 2.431617 1.411802 0.000000 5 C 2.425419 2.808911 2.435831 1.400638 0.000000 6 C 1.398872 2.425653 2.798394 2.418766 1.397096 7 H 4.505392 3.290738 2.184136 2.865706 4.206862 8 H 1.088831 2.157943 3.405322 3.885597 3.410251 9 H 2.159713 1.089347 2.161304 3.421526 3.898245 10 H 3.411182 3.897010 3.424017 2.163348 1.088124 11 H 2.159396 3.411373 3.887866 3.406008 2.156635 12 H 4.851709 4.602142 3.432827 2.179237 2.683246 13 O 4.591477 3.483471 2.391890 2.897658 4.180243 14 S 4.959374 4.227539 2.999185 2.639907 3.722608 15 O 6.357572 5.566997 4.257437 3.849386 4.942664 16 C 3.814022 2.543145 1.503992 2.492767 3.787869 17 C 4.272259 3.763910 2.475234 1.480420 2.520981 18 H 4.088325 2.703154 2.196959 3.444331 4.617853 19 H 4.848988 4.185850 2.849629 2.165816 3.273934 6 7 8 9 10 6 C 0.000000 7 H 4.869488 0.000000 8 H 2.159096 5.410944 0.000000 9 H 3.411726 3.528791 2.484300 0.000000 10 H 2.158986 4.960747 4.307815 4.986336 0.000000 11 H 1.089559 5.945570 2.484857 4.308847 2.484165 12 H 4.070536 3.901741 5.921953 5.556860 2.458654 13 O 4.871252 2.080153 5.497997 3.788176 4.881282 14 S 4.752202 3.098499 5.970113 4.869919 4.073447 15 O 6.093840 3.703402 7.387232 6.151493 5.117449 16 C 4.296925 1.106498 4.694362 2.773103 4.654101 17 C 3.788699 2.835760 5.360098 4.634092 2.754848 18 H 4.866971 1.803189 4.780325 2.479593 5.569270 19 H 4.485261 2.433652 5.924270 4.944335 3.511964 11 12 13 14 15 11 H 0.000000 12 H 4.764172 0.000000 13 O 5.911219 3.693646 0.000000 14 S 5.664000 2.445655 1.703665 0.000000 15 O 6.982349 2.963839 2.591900 1.457730 0.000000 16 C 5.385452 3.892987 1.432756 2.718098 3.669315 17 C 4.670662 1.102856 2.714737 1.846413 2.648224 18 H 5.936879 4.984662 1.994304 3.583406 4.487170 19 H 5.392061 1.749221 2.988998 2.471311 2.840126 16 17 18 19 16 C 0.000000 17 C 2.793351 0.000000 18 H 1.108607 3.890084 0.000000 19 H 2.828947 1.106371 3.917249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601704 0.7258195 0.5970676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8241952495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749863851360E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.97D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737767 0.000244693 0.001065025 2 6 -0.000158386 -0.000053999 -0.000110842 3 6 0.000033417 -0.000251966 -0.000907018 4 6 -0.000147288 -0.000321247 -0.001056948 5 6 -0.000645973 -0.000034883 -0.000208652 6 6 -0.000988578 0.000166462 0.001081013 7 1 -0.000045917 -0.000013986 -0.000045894 8 1 -0.000060270 0.000034321 0.000178146 9 1 0.000006721 -0.000003361 -0.000015355 10 1 -0.000067162 -0.000004716 -0.000029467 11 1 -0.000098684 0.000046876 0.000184702 12 1 -0.000028993 -0.000040187 -0.000167866 13 8 0.000633189 -0.000085666 0.000001115 14 16 0.002025297 0.000092742 0.000160449 15 8 0.000492629 0.001265804 0.001834457 16 6 -0.000008001 -0.000238453 -0.000632201 17 6 -0.000155243 -0.000647149 -0.001178659 18 1 0.000002717 -0.000023594 -0.000064411 19 1 -0.000051708 -0.000131691 -0.000087595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025297 RMS 0.000573429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009188252 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 7.25977 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.115941 0.263792 -0.441348 2 6 0 -2.125254 1.193248 -0.108922 3 6 0 -0.873741 0.749810 0.327190 4 6 0 -0.621626 -0.633592 0.452137 5 6 0 -1.625819 -1.559179 0.140776 6 6 0 -2.865944 -1.106899 -0.316987 7 1 0 0.632535 1.669037 1.612731 8 1 0 -4.083146 0.608905 -0.803195 9 1 0 -2.324345 2.259589 -0.208896 10 1 0 -1.437992 -2.626084 0.243096 11 1 0 -3.640456 -1.826247 -0.581164 12 1 0 0.906390 -2.146458 0.803319 13 8 0 1.354759 1.347134 -0.310628 14 16 0 1.829152 -0.280120 -0.477444 15 8 0 3.198661 -0.441364 -0.004183 16 6 0 0.275117 1.690604 0.565638 17 6 0 0.752871 -1.054218 0.806990 18 1 0 0.056065 2.739492 0.280936 19 1 0 1.050795 -0.732283 1.822937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398518 0.000000 3 C 2.419571 1.397540 0.000000 4 C 2.797359 2.431672 1.411727 0.000000 5 C 2.425399 2.808494 2.435529 1.400736 0.000000 6 C 1.398842 2.425404 2.798429 2.419201 1.397145 7 H 4.499447 3.285707 2.183223 2.867403 4.205733 8 H 1.088817 2.157964 3.405570 3.886100 3.410298 9 H 2.159598 1.089365 2.161267 3.421507 3.897846 10 H 3.411064 3.896606 3.423757 2.163372 1.088133 11 H 2.159381 3.411187 3.887916 3.406386 2.156684 12 H 4.851561 4.601813 3.432773 2.178744 2.682524 13 O 4.601942 3.489249 2.393704 2.900204 4.187394 14 S 4.975046 4.236030 3.002302 2.644877 3.735641 15 O 6.368874 5.570189 4.255956 3.852243 4.954405 16 C 3.814326 2.542475 1.503936 2.493775 3.788820 17 C 4.273547 3.764784 2.476003 1.480571 2.521307 18 H 4.088081 2.702039 2.196705 3.444745 4.618112 19 H 4.845703 4.186531 2.852665 2.164677 3.267672 6 7 8 9 10 6 C 0.000000 7 H 4.865078 0.000000 8 H 2.159158 5.403538 0.000000 9 H 3.411489 3.522814 2.484216 0.000000 10 H 2.158857 4.960952 4.307751 4.985952 0.000000 11 H 1.089550 5.940424 2.485003 4.308687 2.483947 12 H 4.070168 3.910006 5.921856 5.556570 2.457644 13 O 4.882279 2.079552 5.509847 3.791930 4.887998 14 S 4.770035 3.098376 5.987633 4.875836 4.086190 15 O 6.109028 3.695025 7.400419 6.151476 5.131540 16 C 4.297826 1.106623 4.694490 2.771435 4.655380 17 C 3.789712 2.842502 5.361505 4.634932 2.754745 18 H 4.867276 1.803295 4.779938 2.477215 5.569834 19 H 4.478890 2.446521 5.920533 4.946839 3.503775 11 12 13 14 15 11 H 0.000000 12 H 4.763731 0.000000 13 O 5.924163 3.694197 0.000000 14 S 5.684881 2.444394 1.703183 0.000000 15 O 7.001738 2.968824 2.587008 1.457920 0.000000 16 C 5.386567 3.895900 1.432285 2.717866 3.662935 17 C 4.671651 1.102982 2.716216 1.845909 2.648675 18 H 5.937462 4.986827 1.993795 3.582881 4.480520 19 H 5.383706 1.749389 2.994740 2.470231 2.834842 16 17 18 19 16 C 0.000000 17 C 2.796524 0.000000 18 H 1.108696 3.892880 0.000000 19 H 2.837755 1.106593 3.926892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701827 0.7232953 0.5948127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7368342343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752881724109E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666862 0.000225556 0.000978705 2 6 -0.000178961 -0.000040645 -0.000029466 3 6 -0.000005334 -0.000214975 -0.000771111 4 6 -0.000138270 -0.000275172 -0.000959905 5 6 -0.000579988 -0.000017374 -0.000189354 6 6 -0.000870123 0.000154607 0.000971515 7 1 -0.000033389 -0.000015833 -0.000042399 8 1 -0.000053145 0.000030758 0.000160541 9 1 0.000001367 -0.000002029 -0.000004295 10 1 -0.000059779 -0.000002913 -0.000027492 11 1 -0.000084468 0.000042677 0.000164168 12 1 -0.000025718 -0.000030195 -0.000164561 13 8 0.000428000 -0.000107014 -0.000184092 14 16 0.002029851 0.000194360 0.000135890 15 8 0.000425515 0.001000243 0.001825176 16 6 -0.000018657 -0.000220487 -0.000575018 17 6 -0.000126339 -0.000576239 -0.001143256 18 1 0.000001206 -0.000020202 -0.000055196 19 1 -0.000044906 -0.000125122 -0.000089851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029851 RMS 0.000535181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009668820 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 7.52884 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123412 0.266063 -0.430623 2 6 0 -2.127198 1.193261 -0.108781 3 6 0 -0.873610 0.747484 0.319138 4 6 0 -0.622835 -0.636276 0.441714 5 6 0 -1.631781 -1.559663 0.138770 6 6 0 -2.875594 -1.105040 -0.306580 7 1 0 0.628838 1.666877 1.607680 8 1 0 -4.093208 0.613173 -0.783469 9 1 0 -2.324362 2.259972 -0.208777 10 1 0 -1.445351 -2.626974 0.239475 11 1 0 -3.654646 -1.822861 -0.561347 12 1 0 0.903136 -2.152994 0.781523 13 8 0 1.357754 1.346132 -0.312897 14 16 0 1.837522 -0.279109 -0.477077 15 8 0 3.202592 -0.433667 0.011626 16 6 0 0.274864 1.688207 0.559310 17 6 0 0.751354 -1.060439 0.794053 18 1 0 0.055996 2.737030 0.273942 19 1 0 1.045912 -0.747936 1.814165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398471 0.000000 3 C 2.419818 1.397610 0.000000 4 C 2.797870 2.431740 1.411632 0.000000 5 C 2.425375 2.808079 2.435217 1.400854 0.000000 6 C 1.398829 2.425161 2.798448 2.419630 1.397172 7 H 4.494034 3.281202 2.182424 2.868915 4.204599 8 H 1.088802 2.157985 3.405818 3.886604 3.410332 9 H 2.159483 1.089378 2.161248 3.421489 3.897443 10 H 3.410950 3.896202 3.423478 2.163403 1.088141 11 H 2.159376 3.410998 3.887942 3.406758 2.156715 12 H 4.851209 4.601412 3.432696 2.178185 2.681600 13 O 4.610993 3.494270 2.395169 2.902087 4.193443 14 S 4.991016 4.245294 3.006341 2.650491 3.749020 15 O 6.379932 5.573872 4.255009 3.854856 4.965400 16 C 3.814543 2.541892 1.503873 2.494576 3.789565 17 C 4.274723 3.765679 2.476821 1.480693 2.521499 18 H 4.087875 2.701117 2.196475 3.445018 4.618271 19 H 4.842575 4.187433 2.855863 2.163516 3.261271 6 7 8 9 10 6 C 0.000000 7 H 4.860963 0.000000 8 H 2.159227 5.396814 0.000000 9 H 3.411264 3.517480 2.484156 0.000000 10 H 2.158716 4.960988 4.307681 4.985562 0.000000 11 H 1.089539 5.935586 2.485144 4.308536 2.483726 12 H 4.069519 3.917804 5.921515 5.556231 2.456393 13 O 4.891781 2.079138 5.520114 3.795251 4.893678 14 S 4.787974 3.097417 6.005298 4.882643 4.099167 15 O 6.123426 3.685632 7.413282 6.152357 5.144500 16 C 4.298532 1.106722 4.694550 2.769991 4.656417 17 C 3.790533 2.848729 5.362774 4.635821 2.754470 18 H 4.867517 1.803395 4.779621 2.475219 5.570257 19 H 4.472504 2.459250 5.916999 4.949601 3.495257 11 12 13 14 15 11 H 0.000000 12 H 4.762947 0.000000 13 O 5.935352 3.694362 0.000000 14 S 5.705627 2.443072 1.702510 0.000000 15 O 7.019962 2.972596 2.583878 1.458127 0.000000 16 C 5.387441 3.898581 1.431926 2.717781 3.657034 17 C 4.672391 1.103118 2.717470 1.845538 2.648320 18 H 5.937944 4.988749 1.993377 3.582591 4.474728 19 H 5.375292 1.749548 3.001126 2.469055 2.828282 16 17 18 19 16 C 0.000000 17 C 2.799501 0.000000 18 H 1.108768 3.895486 0.000000 19 H 2.846748 1.106820 3.936650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2799029 0.7208045 0.5926080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6512509156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755672996396E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.19D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600500 0.000209002 0.000910268 2 6 -0.000185151 -0.000028483 0.000042426 3 6 -0.000027228 -0.000183775 -0.000657378 4 6 -0.000126205 -0.000236638 -0.000873553 5 6 -0.000515254 -0.000005608 -0.000184896 6 6 -0.000761932 0.000143971 0.000867773 7 1 -0.000022451 -0.000016374 -0.000040017 8 1 -0.000046690 0.000027666 0.000146979 9 1 -0.000002141 -0.000000830 0.000005508 10 1 -0.000052651 -0.000001667 -0.000027664 11 1 -0.000072532 0.000038384 0.000144814 12 1 -0.000023288 -0.000022160 -0.000158970 13 8 0.000277723 -0.000126614 -0.000333617 14 16 0.001974529 0.000239316 0.000119852 15 8 0.000343244 0.000822145 0.001804683 16 6 -0.000017119 -0.000202164 -0.000532057 17 6 -0.000103783 -0.000520037 -0.001095434 18 1 0.000000656 -0.000017447 -0.000048411 19 1 -0.000039228 -0.000118686 -0.000090306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974529 RMS 0.000502054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010202183 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.79796 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130624 0.268351 -0.419851 2 6 0 -2.129356 1.193375 -0.107828 3 6 0 -0.873663 0.745343 0.311772 4 6 0 -0.624004 -0.638757 0.431509 5 6 0 -1.637428 -1.560040 0.136599 6 6 0 -2.884701 -1.103168 -0.296630 7 1 0 0.626292 1.664514 1.602219 8 1 0 -4.102867 0.617377 -0.763921 9 1 0 -2.324856 2.260448 -0.207330 10 1 0 -1.452234 -2.627746 0.235460 11 1 0 -3.667908 -1.819513 -0.542609 12 1 0 0.900001 -2.159285 0.759033 13 8 0 1.359736 1.344895 -0.316542 14 16 0 1.846156 -0.277912 -0.476758 15 8 0 3.206103 -0.426733 0.028385 16 6 0 0.274685 1.685850 0.552972 17 6 0 0.749956 -1.066491 0.780804 18 1 0 0.055945 2.734673 0.267291 19 1 0 1.041430 -0.763793 1.804998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398415 0.000000 3 C 2.420056 1.397699 0.000000 4 C 2.798357 2.431805 1.411523 0.000000 5 C 2.425342 2.807673 2.434915 1.400986 0.000000 6 C 1.398830 2.424933 2.798467 2.420044 1.397179 7 H 4.489149 3.277168 2.181741 2.870341 4.203596 8 H 1.088788 2.158003 3.406061 3.887082 3.410347 9 H 2.159370 1.089388 2.161244 3.421462 3.897047 10 H 3.410837 3.895806 3.423200 2.163442 1.088149 11 H 2.159379 3.410816 3.887963 3.407116 2.156733 12 H 4.850683 4.600954 3.432606 2.177583 2.680497 13 O 4.618761 3.498612 2.396312 2.903392 4.198449 14 S 5.006994 4.255055 3.011021 2.656474 3.762368 15 O 6.390475 5.577672 4.254240 3.857096 4.975529 16 C 3.814685 2.541378 1.503807 2.495234 3.790164 17 C 4.275778 3.766576 2.477674 1.480787 2.521545 18 H 4.087680 2.700343 2.196266 3.445189 4.618349 19 H 4.839557 4.188472 2.859160 2.162355 3.254819 6 7 8 9 10 6 C 0.000000 7 H 4.857238 0.000000 8 H 2.159297 5.390738 0.000000 9 H 3.411057 3.512675 2.484109 0.000000 10 H 2.158569 4.961028 4.307603 4.985176 0.000000 11 H 1.089527 5.931179 2.485276 4.308396 2.483514 12 H 4.068633 3.925215 5.920974 5.555862 2.454913 13 O 4.899863 2.078880 5.528966 3.798208 4.898343 14 S 4.805674 3.095680 6.022864 4.890114 4.111977 15 O 6.136864 3.675010 7.425561 6.153700 5.156302 16 C 4.299089 1.106798 4.694551 2.768725 4.657272 17 C 3.791166 2.854541 5.363905 4.636745 2.754008 18 H 4.867692 1.803488 4.779336 2.473534 5.570562 19 H 4.466153 2.471869 5.913609 4.952513 3.486565 11 12 13 14 15 11 H 0.000000 12 H 4.761881 0.000000 13 O 5.944896 3.694252 0.000000 14 S 5.725886 2.441711 1.701698 0.000000 15 O 7.036895 2.975515 2.581998 1.458346 0.000000 16 C 5.388126 3.901095 1.431657 2.717762 3.651221 17 C 4.672899 1.103261 2.718600 1.845258 2.647279 18 H 5.938318 4.990498 1.993042 3.582477 4.469347 19 H 5.366905 1.749698 3.008126 2.467808 2.820598 16 17 18 19 16 C 0.000000 17 C 2.802352 0.000000 18 H 1.108824 3.897974 0.000000 19 H 2.855910 1.107049 3.946516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892863 0.7184013 0.5904937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5701866210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758271786865E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539665 0.000195575 0.000853805 2 6 -0.000182268 -0.000017397 0.000104590 3 6 -0.000038742 -0.000157948 -0.000561270 4 6 -0.000113010 -0.000204622 -0.000796621 5 6 -0.000455567 0.000002502 -0.000189565 6 6 -0.000665460 0.000135400 0.000771177 7 1 -0.000013104 -0.000016131 -0.000038495 8 1 -0.000040769 0.000025055 0.000136205 9 1 -0.000004254 0.000000163 0.000014026 10 1 -0.000046216 -0.000000741 -0.000029126 11 1 -0.000062550 0.000034355 0.000126968 12 1 -0.000021428 -0.000015794 -0.000151807 13 8 0.000165168 -0.000146922 -0.000452847 14 16 0.001887778 0.000246143 0.000113581 15 8 0.000259116 0.000707731 0.001770020 16 6 -0.000009103 -0.000185284 -0.000498589 17 6 -0.000086041 -0.000474483 -0.001039355 18 1 0.000000726 -0.000015292 -0.000043374 19 1 -0.000034614 -0.000112314 -0.000089322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887778 RMS 0.000472317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010803355 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.06711 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137543 0.270670 -0.409009 2 6 0 -2.131639 1.193593 -0.106074 3 6 0 -0.873822 0.743367 0.305062 4 6 0 -0.625116 -0.641063 0.421542 5 6 0 -1.642726 -1.560326 0.134174 6 6 0 -2.893244 -1.101276 -0.287206 7 1 0 0.624882 1.662043 1.596351 8 1 0 -4.112114 0.621552 -0.744452 9 1 0 -2.325708 2.261028 -0.204573 10 1 0 -1.458614 -2.628424 0.230895 11 1 0 -3.680243 -1.816186 -0.525064 12 1 0 0.896948 -2.165358 0.736157 13 8 0 1.360856 1.343392 -0.321467 14 16 0 1.854892 -0.276666 -0.476452 15 8 0 3.209124 -0.420223 0.045931 16 6 0 0.274645 1.683539 0.546592 17 6 0 0.748656 -1.072409 0.767416 18 1 0 0.055972 2.732408 0.260861 19 1 0 1.037291 -0.779764 1.795577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398355 0.000000 3 C 2.420283 1.397799 0.000000 4 C 2.798814 2.431862 1.411406 0.000000 5 C 2.425299 2.807281 2.434629 1.401127 0.000000 6 C 1.398841 2.424721 2.798492 2.420439 1.397170 7 H 4.484777 3.273547 2.181171 2.871754 4.202817 8 H 1.088774 2.158016 3.406296 3.887530 3.410345 9 H 2.159258 1.089396 2.161249 3.421427 3.896661 10 H 3.410722 3.895423 3.422930 2.163485 1.088156 11 H 2.159390 3.410644 3.887984 3.407459 2.156742 12 H 4.850027 4.600462 3.432513 2.176956 2.679252 13 O 4.625363 3.502336 2.397155 2.904171 4.202463 14 S 5.022801 4.265123 3.016141 2.662634 3.775445 15 O 6.400350 5.581331 4.253414 3.858918 4.984783 16 C 3.814760 2.540910 1.503741 2.495793 3.790654 17 C 4.276724 3.767472 2.478557 1.480857 2.521461 18 H 4.087470 2.699674 2.196077 3.445287 4.618353 19 H 4.836616 4.189575 2.862502 2.161205 3.248389 6 7 8 9 10 6 C 0.000000 7 H 4.853961 0.000000 8 H 2.159365 5.385268 0.000000 9 H 3.410868 3.508288 2.484069 0.000000 10 H 2.158418 4.961203 4.307517 4.984799 0.000000 11 H 1.089514 5.927275 2.485400 4.308267 2.483312 12 H 4.067567 3.932296 5.920285 5.555482 2.453241 13 O 4.906622 2.078755 5.536548 3.800851 4.902023 14 S 4.822924 3.093223 6.040181 4.898084 4.124370 15 O 6.149285 3.663050 7.437104 6.155178 5.167024 16 C 4.299527 1.106853 4.694493 2.767594 4.657990 17 C 3.791634 2.860014 5.364916 4.637701 2.753375 18 H 4.867791 1.803572 4.779049 2.472089 5.570761 19 H 4.459873 2.484390 5.910314 4.955480 3.477832 11 12 13 14 15 11 H 0.000000 12 H 4.760596 0.000000 13 O 5.952904 3.693928 0.000000 14 S 5.745451 2.440335 1.700788 0.000000 15 O 7.052526 2.977929 2.580971 1.458573 0.000000 16 C 5.388660 3.903486 1.431461 2.717757 3.645221 17 C 4.673206 1.103407 2.719660 1.845040 2.645711 18 H 5.938576 4.992119 1.992785 3.582494 4.464038 19 H 5.358608 1.749840 3.015686 2.466515 2.812007 16 17 18 19 16 C 0.000000 17 C 2.805120 0.000000 18 H 1.108866 3.900389 0.000000 19 H 2.865215 1.107279 3.956474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983217 0.7161139 0.5884923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4952111216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000403 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760702850398E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484602 0.000184696 0.000805243 2 6 -0.000173867 -0.000007434 0.000157365 3 6 -0.000043985 -0.000136638 -0.000479397 4 6 -0.000099935 -0.000178021 -0.000727926 5 6 -0.000402328 0.000008289 -0.000198872 6 6 -0.000580726 0.000128917 0.000682441 7 1 -0.000005234 -0.000015465 -0.000037592 8 1 -0.000035331 0.000022840 0.000127306 9 1 -0.000005360 0.000000930 0.000021317 10 1 -0.000040631 0.000000038 -0.000031193 11 1 -0.000054211 0.000030733 0.000110767 12 1 -0.000019947 -0.000010786 -0.000143752 13 8 0.000079214 -0.000168046 -0.000546373 14 16 0.001786670 0.000229527 0.000115314 15 8 0.000180023 0.000637294 0.001722512 16 6 0.000001847 -0.000170496 -0.000471346 17 6 -0.000071860 -0.000436676 -0.000978957 18 1 0.000001162 -0.000013640 -0.000039564 19 1 -0.000030896 -0.000106062 -0.000087294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786670 RMS 0.000445236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011453589 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.33628 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144150 0.273035 -0.398090 2 6 0 -2.133982 1.193916 -0.103549 3 6 0 -0.874034 0.741536 0.298973 4 6 0 -0.626158 -0.643219 0.411825 5 6 0 -1.647671 -1.560532 0.131442 6 6 0 -2.901230 -1.099357 -0.278348 7 1 0 0.624564 1.659531 1.590092 8 1 0 -4.120947 0.625731 -0.725005 9 1 0 -2.326815 2.261719 -0.200545 10 1 0 -1.464502 -2.629021 0.225684 11 1 0 -3.691685 -1.812867 -0.508769 12 1 0 0.893951 -2.171237 0.713130 13 8 0 1.361232 1.341593 -0.327565 14 16 0 1.863623 -0.275467 -0.476125 15 8 0 3.211625 -0.413871 0.064105 16 6 0 0.274780 1.681271 0.540147 17 6 0 0.747439 -1.078219 0.754019 18 1 0 0.056121 2.730214 0.254560 19 1 0 1.033437 -0.795778 1.786013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.420499 1.397906 0.000000 4 C 2.799243 2.431914 1.411284 0.000000 5 C 2.425247 2.806902 2.434358 1.401273 0.000000 6 C 1.398859 2.424525 2.798518 2.420816 1.397147 7 H 4.480898 3.270290 2.180711 2.873200 4.202323 8 H 1.088761 2.158025 3.406521 3.887951 3.410329 9 H 2.159149 1.089402 2.161261 3.421387 3.896287 10 H 3.410607 3.895053 3.422671 2.163533 1.088164 11 H 2.159406 3.410482 3.888005 3.407789 2.156742 12 H 4.849282 4.599956 3.432425 2.176318 2.677904 13 O 4.630902 3.505498 2.397714 2.904462 4.205534 14 S 5.038327 4.275365 3.021562 2.668840 3.788102 15 O 6.409472 5.584675 4.252380 3.860322 4.993208 16 C 3.814774 2.540471 1.503676 2.496279 3.791061 17 C 4.277582 3.768369 2.479465 1.480909 2.521265 18 H 4.087226 2.699075 2.195906 3.445328 4.618286 19 H 4.833725 4.190688 2.865845 2.160075 3.242035 6 7 8 9 10 6 C 0.000000 7 H 4.851160 0.000000 8 H 2.159431 5.380361 0.000000 9 H 3.410694 3.504233 2.484033 0.000000 10 H 2.158265 4.961601 4.307426 4.984435 0.000000 11 H 1.089501 5.923916 2.485515 4.308146 2.483118 12 H 4.066369 3.939089 5.919499 5.555109 2.451422 13 O 4.912152 2.078744 5.542987 3.803217 4.904756 14 S 4.839600 3.090104 6.057159 4.906428 4.136202 15 O 6.160694 3.649729 7.447824 6.156553 5.176790 16 C 4.299868 1.106890 4.694378 2.766558 4.658605 17 C 3.791966 2.865204 5.365830 4.638687 2.752600 18 H 4.867805 1.803645 4.778733 2.470829 5.570864 19 H 4.453689 2.496819 5.907078 4.958426 3.469164 11 12 13 14 15 11 H 0.000000 12 H 4.759152 0.000000 13 O 5.959482 3.693423 0.000000 14 S 5.764210 2.438961 1.699809 0.000000 15 O 7.066899 2.980130 2.580507 1.458805 0.000000 16 C 5.389070 3.905780 1.431323 2.717730 3.638859 17 C 4.673346 1.103552 2.720672 1.844866 2.643776 18 H 5.938713 4.993643 1.992599 3.582608 4.458559 19 H 5.350446 1.749977 3.023743 2.465198 2.802735 16 17 18 19 16 C 0.000000 17 C 2.807834 0.000000 18 H 1.108897 3.902761 0.000000 19 H 2.874633 1.107511 3.966499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3070117 0.7139553 0.5866154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4271042181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762985511081E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435026 0.000175589 0.000762010 2 6 -0.000162302 0.000001293 0.000201254 3 6 -0.000045390 -0.000119077 -0.000409347 4 6 -0.000087598 -0.000155772 -0.000666452 5 6 -0.000355785 0.000012544 -0.000209669 6 6 -0.000506977 0.000124053 0.000601966 7 1 0.000001286 -0.000014587 -0.000037117 8 1 -0.000030373 0.000020921 0.000119668 9 1 -0.000005750 0.000001449 0.000027431 10 1 -0.000035885 0.000000761 -0.000033393 11 1 -0.000047235 0.000027560 0.000096249 12 1 -0.000018714 -0.000006851 -0.000135345 13 8 0.000012844 -0.000189091 -0.000617877 14 16 0.001680995 0.000200393 0.000122412 15 8 0.000108633 0.000595666 0.001665053 16 6 0.000013693 -0.000157823 -0.000448229 17 6 -0.000060324 -0.000404636 -0.000917419 18 1 0.000001795 -0.000012388 -0.000036611 19 1 -0.000027889 -0.000100004 -0.000084583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680995 RMS 0.000420452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012133698 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.60546 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150439 0.275453 -0.387102 2 6 0 -2.136333 1.194340 -0.100295 3 6 0 -0.874263 0.739830 0.293468 4 6 0 -0.627127 -0.645248 0.402362 5 6 0 -1.652276 -1.560665 0.128378 6 6 0 -2.908680 -1.097402 -0.270072 7 1 0 0.625272 1.657026 1.583466 8 1 0 -4.129368 0.629934 -0.705558 9 1 0 -2.328095 2.262519 -0.195312 10 1 0 -1.469932 -2.629548 0.219789 11 1 0 -3.702288 -1.809543 -0.493733 12 1 0 0.890992 -2.176940 0.690125 13 8 0 1.360965 1.339478 -0.334724 14 16 0 1.872279 -0.274381 -0.475751 15 8 0 3.213601 -0.407489 0.082761 16 6 0 0.275108 1.679041 0.533630 17 6 0 0.746293 -1.083943 0.740709 18 1 0 0.056418 2.728074 0.248318 19 1 0 1.029816 -0.811783 1.776390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398221 0.000000 3 C 2.420702 1.398016 0.000000 4 C 2.799651 2.431965 1.411161 0.000000 5 C 2.425189 2.806539 2.434099 1.401423 0.000000 6 C 1.398883 2.424340 2.798544 2.421176 1.397114 7 H 4.477485 3.267352 2.180355 2.874713 4.202147 8 H 1.088748 2.158028 3.406734 3.888350 3.410302 9 H 2.159042 1.089406 2.161277 3.421347 3.895927 10 H 3.410492 3.894698 3.422420 2.163585 1.088171 11 H 2.159425 3.410326 3.888022 3.408106 2.156736 12 H 4.848486 4.599455 3.432347 2.175677 2.676484 13 O 4.635478 3.508150 2.398009 2.904297 4.207721 14 S 5.053501 4.285683 3.027179 2.675005 3.800262 15 O 6.417802 5.587590 4.251044 3.861330 5.000866 16 C 3.814732 2.540048 1.503612 2.496713 3.791403 17 C 4.278369 3.769270 2.480398 1.480951 2.520982 18 H 4.086935 2.698523 2.195750 3.445325 4.618150 19 H 4.830871 4.191775 2.869159 2.158969 3.235798 6 7 8 9 10 6 C 0.000000 7 H 4.848844 0.000000 8 H 2.159494 5.375979 0.000000 9 H 3.410533 3.500436 2.484002 0.000000 10 H 2.158109 4.962279 4.307331 4.984082 0.000000 11 H 1.089488 5.921117 2.485622 4.308033 2.482929 12 H 4.065081 3.945625 5.918656 5.554756 2.449496 13 O 4.916547 2.078830 5.548398 3.805339 4.906591 14 S 4.855640 3.086379 6.073743 4.915043 4.147404 15 O 6.171126 3.635078 7.457673 6.157651 5.185731 16 C 4.300125 1.106912 4.694211 2.765587 4.659142 17 C 3.792188 2.870156 5.366669 4.639699 2.751710 18 H 4.867730 1.803707 4.778376 2.469707 5.570877 19 H 4.447621 2.509161 5.903879 4.961301 3.460638 11 12 13 14 15 11 H 0.000000 12 H 4.757596 0.000000 13 O 5.964742 3.692747 0.000000 14 S 5.782114 2.437606 1.698785 0.000000 15 O 7.080086 2.982341 2.580397 1.459040 0.000000 16 C 5.389376 3.907991 1.431233 2.717657 3.632029 17 C 4.673352 1.103693 2.721644 1.844725 2.641608 18 H 5.938727 4.995084 1.992481 3.582786 4.452749 19 H 5.342452 1.750114 3.032224 2.463876 2.792983 16 17 18 19 16 C 0.000000 17 C 2.810512 0.000000 18 H 1.108918 3.905105 0.000000 19 H 2.884136 1.107742 3.976568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153624 0.7119290 0.5848672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3661436312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765135529850E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390477 0.000167514 0.000722520 2 6 -0.000149032 0.000008658 0.000236792 3 6 -0.000044378 -0.000104579 -0.000349422 4 6 -0.000076314 -0.000137057 -0.000611331 5 6 -0.000315516 0.000015736 -0.000219881 6 6 -0.000443145 0.000120288 0.000529852 7 1 0.000006585 -0.000013615 -0.000036926 8 1 -0.000025877 0.000019212 0.000112899 9 1 -0.000005637 0.000001720 0.000032434 10 1 -0.000031893 0.000001472 -0.000035414 11 1 -0.000041380 0.000024822 0.000083391 12 1 -0.000017642 -0.000003743 -0.000126984 13 8 -0.000038335 -0.000208906 -0.000670201 14 16 0.001576108 0.000166260 0.000132433 15 8 0.000045332 0.000571843 0.001600633 16 6 0.000025262 -0.000146984 -0.000427949 17 6 -0.000050742 -0.000376997 -0.000857090 18 1 0.000002507 -0.000011433 -0.000034274 19 1 -0.000025426 -0.000094214 -0.000081481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600633 RMS 0.000397697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012827105 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.87465 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156410 0.277927 -0.376056 2 6 0 -2.138652 1.194860 -0.096365 3 6 0 -0.874482 0.738231 0.288506 4 6 0 -0.628019 -0.647169 0.393153 5 6 0 -1.656562 -1.560733 0.124980 6 6 0 -2.915627 -1.095408 -0.262370 7 1 0 0.626924 1.654563 1.576500 8 1 0 -4.137381 0.634171 -0.686109 9 1 0 -2.329478 2.263422 -0.188959 10 1 0 -1.474947 -2.630014 0.213214 11 1 0 -3.712114 -1.806207 -0.479926 12 1 0 0.888058 -2.182483 0.667255 13 8 0 1.360145 1.337038 -0.342824 14 16 0 1.880812 -0.273442 -0.475313 15 8 0 3.215057 -0.400950 0.101769 16 6 0 0.275635 1.676843 0.527037 17 6 0 0.745211 -1.089596 0.727551 18 1 0 0.056877 2.725972 0.242085 19 1 0 1.026388 -0.827742 1.766767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398150 0.000000 3 C 2.420892 1.398128 0.000000 4 C 2.800044 2.432018 1.411038 0.000000 5 C 2.425130 2.806189 2.433850 1.401576 0.000000 6 C 1.398911 2.424165 2.798566 2.421524 1.397073 7 H 4.474508 3.264693 2.180095 2.876310 4.202302 8 H 1.088736 2.158028 3.406936 3.888735 3.410269 9 H 2.158938 1.089410 2.161295 3.421309 3.895579 10 H 3.410379 3.894355 3.422178 2.163640 1.088178 11 H 2.159447 3.410176 3.888034 3.408412 2.156725 12 H 4.847664 4.598971 3.432283 2.175043 2.675019 13 O 4.639191 3.510347 2.398063 2.903711 4.209090 14 S 5.068281 4.295999 3.032910 2.681071 3.811887 15 O 6.425323 5.589997 4.249345 3.861963 5.007824 16 C 3.814640 2.539631 1.503549 2.497108 3.791693 17 C 4.279103 3.770179 2.481354 1.480988 2.520630 18 H 4.086592 2.697999 2.195608 3.445284 4.617945 19 H 4.828043 4.192811 2.872427 2.157890 3.229700 6 7 8 9 10 6 C 0.000000 7 H 4.847005 0.000000 8 H 2.159556 5.372076 0.000000 9 H 3.410381 3.496837 2.483974 0.000000 10 H 2.157952 4.963265 4.307232 4.983742 0.000000 11 H 1.089475 5.918873 2.485721 4.307926 2.482744 12 H 4.063737 3.951941 5.917785 5.554432 2.447495 13 O 4.919908 2.079000 5.552896 3.807254 4.907589 14 S 4.871017 3.082105 6.089897 4.923842 4.157959 15 O 6.180627 3.619171 7.466630 6.158350 5.193965 16 C 4.300314 1.106920 4.693996 2.764660 4.659618 17 C 3.792324 2.874911 5.367450 4.640737 2.750733 18 H 4.867566 1.803756 4.777967 2.468692 5.570808 19 H 4.441681 2.521430 5.900704 4.964071 3.452302 11 12 13 14 15 11 H 0.000000 12 H 4.755964 0.000000 13 O 5.968802 3.691904 0.000000 14 S 5.799156 2.436280 1.697732 0.000000 15 O 7.092165 2.984720 2.580497 1.459277 0.000000 16 C 5.389597 3.910130 1.431184 2.717519 3.624676 17 C 4.673251 1.103831 2.722572 1.844608 2.639313 18 H 5.938622 4.996455 1.992426 3.582999 4.446508 19 H 5.334644 1.750253 3.041059 2.462562 2.782919 16 17 18 19 16 C 0.000000 17 C 2.813164 0.000000 18 H 1.108929 3.907434 0.000000 19 H 2.893701 1.107971 3.986664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233806 0.7100339 0.5832478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3122914724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767165878246E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350455 0.000159894 0.000685780 2 6 -0.000134964 0.000014572 0.000264563 3 6 -0.000041805 -0.000092542 -0.000298353 4 6 -0.000066167 -0.000121265 -0.000561921 5 6 -0.000280831 0.000018144 -0.000228222 6 6 -0.000388093 0.000117185 0.000465988 7 1 0.000010782 -0.000012602 -0.000036898 8 1 -0.000021815 0.000017645 0.000106748 9 1 -0.000005182 0.000001764 0.000036383 10 1 -0.000028556 0.000002187 -0.000037062 11 1 -0.000036442 0.000022484 0.000072130 12 1 -0.000016674 -0.000001250 -0.000118927 13 8 -0.000077155 -0.000226458 -0.000705654 14 16 0.001474593 0.000131979 0.000143400 15 8 -0.000010236 0.000558131 0.001531799 16 6 0.000035842 -0.000137596 -0.000409698 17 6 -0.000042681 -0.000352812 -0.000799443 18 1 0.000003216 -0.000010703 -0.000032396 19 1 -0.000023376 -0.000088759 -0.000078218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531799 RMS 0.000376682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013528600 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.14385 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162069 0.280454 -0.364969 2 6 0 -2.140909 1.195463 -0.091823 3 6 0 -0.874671 0.736723 0.284039 4 6 0 -0.628836 -0.648998 0.384191 5 6 0 -1.660555 -1.560740 0.121266 6 6 0 -2.922108 -1.093376 -0.255218 7 1 0 0.629425 1.652172 1.569226 8 1 0 -4.144994 0.638444 -0.666666 9 1 0 -2.330906 2.264418 -0.181585 10 1 0 -1.479595 -2.630422 0.205996 11 1 0 -3.721230 -1.802855 -0.467286 12 1 0 0.885146 -2.187879 0.644586 13 8 0 1.358856 1.334280 -0.351740 14 16 0 1.889193 -0.272665 -0.474801 15 8 0 3.216000 -0.394177 0.121021 16 6 0 0.276357 1.674675 0.520368 17 6 0 0.744186 -1.095192 0.714579 18 1 0 0.057500 2.723895 0.235815 19 1 0 1.023122 -0.843637 1.757181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398076 0.000000 3 C 2.421071 1.398240 0.000000 4 C 2.800427 2.432076 1.410917 0.000000 5 C 2.425070 2.805851 2.433607 1.401729 0.000000 6 C 1.398941 2.423996 2.798582 2.421861 1.397027 7 H 4.471929 3.262272 2.179921 2.878005 4.202785 8 H 1.088724 2.158025 3.407127 3.889110 3.410232 9 H 2.158836 1.089412 2.161314 3.421277 3.895243 10 H 3.410267 3.894025 3.421942 2.163697 1.088185 11 H 2.159469 3.410029 3.888039 3.408709 2.156710 12 H 4.846836 4.598512 3.432236 2.174420 2.673529 13 O 4.642142 3.512148 2.397902 2.902742 4.209717 14 S 5.082642 4.306251 3.038691 2.687000 3.822975 15 O 6.432035 5.591845 4.247246 3.862248 5.014145 16 C 3.814505 2.539212 1.503486 2.497474 3.791941 17 C 4.279796 3.771096 2.482332 1.481025 2.520225 18 H 4.086192 2.697490 2.195478 3.445212 4.617676 19 H 4.825238 4.193786 2.875639 2.156838 3.223752 6 7 8 9 10 6 C 0.000000 7 H 4.845618 0.000000 8 H 2.159615 5.368606 0.000000 9 H 3.410237 3.493386 2.483950 0.000000 10 H 2.157794 4.964572 4.307131 4.983413 0.000000 11 H 1.089463 5.917161 2.485813 4.307822 2.482560 12 H 4.062360 3.958073 5.916907 5.554142 2.445446 13 O 4.922346 2.079239 5.556594 3.808996 4.907825 14 S 4.885735 3.077346 6.105599 4.932747 4.167882 15 O 6.189249 3.602112 7.474690 6.158560 5.201598 16 C 4.300444 1.106917 4.693738 2.763758 4.660050 17 C 3.792390 2.879514 5.368186 4.641797 2.749690 18 H 4.867313 1.803794 4.777503 2.467757 5.570661 19 H 4.435872 2.533651 5.897543 4.966721 3.444179 11 12 13 14 15 11 H 0.000000 12 H 4.754283 0.000000 13 O 5.971788 3.690891 0.000000 14 S 5.815358 2.434992 1.696665 0.000000 15 O 7.103213 2.987367 2.580708 1.459516 0.000000 16 C 5.389748 3.912208 1.431169 2.717302 3.616784 17 C 4.673065 1.103963 2.723452 1.844510 2.636967 18 H 5.938402 4.997761 1.992430 3.583217 4.439783 19 H 5.327028 1.750397 3.050179 2.461266 2.772678 16 17 18 19 16 C 0.000000 17 C 2.815803 0.000000 18 H 1.108933 3.909754 0.000000 19 H 2.903319 1.108198 3.996782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310719 0.7082655 0.5817538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2652961319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769087043575E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314463 0.000152381 0.000651154 2 6 -0.000120701 0.000019017 0.000285150 3 6 -0.000038236 -0.000082509 -0.000255158 4 6 -0.000057150 -0.000107905 -0.000517577 5 6 -0.000251033 0.000019949 -0.000234030 6 6 -0.000340696 0.000114371 0.000410074 7 1 0.000013986 -0.000011569 -0.000036928 8 1 -0.000018149 0.000016174 0.000101060 9 1 -0.000004495 0.000001609 0.000039340 10 1 -0.000025766 0.000002901 -0.000038241 11 1 -0.000032244 0.000020503 0.000062380 12 1 -0.000015780 0.000000806 -0.000111323 13 8 -0.000105590 -0.000241013 -0.000726216 14 16 0.001377988 0.000100384 0.000154260 15 8 -0.000059120 0.000549382 0.001460192 16 6 0.000045030 -0.000129287 -0.000392941 17 6 -0.000035793 -0.000331392 -0.000745347 18 1 0.000003866 -0.000010134 -0.000030877 19 1 -0.000021653 -0.000083670 -0.000074974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460192 RMS 0.000357108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014252208 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.41306 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167424 0.283026 -0.353854 2 6 0 -2.143079 1.196137 -0.086736 3 6 0 -0.874814 0.735289 0.280014 4 6 0 -0.629580 -0.650751 0.375464 5 6 0 -1.664285 -1.560693 0.117261 6 6 0 -2.928163 -1.091308 -0.248577 7 1 0 0.632670 1.649882 1.561672 8 1 0 -4.152220 0.642746 -0.647236 9 1 0 -2.332330 2.265489 -0.173303 10 1 0 -1.483927 -2.630778 0.198193 11 1 0 -3.729710 -1.799488 -0.455722 12 1 0 0.882251 -2.193141 0.622144 13 8 0 1.357182 1.331219 -0.361347 14 16 0 1.897404 -0.272049 -0.474209 15 8 0 3.216441 -0.387131 0.140430 16 6 0 0.277264 1.672534 0.513621 17 6 0 0.743213 -1.100743 0.701808 18 1 0 0.058283 2.721834 0.229469 19 1 0 1.019990 -0.859467 1.747649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398001 0.000000 3 C 2.421238 1.398351 0.000000 4 C 2.800803 2.432140 1.410800 0.000000 5 C 2.425011 2.805525 2.433369 1.401883 0.000000 6 C 1.398972 2.423831 2.798590 2.422189 1.396978 7 H 4.469704 3.260049 2.179824 2.879805 4.203583 8 H 1.088712 2.158019 3.407308 3.889478 3.410193 9 H 2.158736 1.089414 2.161334 3.421252 3.894917 10 H 3.410157 3.893706 3.421713 2.163756 1.088191 11 H 2.159492 3.409885 3.888037 3.408999 2.156691 12 H 4.846013 4.598080 3.432204 2.173810 2.672029 13 O 4.644440 3.513614 2.397557 2.901434 4.209688 14 S 5.096575 4.316389 3.044466 2.692770 3.833545 15 O 6.437947 5.593103 4.244723 3.862203 5.019887 16 C 3.814331 2.538788 1.503424 2.497821 3.792159 17 C 4.280458 3.772021 2.483331 1.481065 2.519780 18 H 4.085736 2.696986 2.195356 3.445113 4.617344 19 H 4.822451 4.194697 2.878798 2.155814 3.217951 6 7 8 9 10 6 C 0.000000 7 H 4.844652 0.000000 8 H 2.159673 5.365517 0.000000 9 H 3.410099 3.490034 2.483930 0.000000 10 H 2.157635 4.966196 4.307028 4.983094 0.000000 11 H 1.089452 5.915944 2.485899 4.307722 2.482376 12 H 4.060966 3.964066 5.916035 5.553886 2.443371 13 O 4.923975 2.079535 5.559607 3.810606 4.907382 14 S 4.899816 3.072163 6.120844 4.941690 4.177215 15 O 6.197043 3.584023 7.481860 6.158221 5.208718 16 C 4.300527 1.106905 4.693440 2.762868 4.660449 17 C 3.792403 2.884012 5.368886 4.642877 2.748597 18 H 4.866975 1.803820 4.776982 2.466882 5.570444 19 H 4.430189 2.545866 5.894393 4.969251 3.436271 11 12 13 14 15 11 H 0.000000 12 H 4.752573 0.000000 13 O 5.973834 3.689705 0.000000 14 S 5.830766 2.433746 1.695596 0.000000 15 O 7.113309 2.990344 2.580959 1.459755 0.000000 16 C 5.389842 3.914234 1.431184 2.716996 3.608359 17 C 4.672811 1.104088 2.724279 1.844426 2.634624 18 H 5.938075 4.999009 1.992489 3.583416 4.432556 19 H 5.319599 1.750548 3.059520 2.459994 2.762363 16 17 18 19 16 C 0.000000 17 C 2.818438 0.000000 18 H 1.108930 3.912075 0.000000 19 H 2.912988 1.108424 4.006928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384427 0.7066177 0.5803799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2247685526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770907222408E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282029 0.000144824 0.000618221 2 6 -0.000106662 0.000022037 0.000299109 3 6 -0.000034085 -0.000074165 -0.000218947 4 6 -0.000049204 -0.000096529 -0.000477727 5 6 -0.000225494 0.000021293 -0.000237037 6 6 -0.000299860 0.000111522 0.000361631 7 1 0.000016301 -0.000010524 -0.000036915 8 1 -0.000014842 0.000014774 0.000095731 9 1 -0.000003666 0.000001286 0.000041389 10 1 -0.000023431 0.000003594 -0.000038918 11 1 -0.000028641 0.000018827 0.000054034 12 1 -0.000014939 0.000002575 -0.000104240 13 8 -0.000125165 -0.000252071 -0.000733681 14 16 0.001286550 0.000072894 0.000164253 15 8 -0.000101870 0.000542208 0.001387060 16 6 0.000052620 -0.000121733 -0.000377303 17 6 -0.000029823 -0.000312196 -0.000695148 18 1 0.000004423 -0.000009668 -0.000029640 19 1 -0.000020183 -0.000078948 -0.000071873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387060 RMS 0.000338655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015005140 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.68228 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.172489 0.285633 -0.342721 2 6 0 -2.145144 1.196867 -0.081176 3 6 0 -0.874898 0.733915 0.276373 4 6 0 -0.630253 -0.652441 0.366950 5 6 0 -1.667782 -1.560598 0.113001 6 6 0 -2.933835 -1.089209 -0.242394 7 1 0 0.636549 1.647715 1.553869 8 1 0 -4.159073 0.647069 -0.627826 9 1 0 -2.333711 2.266620 -0.164226 10 1 0 -1.487990 -2.631084 0.189872 11 1 0 -3.737627 -1.796105 -0.445123 12 1 0 0.879373 -2.198280 0.599919 13 8 0 1.355200 1.327877 -0.371520 14 16 0 1.905438 -0.271584 -0.473537 15 8 0 3.216391 -0.379797 0.159926 16 6 0 0.278339 1.670422 0.506794 17 6 0 0.742287 -1.106262 0.689231 18 1 0 0.059215 2.719782 0.223010 19 1 0 1.016969 -0.875244 1.738173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397924 0.000000 3 C 2.421396 1.398460 0.000000 4 C 2.801175 2.432212 1.410687 0.000000 5 C 2.424953 2.805208 2.433135 1.402036 0.000000 6 C 1.399005 2.423668 2.798593 2.422510 1.396926 7 H 4.467784 3.257983 2.179794 2.881715 4.204678 8 H 1.088701 2.158012 3.407481 3.889843 3.410154 9 H 2.158638 1.089416 2.161353 3.421233 3.894601 10 H 3.410049 3.893395 3.421488 2.163815 1.088198 11 H 2.159514 3.409741 3.888029 3.409282 2.156670 12 H 4.845202 4.597675 3.432189 2.173215 2.670529 13 O 4.646189 3.514808 2.397060 2.899831 4.209093 14 S 5.110083 4.326374 3.050190 2.698369 3.843629 15 O 6.443077 5.593752 4.241764 3.861847 5.025101 16 C 3.814123 2.538353 1.503362 2.498157 3.792354 17 C 4.281095 3.772955 2.484349 1.481109 2.519304 18 H 4.085223 2.696479 2.195241 3.444992 4.616955 19 H 4.819680 4.195550 2.881912 2.154816 3.212286 6 7 8 9 10 6 C 0.000000 7 H 4.844064 0.000000 8 H 2.159729 5.362749 0.000000 9 H 3.409963 3.486738 2.483912 0.000000 10 H 2.157475 4.968126 4.306925 4.982784 0.000000 11 H 1.089441 5.915174 2.485980 4.307623 2.482192 12 H 4.059567 3.969970 5.915176 5.553662 2.441283 13 O 4.924916 2.079874 5.562050 3.812123 4.906349 14 S 4.913298 3.066620 6.135636 4.950610 4.186012 15 O 6.204064 3.565034 7.488156 6.157292 5.215399 16 C 4.300571 1.106885 4.693106 2.761979 4.660827 17 C 3.792372 2.888455 5.369557 4.643973 2.747467 18 H 4.866555 1.803836 4.776402 2.466050 5.570162 19 H 4.424622 2.558127 5.891248 4.971669 3.428560 11 12 13 14 15 11 H 0.000000 12 H 4.750847 0.000000 13 O 5.975079 3.688345 0.000000 14 S 5.845438 2.432544 1.694534 0.000000 15 O 7.122526 2.993681 2.581204 1.459994 0.000000 16 C 5.389892 3.916219 1.431224 2.716594 3.599426 17 C 4.672501 1.104207 2.725048 1.844353 2.632320 18 H 5.937646 5.000205 1.992597 3.583572 4.424831 19 H 5.312339 1.750708 3.069030 2.458748 2.752052 16 17 18 19 16 C 0.000000 17 C 2.821082 0.000000 18 H 1.108921 3.914404 0.000000 19 H 2.922718 1.108647 4.017116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454996 0.7050831 0.5791189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902244371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772632543649E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252771 0.000137079 0.000586632 2 6 -0.000093054 0.000023740 0.000307090 3 6 -0.000029696 -0.000067142 -0.000188927 4 6 -0.000042251 -0.000086853 -0.000441845 5 6 -0.000203551 0.000022269 -0.000237215 6 6 -0.000264646 0.000108495 0.000320048 7 1 0.000017831 -0.000009469 -0.000036778 8 1 -0.000011843 0.000013421 0.000090688 9 1 -0.000002754 0.000000838 0.000042603 10 1 -0.000021472 0.000004252 -0.000039094 11 1 -0.000025516 0.000017403 0.000046964 12 1 -0.000014141 0.000004178 -0.000097681 13 8 -0.000137128 -0.000259428 -0.000729763 14 16 0.001200358 0.000050053 0.000173105 15 8 -0.000139203 0.000534484 0.001313067 16 6 0.000058500 -0.000114685 -0.000362448 17 6 -0.000024598 -0.000294787 -0.000648820 18 1 0.000004860 -0.000009268 -0.000028622 19 1 -0.000018927 -0.000074581 -0.000069002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313067 RMS 0.000321037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015815129 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.95151 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177281 0.288266 -0.331575 2 6 0 -2.147091 1.197638 -0.075211 3 6 0 -0.874916 0.732588 0.273056 4 6 0 -0.630859 -0.654079 0.358626 5 6 0 -1.671077 -1.560460 0.108521 6 6 0 -2.939166 -1.087084 -0.236613 7 1 0 0.640952 1.645695 1.545842 8 1 0 -4.165574 0.651404 -0.608435 9 1 0 -2.335018 2.267793 -0.154468 10 1 0 -1.491830 -2.631343 0.181109 11 1 0 -3.745051 -1.792709 -0.435368 12 1 0 0.876510 -2.203310 0.577878 13 8 0 1.352987 1.324282 -0.382141 14 16 0 1.913293 -0.271253 -0.472783 15 8 0 3.215863 -0.372180 0.179454 16 6 0 0.279567 1.668337 0.499885 17 6 0 0.741403 -1.111762 0.676831 18 1 0 0.060281 2.717731 0.216403 19 1 0 1.014040 -0.890994 1.728742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397845 0.000000 3 C 2.421547 1.398568 0.000000 4 C 2.801546 2.432289 1.410578 0.000000 5 C 2.424896 2.804898 2.432903 1.402189 0.000000 6 C 1.399037 2.423507 2.798589 2.422826 1.396873 7 H 4.466119 3.256033 2.179818 2.883738 4.206044 8 H 1.088689 2.158003 3.407646 3.890206 3.410115 9 H 2.158542 1.089417 2.161372 3.421222 3.894291 10 H 3.409942 3.893091 3.421267 2.163875 1.088204 11 H 2.159535 3.409599 3.888016 3.409560 2.156646 12 H 4.844407 4.597296 3.432186 2.172636 2.669036 13 O 4.647496 3.515792 2.396442 2.897981 4.208023 14 S 5.123177 4.336176 3.055827 2.703795 3.853269 15 O 6.447451 5.593787 4.238365 3.861196 5.029833 16 C 3.813885 2.537905 1.503299 2.498489 3.792534 17 C 4.281711 3.773896 2.485387 1.481159 2.518803 18 H 4.084653 2.695963 2.195130 3.444852 4.616510 19 H 4.816921 4.196353 2.884995 2.153843 3.206736 6 7 8 9 10 6 C 0.000000 7 H 4.843808 0.000000 8 H 2.159784 5.360245 0.000000 9 H 3.409830 3.483455 2.483896 0.000000 10 H 2.157315 4.970343 4.306822 4.982480 0.000000 11 H 1.089431 5.914798 2.486056 4.307525 2.482006 12 H 4.058170 3.975837 5.914334 5.553467 2.439196 13 O 4.925286 2.080245 5.564036 3.813584 4.904815 14 S 4.926228 3.060783 6.149986 4.959458 4.194337 15 O 6.210361 3.545278 7.493604 6.155748 5.221704 16 C 4.300584 1.106860 4.692740 2.761082 4.661193 17 C 3.792305 2.892895 5.370204 4.645085 2.746306 18 H 4.866059 1.803843 4.775764 2.465248 5.569820 19 H 4.419153 2.570494 5.888106 4.973993 3.421019 11 12 13 14 15 11 H 0.000000 12 H 4.749115 0.000000 13 O 5.975656 3.686810 0.000000 14 S 5.859444 2.431388 1.693485 0.000000 15 O 7.130935 2.997390 2.581410 1.460235 0.000000 16 C 5.389906 3.918172 1.431284 2.716092 3.590016 17 C 4.672146 1.104319 2.725760 1.844287 2.630079 18 H 5.937123 5.001353 1.992748 3.583666 4.416629 19 H 5.305225 1.750879 3.078663 2.457529 2.741803 16 17 18 19 16 C 0.000000 17 C 2.823749 0.000000 18 H 1.108907 3.916751 0.000000 19 H 2.932528 1.108868 4.027372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522498 0.7036536 0.5779627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611258903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774267361133E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226315 0.000129154 0.000556102 2 6 -0.000080061 0.000024267 0.000309725 3 6 -0.000025314 -0.000061201 -0.000164320 4 6 -0.000036184 -0.000078554 -0.000409404 5 6 -0.000184691 0.000022946 -0.000234708 6 6 -0.000234160 0.000105135 0.000284640 7 1 0.000018679 -0.000008411 -0.000036454 8 1 -0.000009107 0.000012102 0.000085873 9 1 -0.000001806 0.000000301 0.000043065 10 1 -0.000019821 0.000004860 -0.000038797 11 1 -0.000022775 0.000016176 0.000041030 12 1 -0.000013377 0.000005713 -0.000091613 13 8 -0.000142608 -0.000263069 -0.000716114 14 16 0.001119160 0.000031848 0.000180730 15 8 -0.000171625 0.000524915 0.001238621 16 6 0.000062668 -0.000107957 -0.000348088 17 6 -0.000019981 -0.000278784 -0.000606112 18 1 0.000005168 -0.000008905 -0.000027763 19 1 -0.000017849 -0.000070536 -0.000066413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238621 RMS 0.000304006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016707871 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.22074 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181817 0.290913 -0.320418 2 6 0 -2.148910 1.198436 -0.068907 3 6 0 -0.874859 0.731295 0.270003 4 6 0 -0.631403 -0.655677 0.350465 5 6 0 -1.674200 -1.560286 0.103859 6 6 0 -2.944200 -1.084938 -0.231171 7 1 0 0.645773 1.643840 1.537617 8 1 0 -4.171744 0.655738 -0.589055 9 1 0 -2.336224 2.268989 -0.144141 10 1 0 -1.495491 -2.631559 0.171976 11 1 0 -3.752053 -1.789302 -0.426326 12 1 0 0.873662 -2.208238 0.555970 13 8 0 1.350611 1.320466 -0.393105 14 16 0 1.920975 -0.271037 -0.471950 15 8 0 3.214866 -0.364293 0.198976 16 6 0 0.280927 1.666284 0.492887 17 6 0 0.740558 -1.117255 0.664577 18 1 0 0.061463 2.715679 0.209614 19 1 0 1.011183 -0.906748 1.719338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397767 0.000000 3 C 2.421691 1.398673 0.000000 4 C 2.801915 2.432372 1.410474 0.000000 5 C 2.424841 2.804593 2.432673 1.402341 0.000000 6 C 1.399068 2.423347 2.798580 2.423138 1.396818 7 H 4.464656 3.254160 2.179886 2.885876 4.207655 8 H 1.088678 2.157993 3.407806 3.890569 3.410076 9 H 2.158446 1.089418 2.161390 3.421216 3.893987 10 H 3.409836 3.892793 3.421050 2.163936 1.088210 11 H 2.159555 3.409456 3.887998 3.409834 2.156621 12 H 4.843627 4.596938 3.432195 2.172073 2.667555 13 O 4.648459 3.516624 2.395736 2.895931 4.206565 14 S 5.135877 4.345775 3.061348 2.709049 3.862513 15 O 6.451094 5.593208 4.234526 3.860264 5.034125 16 C 3.813621 2.537440 1.503237 2.498825 3.792706 17 C 4.282309 3.774844 2.486443 1.481215 2.518280 18 H 4.084028 2.695431 2.195022 3.444697 4.616014 19 H 4.814171 4.197120 2.888064 2.152891 3.201276 6 7 8 9 10 6 C 0.000000 7 H 4.843836 0.000000 8 H 2.159838 5.357943 0.000000 9 H 3.409698 3.480148 2.483881 0.000000 10 H 2.157155 4.972828 4.306718 4.982181 0.000000 11 H 1.089422 5.914761 2.486130 4.307427 2.481820 12 H 4.056780 3.981717 5.913507 5.553296 2.437117 13 O 4.925200 2.080637 5.565669 3.815027 4.902868 14 S 4.938658 3.054709 6.163915 4.968192 4.202255 15 O 6.215984 3.524882 7.498231 6.153577 5.227685 16 C 4.300573 1.106831 4.692343 2.760170 4.661555 17 C 3.792209 2.897383 5.370829 4.646209 2.745120 18 H 4.865489 1.803843 4.775067 2.464462 5.569423 19 H 4.413762 2.583030 5.884962 4.976243 3.413608 11 12 13 14 15 11 H 0.000000 12 H 4.747383 0.000000 13 O 5.975696 3.685102 0.000000 14 S 5.872857 2.430275 1.692458 0.000000 15 O 7.138600 3.001469 2.581554 1.460477 0.000000 16 C 5.389893 3.920106 1.431362 2.715489 3.580171 17 C 4.671752 1.104426 2.726416 1.844224 2.627915 18 H 5.936511 5.002458 1.992935 3.583683 4.407980 19 H 5.298225 1.751061 3.088383 2.456338 2.731662 16 17 18 19 16 C 0.000000 17 C 2.826451 0.000000 18 H 1.108891 3.919125 0.000000 19 H 2.942439 1.109087 4.037724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3587007 0.7023209 0.5769028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369123909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775814590716E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202337 0.000121045 0.000526382 2 6 -0.000067772 0.000023783 0.000307653 3 6 -0.000021144 -0.000056103 -0.000144365 4 6 -0.000030911 -0.000071383 -0.000379899 5 6 -0.000168415 0.000023370 -0.000229739 6 6 -0.000207629 0.000101383 0.000254663 7 1 0.000018947 -0.000007356 -0.000035902 8 1 -0.000006594 0.000010809 0.000081237 9 1 -0.000000856 -0.000000289 0.000042861 10 1 -0.000018421 0.000005407 -0.000038069 11 1 -0.000020346 0.000015096 0.000036092 12 1 -0.000012642 0.000007253 -0.000085978 13 8 -0.000142657 -0.000263126 -0.000694317 14 16 0.001042564 0.000017965 0.000187141 15 8 -0.000199536 0.000512759 0.001163974 16 6 0.000065185 -0.000101424 -0.000333950 17 6 -0.000015856 -0.000263861 -0.000566644 18 1 0.000005345 -0.000008558 -0.000027010 19 1 -0.000016922 -0.000066768 -0.000064132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163974 RMS 0.000287369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017710399 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.48998 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186114 0.293564 -0.309247 2 6 0 -2.150596 1.199247 -0.062328 3 6 0 -0.874723 0.730027 0.267157 4 6 0 -0.631889 -0.657242 0.342438 5 6 0 -1.677178 -1.560080 0.099051 6 6 0 -2.948975 -1.082777 -0.226004 7 1 0 0.650913 1.642167 1.529214 8 1 0 -4.177604 0.660062 -0.569677 9 1 0 -2.337310 2.270194 -0.133347 10 1 0 -1.499011 -2.631733 0.162544 11 1 0 -3.758694 -1.785886 -0.417869 12 1 0 0.870827 -2.213075 0.534134 13 8 0 1.348137 1.316461 -0.404314 14 16 0 1.928492 -0.270913 -0.471038 15 8 0 3.213414 -0.356159 0.218464 16 6 0 0.282401 1.664262 0.485796 17 6 0 0.739747 -1.122753 0.652435 18 1 0 0.062741 2.713621 0.202615 19 1 0 1.008383 -0.922545 1.709935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397687 0.000000 3 C 2.421832 1.398778 0.000000 4 C 2.802284 2.432460 1.410373 0.000000 5 C 2.424787 2.804292 2.432444 1.402492 0.000000 6 C 1.399099 2.423186 2.798568 2.423447 1.396763 7 H 4.463344 3.252328 2.179989 2.888131 4.209484 8 H 1.088667 2.157982 3.407963 3.890931 3.410038 9 H 2.158350 1.089419 2.161407 3.421216 3.893685 10 H 3.409731 3.892498 3.420835 2.163996 1.088216 11 H 2.159574 3.409312 3.887977 3.410105 2.156596 12 H 4.842861 4.596597 3.432210 2.171524 2.666088 13 O 4.649171 3.517360 2.394970 2.893725 4.204806 14 S 5.148204 4.355154 3.066729 2.714138 3.871409 15 O 6.454036 5.592024 4.230252 3.859064 5.038013 16 C 3.813332 2.536957 1.503175 2.499172 3.792875 17 C 4.282893 3.775798 2.487518 1.481278 2.517740 18 H 4.083349 2.694881 2.194914 3.444529 4.615470 19 H 4.811426 4.197864 2.891140 2.151958 3.195878 6 7 8 9 10 6 C 0.000000 7 H 4.844099 0.000000 8 H 2.159890 5.355786 0.000000 9 H 3.409565 3.476780 2.483866 0.000000 10 H 2.156996 4.975558 4.306613 4.981886 0.000000 11 H 1.089413 5.915007 2.486200 4.307328 2.481633 12 H 4.055400 3.987660 5.912695 5.553141 2.435054 13 O 4.924765 2.081041 5.567047 3.816484 4.900594 14 S 4.950641 3.048457 6.177447 4.976779 4.209831 15 O 6.220977 3.503967 7.502068 6.150776 5.233385 16 C 4.300543 1.106801 4.691917 2.759235 4.661920 17 C 3.792087 2.901967 5.371436 4.647346 2.743912 18 H 4.864851 1.803836 4.774313 2.463685 5.568975 19 H 4.408425 2.595802 5.881814 4.978447 3.406284 11 12 13 14 15 11 H 0.000000 12 H 4.745657 0.000000 13 O 5.975321 3.683223 0.000000 14 S 5.885750 2.429202 1.691455 0.000000 15 O 7.145581 3.005911 2.581622 1.460721 0.000000 16 C 5.389859 3.922031 1.431452 2.714784 3.569931 17 C 4.671324 1.104527 2.727017 1.844163 2.625838 18 H 5.935817 5.003522 1.993153 3.583612 4.398925 19 H 5.291307 1.751256 3.098165 2.455172 2.721661 16 17 18 19 16 C 0.000000 17 C 2.829203 0.000000 18 H 1.108871 3.921535 0.000000 19 H 2.952479 1.109304 4.048203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648594 0.7010770 0.5759305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170270411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777276053496E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180538 0.000112795 0.000497245 2 6 -0.000056251 0.000022461 0.000301503 3 6 -0.000017340 -0.000051653 -0.000128327 4 6 -0.000026334 -0.000065119 -0.000352848 5 6 -0.000154294 0.000023582 -0.000222575 6 6 -0.000184371 0.000097198 0.000229374 7 1 0.000018733 -0.000006318 -0.000035101 8 1 -0.000004268 0.000009536 0.000076738 9 1 0.000000069 -0.000000903 0.000042074 10 1 -0.000017223 0.000005885 -0.000036958 11 1 -0.000018167 0.000014120 0.000032004 12 1 -0.000011930 0.000008852 -0.000080707 13 8 -0.000138277 -0.000259840 -0.000665866 14 16 0.000970129 0.000007928 0.000192386 15 8 -0.000223250 0.000497645 0.001089299 16 6 0.000066168 -0.000094996 -0.000319800 17 6 -0.000012129 -0.000249730 -0.000529971 18 1 0.000005397 -0.000008213 -0.000026306 19 1 -0.000016125 -0.000063229 -0.000062162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089299 RMS 0.000270983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018853091 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.75923 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.190191 0.296210 -0.298058 2 6 0 -2.152144 1.200060 -0.055531 3 6 0 -0.874506 0.728773 0.264463 4 6 0 -0.632321 -0.658785 0.334515 5 6 0 -1.680035 -1.559848 0.094129 6 6 0 -2.953526 -1.080606 -0.221053 7 1 0 0.656280 1.640690 1.520653 8 1 0 -4.183174 0.664364 -0.550287 9 1 0 -2.338261 2.271393 -0.122182 10 1 0 -1.502425 -2.631869 0.152880 11 1 0 -3.765032 -1.782465 -0.409873 12 1 0 0.868003 -2.217825 0.512302 13 8 0 1.345620 1.312300 -0.415683 14 16 0 1.935854 -0.270861 -0.470049 15 8 0 3.211516 -0.347806 0.237897 16 6 0 0.283969 1.662276 0.478607 17 6 0 0.738968 -1.128266 0.640367 18 1 0 0.064096 2.711555 0.195381 19 1 0 1.005623 -0.938423 1.700503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397607 0.000000 3 C 2.421971 1.398881 0.000000 4 C 2.802653 2.432550 1.410276 0.000000 5 C 2.424734 2.803993 2.432216 1.402642 0.000000 6 C 1.399129 2.423024 2.798554 2.423754 1.396708 7 H 4.462138 3.250501 2.180117 2.890501 4.211505 8 H 1.088656 2.157971 3.408116 3.891292 3.410000 9 H 2.158255 1.089420 2.161423 3.421219 3.893386 10 H 3.409626 3.892204 3.420621 2.164055 1.088222 11 H 2.159591 3.409167 3.887955 3.410374 2.156569 12 H 4.842107 4.596266 3.432230 2.170988 2.664639 13 O 4.649716 3.518049 2.394173 2.891405 4.202824 14 S 5.160184 4.364306 3.071954 2.719069 3.880005 15 O 6.456303 5.590245 4.225553 3.857606 5.041526 16 C 3.813022 2.536453 1.503113 2.499534 3.793048 17 C 4.283464 3.776758 2.488613 1.481348 2.517183 18 H 4.082617 2.694308 2.194805 3.444350 4.614881 19 H 4.808682 4.198602 2.894242 2.151042 3.190511 6 7 8 9 10 6 C 0.000000 7 H 4.844553 0.000000 8 H 2.159942 5.353721 0.000000 9 H 3.409431 3.473322 2.483852 0.000000 10 H 2.156836 4.978511 4.306509 4.981592 0.000000 11 H 1.089404 5.915481 2.486269 4.307227 2.481445 12 H 4.054031 3.993712 5.911896 5.552997 2.433012 13 O 4.924078 2.081449 5.568259 3.817982 4.898070 14 S 4.962230 3.042077 6.190606 4.985191 4.217127 15 O 6.225381 3.482644 7.505142 6.147347 5.238836 16 C 4.300500 1.106771 4.691463 2.758272 4.662294 17 C 3.791942 2.906692 5.372026 4.648494 2.742682 18 H 4.864149 1.803824 4.773502 2.462907 5.568481 19 H 4.403119 2.608872 5.878657 4.980628 3.399000 11 12 13 14 15 11 H 0.000000 12 H 4.743940 0.000000 13 O 5.974644 3.681176 0.000000 14 S 5.898192 2.428166 1.690482 0.000000 15 O 7.151928 3.010701 2.581604 1.460965 0.000000 16 C 5.389809 3.923954 1.431552 2.713981 3.559340 17 C 4.670866 1.104622 2.727569 1.844100 2.623851 18 H 5.935046 5.004548 1.993394 3.583446 4.389504 19 H 5.284434 1.751465 3.107989 2.454031 2.711827 16 17 18 19 16 C 0.000000 17 C 2.832016 0.000000 18 H 1.108850 3.923989 0.000000 19 H 2.962676 1.109519 4.058843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707314 0.6999142 0.5750376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009346140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778652794518E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160652 0.000104440 0.000468504 2 6 -0.000045527 0.000020478 0.000291882 3 6 -0.000014017 -0.000047680 -0.000115508 4 6 -0.000022370 -0.000059581 -0.000327806 5 6 -0.000141935 0.000023617 -0.000213497 6 6 -0.000163808 0.000092587 0.000208024 7 1 0.000018129 -0.000005309 -0.000034050 8 1 -0.000002102 0.000008280 0.000072335 9 1 0.000000953 -0.000001518 0.000040785 10 1 -0.000016182 0.000006292 -0.000035515 11 1 -0.000016189 0.000013213 0.000028635 12 1 -0.000011239 0.000010551 -0.000075728 13 8 -0.000130415 -0.000253516 -0.000632145 14 16 0.000901416 0.000001190 0.000196537 15 8 -0.000243035 0.000479463 0.001014726 16 6 0.000065783 -0.000088625 -0.000305439 17 6 -0.000008711 -0.000236153 -0.000495637 18 1 0.000005336 -0.000007862 -0.000025607 19 1 -0.000015435 -0.000059868 -0.000060496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014726 RMS 0.000254757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020170263 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.02848 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.194063 0.298842 -0.286848 2 6 0 -2.153554 1.200863 -0.048566 3 6 0 -0.874205 0.727527 0.261873 4 6 0 -0.632705 -0.660310 0.326671 5 6 0 -1.682794 -1.559593 0.089126 6 6 0 -2.957886 -1.078431 -0.216260 7 1 0 0.661793 1.639420 1.511954 8 1 0 -4.188475 0.668636 -0.530873 9 1 0 -2.339066 2.272572 -0.110733 10 1 0 -1.505762 -2.631970 0.143044 11 1 0 -3.771117 -1.779043 -0.402222 12 1 0 0.865190 -2.222493 0.490404 13 8 0 1.343112 1.308013 -0.427140 14 16 0 1.943074 -0.270861 -0.468983 15 8 0 3.209180 -0.339262 0.257263 16 6 0 0.285614 1.660327 0.471314 17 6 0 0.738215 -1.133804 0.628335 18 1 0 0.065508 2.709482 0.187892 19 1 0 1.002891 -0.954426 1.691010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397527 0.000000 3 C 2.422108 1.398983 0.000000 4 C 2.803022 2.432643 1.410181 0.000000 5 C 2.424680 2.803693 2.431989 1.402791 0.000000 6 C 1.399158 2.422861 2.798539 2.424060 1.396653 7 H 4.460994 3.248651 2.180261 2.892987 4.213693 8 H 1.088646 2.157959 3.408269 3.891654 3.409962 9 H 2.158158 1.089421 2.161438 3.421225 3.893086 10 H 3.409520 3.891910 3.420410 2.164114 1.088228 11 H 2.159608 3.409021 3.887932 3.410642 2.156542 12 H 4.841362 4.595941 3.432250 2.170464 2.663209 13 O 4.650169 3.518732 2.393366 2.889010 4.200691 14 S 5.171838 4.373224 3.077010 2.723853 3.888346 15 O 6.457922 5.587883 4.220438 3.855901 5.044689 16 C 3.812691 2.535927 1.503051 2.499917 3.793228 17 C 4.284022 3.777723 2.489728 1.481425 2.516610 18 H 4.081834 2.693711 2.194694 3.444163 4.614251 19 H 4.805936 4.199350 2.897393 2.150139 3.185147 6 7 8 9 10 6 C 0.000000 7 H 4.845154 0.000000 8 H 2.159993 5.351697 0.000000 9 H 3.409295 3.469747 2.483836 0.000000 10 H 2.156676 4.981664 4.306404 4.981298 0.000000 11 H 1.089396 5.916134 2.486337 4.307124 2.481256 12 H 4.052674 3.999913 5.911105 5.552858 2.430996 13 O 4.923228 2.081853 5.569382 3.819544 4.895371 14 S 4.973475 3.035616 6.203416 4.993407 4.224202 15 O 6.229230 3.461014 7.507484 6.143300 5.244066 16 C 4.300448 1.106742 4.690981 2.757275 4.662682 17 C 3.791777 2.911596 5.372599 4.649653 2.741430 18 H 4.863388 1.803810 4.772635 2.462121 5.567945 19 H 4.397819 2.622297 5.875489 4.982817 3.391709 11 12 13 14 15 11 H 0.000000 12 H 4.742233 0.000000 13 O 5.973766 3.678964 0.000000 14 S 5.910249 2.427164 1.689541 0.000000 15 O 7.157684 3.015825 2.581499 1.461211 0.000000 16 C 5.389750 3.925884 1.431659 2.713083 3.548438 17 C 4.670380 1.104714 2.728076 1.844034 2.621957 18 H 5.934205 5.005535 1.993653 3.583181 4.379764 19 H 5.277571 1.751688 3.117843 2.452912 2.702179 16 17 18 19 16 C 0.000000 17 C 2.834902 0.000000 18 H 1.108829 3.926496 0.000000 19 H 2.973058 1.109734 4.069677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763212 0.6988256 0.5742164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881354000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779945356904E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142441 0.000096061 0.000439992 2 6 -0.000035652 0.000017993 0.000279354 3 6 -0.000011213 -0.000044061 -0.000105255 4 6 -0.000018929 -0.000054585 -0.000304361 5 6 -0.000131039 0.000023493 -0.000202796 6 6 -0.000145410 0.000087548 0.000189941 7 1 0.000017221 -0.000004343 -0.000032763 8 1 -0.000000073 0.000007043 0.000067996 9 1 0.000001778 -0.000002113 0.000039088 10 1 -0.000015264 0.000006626 -0.000033795 11 1 -0.000014369 0.000012350 0.000025848 12 1 -0.000010564 0.000012378 -0.000070967 13 8 -0.000119942 -0.000244511 -0.000594420 14 16 0.000835988 -0.000002810 0.000199622 15 8 -0.000259075 0.000458289 0.000940401 16 6 0.000064196 -0.000082283 -0.000290708 17 6 -0.000005552 -0.000222935 -0.000463186 18 1 0.000005175 -0.000007504 -0.000024871 19 1 -0.000014835 -0.000056636 -0.000059119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940401 RMS 0.000238636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021698547 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.29773 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.197745 0.301451 -0.275611 2 6 0 -2.154825 1.201648 -0.041481 3 6 0 -0.873821 0.726281 0.259343 4 6 0 -0.633044 -0.661823 0.318879 5 6 0 -1.685473 -1.559320 0.084071 6 6 0 -2.962082 -1.076258 -0.211572 7 1 0 0.667381 1.638365 1.503132 8 1 0 -4.193521 0.672867 -0.511422 9 1 0 -2.339715 2.273721 -0.099078 10 1 0 -1.509047 -2.632038 0.133095 11 1 0 -3.776991 -1.775625 -0.394807 12 1 0 0.862386 -2.227079 0.468370 13 8 0 1.340655 1.303633 -0.438623 14 16 0 1.950162 -0.270894 -0.467841 15 8 0 3.206416 -0.330561 0.276553 16 6 0 0.287320 1.658419 0.463915 17 6 0 0.737487 -1.139374 0.616299 18 1 0 0.066959 2.707401 0.180134 19 1 0 1.000174 -0.970591 1.681424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397446 0.000000 3 C 2.422247 1.399085 0.000000 4 C 2.803392 2.432735 1.410089 0.000000 5 C 2.424625 2.803391 2.431763 1.402941 0.000000 6 C 1.399185 2.422695 2.798525 2.424367 1.396598 7 H 4.459873 3.246752 2.180416 2.895587 4.216023 8 H 1.088635 2.157947 3.408422 3.892017 3.409923 9 H 2.158061 1.089422 2.161453 3.421232 3.892785 10 H 3.409413 3.891614 3.420199 2.164173 1.088234 11 H 2.159624 3.408874 3.887910 3.410910 2.156515 12 H 4.840624 4.595616 3.432265 2.169951 2.661799 13 O 4.650593 3.519446 2.392571 2.886575 4.198471 14 S 5.183192 4.381904 3.081888 2.728499 3.896471 15 O 6.458917 5.584954 4.214920 3.853957 5.047522 16 C 3.812341 2.535377 1.502990 2.500326 3.793421 17 C 4.284569 3.778694 2.490864 1.481509 2.516020 18 H 4.081003 2.693088 2.194578 3.443969 4.613583 19 H 4.803187 4.200124 2.900612 2.149248 3.179755 6 7 8 9 10 6 C 0.000000 7 H 4.845864 0.000000 8 H 2.160044 5.349671 0.000000 9 H 3.409157 3.466033 2.483819 0.000000 10 H 2.156516 4.984996 4.306298 4.981002 0.000000 11 H 1.089387 5.916920 2.486405 4.307019 2.481067 12 H 4.051330 4.006297 5.910320 5.552715 2.429012 13 O 4.922294 2.082248 5.570481 3.821189 4.892563 14 S 4.984418 3.029114 6.215901 5.001409 4.231105 15 O 6.232552 3.439166 7.509117 6.138644 5.249093 16 C 4.300391 1.106716 4.690473 2.756242 4.663089 17 C 3.791592 2.916714 5.373157 4.650823 2.740155 18 H 4.862571 1.803793 4.771715 2.461324 5.567371 19 H 4.392502 2.636132 5.872308 4.985038 3.384364 11 12 13 14 15 11 H 0.000000 12 H 4.740539 0.000000 13 O 5.972775 3.676589 0.000000 14 S 5.921978 2.426192 1.688635 0.000000 15 O 7.162884 3.021267 2.581304 1.461458 0.000000 16 C 5.389683 3.927826 1.431769 2.712095 3.537268 17 C 4.669868 1.104801 2.728545 1.843962 2.620156 18 H 5.933298 5.006484 1.993923 3.582816 4.369748 19 H 5.270685 1.751926 3.127718 2.451813 2.692731 16 17 18 19 16 C 0.000000 17 C 2.837872 0.000000 18 H 1.108807 3.929062 0.000000 19 H 2.983652 1.109947 4.080733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816308 0.6978050 0.5734599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781722282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781154004669E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125711 0.000087693 0.000411579 2 6 -0.000026595 0.000015161 0.000264489 3 6 -0.000008993 -0.000040669 -0.000096990 4 6 -0.000015943 -0.000050026 -0.000282159 5 6 -0.000121277 0.000023243 -0.000190768 6 6 -0.000128787 0.000082137 0.000174454 7 1 0.000016086 -0.000003429 -0.000031265 8 1 0.000001831 0.000005829 0.000063701 9 1 0.000002532 -0.000002675 0.000037047 10 1 -0.000014438 0.000006889 -0.000031838 11 1 -0.000012675 0.000011511 0.000023539 12 1 -0.000009906 0.000014352 -0.000066356 13 8 -0.000107661 -0.000233215 -0.000553805 14 16 0.000773444 -0.000004603 0.000201638 15 8 -0.000271528 0.000434332 0.000866482 16 6 0.000061604 -0.000075972 -0.000275492 17 6 -0.000002609 -0.000209931 -0.000432178 18 1 0.000004933 -0.000007137 -0.000024067 19 1 -0.000014305 -0.000053489 -0.000058010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866482 RMS 0.000222600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023484539 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.56698 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201248 0.304030 -0.264344 2 6 0 -2.155957 1.202407 -0.034317 3 6 0 -0.873354 0.725032 0.256833 4 6 0 -0.633342 -0.663329 0.311119 5 6 0 -1.688090 -1.559033 0.078990 6 6 0 -2.966138 -1.074092 -0.206940 7 1 0 0.672983 1.637532 1.494203 8 1 0 -4.198327 0.677050 -0.491927 9 1 0 -2.340203 2.274830 -0.087289 10 1 0 -1.512303 -2.632076 0.123084 11 1 0 -3.782690 -1.772215 -0.387531 12 1 0 0.859590 -2.231582 0.446133 13 8 0 1.338286 1.299186 -0.450081 14 16 0 1.957129 -0.270944 -0.466622 15 8 0 3.203230 -0.321733 0.295764 16 6 0 0.289072 1.656555 0.456407 17 6 0 0.736781 -1.144983 0.604224 18 1 0 0.068430 2.705312 0.172097 19 1 0 0.997465 -0.986958 1.671710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397365 0.000000 3 C 2.422387 1.399187 0.000000 4 C 2.803762 2.432827 1.409999 0.000000 5 C 2.424568 2.803086 2.431537 1.403090 0.000000 6 C 1.399211 2.422528 2.798513 2.424674 1.396542 7 H 4.458743 3.244782 2.180574 2.898299 4.218474 8 H 1.088625 2.157935 3.408576 3.892379 3.409883 9 H 2.157962 1.089424 2.161467 3.421239 3.892481 10 H 3.409305 3.891315 3.419988 2.164231 1.088241 11 H 2.159640 3.408724 3.887890 3.411178 2.156488 12 H 4.839888 4.595284 3.432272 2.169445 2.660411 13 O 4.651043 3.520221 2.391805 2.884130 4.196222 14 S 5.194263 4.390344 3.086582 2.733018 3.904418 15 O 6.459307 5.581473 4.209011 3.851780 5.050041 16 C 3.811974 2.534803 1.502930 2.500763 3.793628 17 C 4.285105 3.779670 2.492022 1.481601 2.515414 18 H 4.080127 2.692439 2.194458 3.443770 4.612881 19 H 4.800432 4.200942 2.903920 2.148366 3.174308 6 7 8 9 10 6 C 0.000000 7 H 4.846648 0.000000 8 H 2.160094 5.347607 0.000000 9 H 3.409016 3.462161 2.483799 0.000000 10 H 2.156355 4.988487 4.306191 4.980703 0.000000 11 H 1.089380 5.917798 2.486474 4.306912 2.480877 12 H 4.049997 4.012894 5.909536 5.552563 2.427062 13 O 4.921344 2.082630 5.571614 3.822928 4.889703 14 S 4.995101 3.022606 6.228079 5.009183 4.237883 15 O 6.235371 3.417181 7.510065 6.133394 5.253928 16 C 4.300331 1.106694 4.689938 2.755169 4.663519 17 C 3.791388 2.922076 5.373699 4.652005 2.738854 18 H 4.861704 1.803775 4.770743 2.460510 5.566762 19 H 4.387148 2.650424 5.869114 4.987321 3.376920 11 12 13 14 15 11 H 0.000000 12 H 4.738859 0.000000 13 O 5.971752 3.674054 0.000000 14 S 5.933430 2.425245 1.687764 0.000000 15 O 7.167558 3.027009 2.581024 1.461705 0.000000 16 C 5.389615 3.929784 1.431881 2.711023 3.525868 17 C 4.669328 1.104885 2.728980 1.843883 2.618446 18 H 5.932332 5.007390 1.994199 3.582352 4.359504 19 H 5.263743 1.752180 3.137612 2.450734 2.683496 16 17 18 19 16 C 0.000000 17 C 2.840934 0.000000 18 H 1.108787 3.931692 0.000000 19 H 2.994485 1.110159 4.092042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866608 0.6968471 0.5727619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706340915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782278894447E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110288 0.000079418 0.000383192 2 6 -0.000018383 0.000012113 0.000247776 3 6 -0.000007357 -0.000037426 -0.000090172 4 6 -0.000013341 -0.000045793 -0.000260901 5 6 -0.000112424 0.000022887 -0.000177681 6 6 -0.000113584 0.000076395 0.000160982 7 1 0.000014790 -0.000002580 -0.000029584 8 1 0.000003620 0.000004642 0.000059421 9 1 0.000003208 -0.000003193 0.000034736 10 1 -0.000013675 0.000007081 -0.000029701 11 1 -0.000011075 0.000010687 0.000021600 12 1 -0.000009262 0.000016481 -0.000061833 13 8 -0.000094277 -0.000220038 -0.000511296 14 16 0.000713468 -0.000004716 0.000202658 15 8 -0.000280578 0.000407907 0.000793095 16 6 0.000058196 -0.000069701 -0.000259728 17 6 0.000000168 -0.000197017 -0.000402249 18 1 0.000004627 -0.000006764 -0.000023169 19 1 -0.000013832 -0.000050385 -0.000057145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793095 RMS 0.000206656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025591957 at pt 95 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.83623 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.204584 0.306572 -0.253044 2 6 0 -2.156951 1.203133 -0.027111 3 6 0 -0.872806 0.723775 0.254311 4 6 0 -0.633603 -0.664829 0.303370 5 6 0 -1.690656 -1.558735 0.073909 6 6 0 -2.970071 -1.071939 -0.202320 7 1 0 0.678546 1.636927 1.485182 8 1 0 -4.202905 0.681175 -0.472379 9 1 0 -2.340526 2.275893 -0.075429 10 1 0 -1.515545 -2.632088 0.113060 11 1 0 -3.788244 -1.768821 -0.380309 12 1 0 0.856801 -2.235995 0.423630 13 8 0 1.336036 1.294701 -0.461470 14 16 0 1.963985 -0.270994 -0.465328 15 8 0 3.199628 -0.312813 0.314893 16 6 0 0.290856 1.654738 0.448790 17 6 0 0.736095 -1.150635 0.592076 18 1 0 0.069905 2.703219 0.163773 19 1 0 0.994756 -1.003561 1.661836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.422531 1.399289 0.000000 4 C 2.804132 2.432917 1.409910 0.000000 5 C 2.424509 2.802776 2.431312 1.403240 0.000000 6 C 1.399236 2.422357 2.798504 2.424983 1.396487 7 H 4.457575 3.242723 2.180730 2.901120 4.221027 8 H 1.088614 2.157923 3.408732 3.892741 3.409842 9 H 2.157862 1.089426 2.161481 3.421245 3.892172 10 H 3.409194 3.891011 3.419778 2.164289 1.088247 11 H 2.159655 3.408574 3.887873 3.411448 2.156461 12 H 4.839151 4.594940 3.432266 2.168947 2.659045 13 O 4.651566 3.521081 2.391083 2.881703 4.193995 14 S 5.205069 4.398545 3.091088 2.737419 3.912219 15 O 6.459111 5.577455 4.202726 3.849378 5.052255 16 C 3.811590 2.534203 1.502871 2.501232 3.793855 17 C 4.285631 3.780653 2.493203 1.481699 2.514789 18 H 4.079207 2.691762 2.194333 3.443567 4.612148 19 H 4.797673 4.201821 2.907337 2.147492 3.168780 6 7 8 9 10 6 C 0.000000 7 H 4.847477 0.000000 8 H 2.160144 5.345472 0.000000 9 H 3.408872 3.458118 2.483777 0.000000 10 H 2.156194 4.992118 4.306083 4.980401 0.000000 11 H 1.089372 5.918732 2.486543 4.306802 2.480686 12 H 4.048677 4.019726 5.908751 5.552395 2.425153 13 O 4.920437 2.082994 5.572827 3.824771 4.886846 14 S 5.005556 3.016124 6.239968 5.016719 4.244576 15 O 6.237705 3.395132 7.510347 6.127566 5.258577 16 C 4.300274 1.106676 4.689378 2.754053 4.663976 17 C 3.791164 2.927705 5.374227 4.653198 2.737524 18 H 4.860792 1.803758 4.769723 2.459676 5.566122 19 H 4.381735 2.665216 5.865909 4.989691 3.369334 11 12 13 14 15 11 H 0.000000 12 H 4.737194 0.000000 13 O 5.970762 3.671360 0.000000 14 S 5.944649 2.424322 1.686931 0.000000 15 O 7.171724 3.033034 2.580662 1.461953 0.000000 16 C 5.389547 3.931759 1.431991 2.709873 3.514277 17 C 4.668761 1.104966 2.729388 1.843797 2.616825 18 H 5.931314 5.008250 1.994476 3.581793 4.349074 19 H 5.256716 1.752449 3.147524 2.449671 2.674482 16 17 18 19 16 C 0.000000 17 C 2.844097 0.000000 18 H 1.108768 3.934392 0.000000 19 H 3.005580 1.110370 4.103628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914095 0.6959474 0.5721172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651588428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783320203307E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096043 0.000071275 0.000354775 2 6 -0.000010999 0.000008973 0.000229715 3 6 -0.000006299 -0.000034249 -0.000084375 4 6 -0.000011064 -0.000041840 -0.000240314 5 6 -0.000104235 0.000022454 -0.000163810 6 6 -0.000099549 0.000070408 0.000149010 7 1 0.000013391 -0.000001803 -0.000027757 8 1 0.000005304 0.000003489 0.000055141 9 1 0.000003799 -0.000003657 0.000032220 10 1 -0.000012955 0.000007209 -0.000027431 11 1 -0.000009546 0.000009871 0.000019935 12 1 -0.000008628 0.000018771 -0.000057338 13 8 -0.000080408 -0.000205373 -0.000467734 14 16 0.000655743 -0.000003642 0.000202679 15 8 -0.000286335 0.000379401 0.000720417 16 6 0.000054157 -0.000063504 -0.000243396 17 6 0.000002801 -0.000184098 -0.000373072 18 1 0.000004273 -0.000006387 -0.000022164 19 1 -0.000013407 -0.000047297 -0.000056502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720417 RMS 0.000190826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028101910 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.10548 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.207759 0.309071 -0.241709 2 6 0 -2.157810 1.203820 -0.019895 3 6 0 -0.872178 0.722509 0.251749 4 6 0 -0.633829 -0.666325 0.295619 5 6 0 -1.693184 -1.558430 0.068853 6 6 0 -2.973897 -1.069805 -0.197676 7 1 0 0.684026 1.636554 1.476082 8 1 0 -4.207263 0.685235 -0.452778 9 1 0 -2.340683 2.276902 -0.063552 10 1 0 -1.518787 -2.632074 0.103068 11 1 0 -3.793675 -1.765447 -0.373065 12 1 0 0.854017 -2.240313 0.400803 13 8 0 1.333930 1.290203 -0.472754 14 16 0 1.970738 -0.271030 -0.463957 15 8 0 3.195615 -0.303832 0.333936 16 6 0 0.292660 1.652972 0.441062 17 6 0 0.735427 -1.156333 0.579823 18 1 0 0.071370 2.701122 0.155161 19 1 0 0.992042 -1.020433 1.651770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397202 0.000000 3 C 2.422679 1.399392 0.000000 4 C 2.804503 2.433004 1.409821 0.000000 5 C 2.424448 2.802460 2.431088 1.403391 0.000000 6 C 1.399260 2.422185 2.798499 2.425295 1.396431 7 H 4.456345 3.240561 2.180881 2.904047 4.223665 8 H 1.088603 2.157911 3.408891 3.893102 3.409799 9 H 2.157759 1.089428 2.161494 3.421248 3.891858 10 H 3.409081 3.890701 3.419567 2.164347 1.088254 11 H 2.159670 3.408421 3.887861 3.411720 2.156434 12 H 4.838410 4.594578 3.432242 2.168453 2.657704 13 O 4.652198 3.522044 2.390417 2.879319 4.191833 14 S 5.215625 4.406504 3.095404 2.741711 3.919899 15 O 6.458345 5.572914 4.196078 3.846753 5.054170 16 C 3.811192 2.533579 1.502813 2.501734 3.794103 17 C 4.286145 3.781641 2.494409 1.481804 2.514145 18 H 4.078248 2.691059 2.194202 3.443361 4.611387 19 H 4.794911 4.202777 2.910881 2.146624 3.163148 6 7 8 9 10 6 C 0.000000 7 H 4.848324 0.000000 8 H 2.160193 5.343241 0.000000 9 H 3.408724 3.453894 2.483752 0.000000 10 H 2.156032 4.995872 4.305973 4.980093 0.000000 11 H 1.089364 5.919693 2.486615 4.306689 2.480495 12 H 4.047369 4.026813 5.907960 5.552204 2.423288 13 O 4.919622 2.083338 5.574155 3.826722 4.884038 14 S 5.015811 3.009694 6.251581 5.024005 4.251215 15 O 6.239568 3.373080 7.509978 6.121174 5.263041 16 C 4.300221 1.106663 4.688792 2.752893 4.664462 17 C 3.790920 2.933622 5.374740 4.654405 2.736163 18 H 4.859840 1.803742 4.768658 2.458821 5.565456 19 H 4.376249 2.680545 5.862695 4.992174 3.361566 11 12 13 14 15 11 H 0.000000 12 H 4.735548 0.000000 13 O 5.969863 3.668510 0.000000 14 S 5.955669 2.423417 1.686135 0.000000 15 O 7.175398 3.039327 2.580226 1.462202 0.000000 16 C 5.389483 3.933753 1.432099 2.708651 3.502528 17 C 4.668167 1.105045 2.729774 1.843701 2.615290 18 H 5.930248 5.009058 1.994750 3.581144 4.338503 19 H 5.249579 1.752735 3.157457 2.448623 2.665697 16 17 18 19 16 C 0.000000 17 C 2.847366 0.000000 18 H 1.108750 3.937166 0.000000 19 H 3.016959 1.110581 4.115513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958736 0.6951023 0.5715211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614320839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784278217910E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082842 0.000063377 0.000326321 2 6 -0.000004465 0.000005822 0.000210715 3 6 -0.000005775 -0.000031118 -0.000079196 4 6 -0.000009074 -0.000038066 -0.000220237 5 6 -0.000096592 0.000021951 -0.000149423 6 6 -0.000086435 0.000064213 0.000138075 7 1 0.000011945 -0.000001107 -0.000025813 8 1 0.000006876 0.000002377 0.000050867 9 1 0.000004300 -0.000004062 0.000029553 10 1 -0.000012261 0.000007274 -0.000025062 11 1 -0.000008075 0.000009059 0.000018470 12 1 -0.000008013 0.000021221 -0.000052827 13 8 -0.000066553 -0.000189661 -0.000423874 14 16 0.000600085 -0.000001758 0.000201791 15 8 -0.000288978 0.000349235 0.000648566 16 6 0.000049632 -0.000057398 -0.000226476 17 6 0.000005352 -0.000171169 -0.000344352 18 1 0.000003891 -0.000006011 -0.000021045 19 1 -0.000013018 -0.000044180 -0.000056054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648566 RMS 0.000175151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031118481 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.37474 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.210781 0.311520 -0.230341 2 6 0 -2.158534 1.204466 -0.012698 3 6 0 -0.871473 0.721233 0.249123 4 6 0 -0.634023 -0.667819 0.287852 5 6 0 -1.695680 -1.558121 0.063841 6 6 0 -2.977627 -1.067696 -0.192975 7 1 0 0.689386 1.636415 1.466916 8 1 0 -4.211408 0.689223 -0.433125 9 1 0 -2.340672 2.277854 -0.051709 10 1 0 -1.522039 -2.632039 0.093148 11 1 0 -3.799000 -1.762102 -0.365733 12 1 0 0.851240 -2.244526 0.377597 13 8 0 1.331990 1.285713 -0.483907 14 16 0 1.977395 -0.271041 -0.462511 15 8 0 3.191194 -0.294821 0.352895 16 6 0 0.294473 1.651261 0.433228 17 6 0 0.734776 -1.162078 0.567439 18 1 0 0.072811 2.699026 0.146262 19 1 0 0.989319 -1.037603 1.641482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397120 0.000000 3 C 2.422831 1.399496 0.000000 4 C 2.804872 2.433087 1.409733 0.000000 5 C 2.424383 2.802137 2.430864 1.403543 0.000000 6 C 1.399283 2.422009 2.798500 2.425608 1.396374 7 H 4.455034 3.238284 2.181022 2.907077 4.226371 8 H 1.088593 2.157898 3.409054 3.893462 3.409753 9 H 2.157654 1.089431 2.161507 3.421248 3.891538 10 H 3.408964 3.890385 3.419356 2.164404 1.088261 11 H 2.159686 3.408267 3.887854 3.411994 2.156408 12 H 4.837662 4.594193 3.432196 2.167964 2.656388 13 O 4.652969 3.523123 2.389817 2.876996 4.189774 14 S 5.225940 4.414223 3.099529 2.745902 3.927480 15 O 6.457020 5.567865 4.189082 3.843911 5.055791 16 C 3.810779 2.532928 1.502757 2.502273 3.794376 17 C 4.286650 3.782636 2.495641 1.481915 2.513479 18 H 4.077253 2.690331 2.194064 3.443153 4.610602 19 H 4.792149 4.203827 2.914569 2.145762 3.157390 6 7 8 9 10 6 C 0.000000 7 H 4.849169 0.000000 8 H 2.160243 5.340890 0.000000 9 H 3.408573 3.449480 2.483724 0.000000 10 H 2.155870 4.999734 4.305862 4.979779 0.000000 11 H 1.089357 5.920652 2.486688 4.306574 2.480304 12 H 4.046073 4.034168 5.907161 5.551984 2.421473 13 O 4.918941 2.083661 5.575629 3.828783 4.881318 14 S 5.025888 3.003339 6.262927 5.031036 4.257829 15 O 6.240967 3.351084 7.508974 6.114238 5.267317 16 C 4.300174 1.106656 4.688182 2.751685 4.664980 17 C 3.790656 2.939844 5.375238 4.655627 2.734767 18 H 4.858852 1.803727 4.767550 2.457942 5.564766 19 H 4.370675 2.696443 5.859478 4.994796 3.353578 11 12 13 14 15 11 H 0.000000 12 H 4.733920 0.000000 13 O 5.969104 3.665501 0.000000 14 S 5.966520 2.422529 1.685376 0.000000 15 O 7.178590 3.045874 2.579723 1.462450 0.000000 16 C 5.389426 3.935764 1.432202 2.707364 3.490657 17 C 4.667543 1.105123 2.730142 1.843595 2.613839 18 H 5.929142 5.009807 1.995018 3.580411 4.327832 19 H 5.242309 1.753036 3.167412 2.447589 2.657148 16 17 18 19 16 C 0.000000 17 C 2.850747 0.000000 18 H 1.108735 3.940014 0.000000 19 H 3.028643 1.110790 4.127718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000488 0.6943088 0.5709698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591850310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785153395652E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070624 0.000055744 0.000297866 2 6 0.000001244 0.000002752 0.000191140 3 6 -0.000005745 -0.000027984 -0.000074316 4 6 -0.000007326 -0.000034471 -0.000200489 5 6 -0.000089335 0.000021400 -0.000134739 6 6 -0.000074090 0.000057904 0.000127789 7 1 0.000010485 -0.000000499 -0.000023791 8 1 0.000008344 0.000001313 0.000046594 9 1 0.000004709 -0.000004407 0.000026809 10 1 -0.000011578 0.000007289 -0.000022642 11 1 -0.000006641 0.000008258 0.000017124 12 1 -0.000007410 0.000023832 -0.000048246 13 8 -0.000053152 -0.000173213 -0.000380284 14 16 0.000546336 0.000000487 0.000199955 15 8 -0.000288634 0.000317869 0.000577745 16 6 0.000044790 -0.000051432 -0.000209052 17 6 0.000007792 -0.000158186 -0.000315866 18 1 0.000003495 -0.000005642 -0.000019805 19 1 -0.000012661 -0.000041014 -0.000055789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577745 RMS 0.000159676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034785192 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.64399 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.213654 0.313916 -0.218942 2 6 0 -2.159127 1.205065 -0.005545 3 6 0 -0.870694 0.719945 0.246417 4 6 0 -0.634188 -0.669309 0.280061 5 6 0 -1.698151 -1.557809 0.058896 6 6 0 -2.981270 -1.065616 -0.188188 7 1 0 0.694596 1.636514 1.457694 8 1 0 -4.215344 0.693132 -0.413424 9 1 0 -2.340494 2.278745 -0.039944 10 1 0 -1.525307 -2.631985 0.083339 11 1 0 -3.804230 -1.758793 -0.358259 12 1 0 0.848467 -2.248620 0.353967 13 8 0 1.330231 1.281254 -0.494905 14 16 0 1.983961 -0.271017 -0.460987 15 8 0 3.186371 -0.285812 0.371766 16 6 0 0.296287 1.649609 0.425288 17 6 0 0.734141 -1.167870 0.554897 18 1 0 0.074216 2.696932 0.137078 19 1 0 0.986587 -1.055094 1.630941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397037 0.000000 3 C 2.422990 1.399602 0.000000 4 C 2.805242 2.433164 1.409643 0.000000 5 C 2.424314 2.801807 2.430641 1.403697 0.000000 6 C 1.399305 2.421832 2.798507 2.425925 1.396316 7 H 4.453627 3.235885 2.181152 2.910207 4.229134 8 H 1.088582 2.157886 3.409222 3.893822 3.409704 9 H 2.157546 1.089434 2.161520 3.421243 3.891211 10 H 3.408845 3.890062 3.419145 2.164461 1.088268 11 H 2.159702 3.408112 3.887854 3.412271 2.156381 12 H 4.836904 4.593780 3.432122 2.167476 2.655099 13 O 4.653900 3.524329 2.389288 2.874754 4.187848 14 S 5.236023 4.421699 3.103463 2.749999 3.934979 15 O 6.455147 5.562322 4.181750 3.840852 5.057115 16 C 3.810354 2.532251 1.502703 2.502850 3.794675 17 C 4.287144 3.783638 2.496899 1.482033 2.512790 18 H 4.076224 2.689578 2.193920 3.442943 4.609796 19 H 4.789393 4.204988 2.918418 2.144905 3.151487 6 7 8 9 10 6 C 0.000000 7 H 4.849992 0.000000 8 H 2.160292 5.338405 0.000000 9 H 3.408419 3.444873 2.483691 0.000000 10 H 2.155706 5.003690 4.305749 4.979458 0.000000 11 H 1.089349 5.921590 2.486764 4.306456 2.480113 12 H 4.044789 4.041801 5.906351 5.551727 2.419713 13 O 4.918426 2.083960 5.577269 3.830953 4.878720 14 S 5.035805 2.997078 6.274012 5.037805 4.264438 15 O 6.241910 3.329192 7.507346 6.106774 5.271397 16 C 4.300137 1.106655 4.687548 2.750430 4.665532 17 C 3.790371 2.946383 5.375721 4.656863 2.733333 18 H 4.857835 1.803715 4.766403 2.457039 5.564056 19 H 4.365001 2.712937 5.856263 4.997580 3.345336 11 12 13 14 15 11 H 0.000000 12 H 4.732313 0.000000 13 O 5.968521 3.662334 0.000000 14 S 5.977222 2.421655 1.684654 0.000000 15 O 7.181303 3.052659 2.579160 1.462698 0.000000 16 C 5.389378 3.937789 1.432299 2.706018 3.478692 17 C 4.666889 1.105199 2.730497 1.843479 2.612469 18 H 5.928000 5.010488 1.995275 3.579599 4.317099 19 H 5.234887 1.753353 3.177395 2.446569 2.648842 16 17 18 19 16 C 0.000000 17 C 2.854243 0.000000 18 H 1.108722 3.942939 0.000000 19 H 3.040647 1.110999 4.140260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039294 0.6935645 0.5704602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581930632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785946402264E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059308 0.000048435 0.000269449 2 6 0.000006142 -0.000000166 0.000171348 3 6 -0.000006174 -0.000024844 -0.000069510 4 6 -0.000005766 -0.000031026 -0.000180987 5 6 -0.000082361 0.000020826 -0.000120007 6 6 -0.000062411 0.000051555 0.000117853 7 1 0.000009045 0.000000021 -0.000021721 8 1 0.000009702 0.000000304 0.000042323 9 1 0.000005027 -0.000004692 0.000024034 10 1 -0.000010895 0.000007250 -0.000020212 11 1 -0.000005239 0.000007472 0.000015849 12 1 -0.000006823 0.000026590 -0.000043566 13 8 -0.000040551 -0.000156389 -0.000337473 14 16 0.000494335 0.000002786 0.000197178 15 8 -0.000285393 0.000285754 0.000508148 16 6 0.000039769 -0.000045645 -0.000191171 17 6 0.000010132 -0.000145167 -0.000287406 18 1 0.000003097 -0.000005282 -0.000018450 19 1 -0.000012328 -0.000037780 -0.000055679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508148 RMS 0.000144453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039283601 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.91325 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.216381 0.316253 -0.207514 2 6 0 -2.159590 1.205617 0.001544 3 6 0 -0.869843 0.718647 0.243616 4 6 0 -0.634324 -0.670795 0.272240 5 6 0 -1.700600 -1.557497 0.054034 6 6 0 -2.984830 -1.063570 -0.183293 7 1 0 0.699633 1.636852 1.448429 8 1 0 -4.219074 0.696956 -0.393683 9 1 0 -2.340150 2.279573 -0.028293 10 1 0 -1.528595 -2.631915 0.073674 11 1 0 -3.809373 -1.755526 -0.350599 12 1 0 0.845699 -2.252583 0.329872 13 8 0 1.328666 1.276842 -0.505732 14 16 0 1.990441 -0.270949 -0.459387 15 8 0 3.181147 -0.276831 0.390550 16 6 0 0.298094 1.648020 0.417245 17 6 0 0.733522 -1.173707 0.542179 18 1 0 0.075575 2.694845 0.127612 19 1 0 0.983846 -1.072929 1.620122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396953 0.000000 3 C 2.423155 1.399709 0.000000 4 C 2.805610 2.433236 1.409553 0.000000 5 C 2.424240 2.801469 2.430418 1.403852 0.000000 6 C 1.399327 2.421651 2.798521 2.426245 1.396257 7 H 4.452111 3.233357 2.181268 2.913434 4.231941 8 H 1.088572 2.157873 3.409395 3.894180 3.409652 9 H 2.157435 1.089438 2.161534 3.421233 3.890876 10 H 3.408722 3.889731 3.418933 2.164519 1.088276 11 H 2.159719 3.407955 3.887861 3.412552 2.156355 12 H 4.836135 4.593333 3.432016 2.166989 2.653841 13 O 4.655009 3.525667 2.388837 2.872605 4.186080 14 S 5.245878 4.428935 3.107208 2.754005 3.942409 15 O 6.452735 5.556299 4.174097 3.837580 5.058142 16 C 3.809916 2.531549 1.502650 2.503464 3.795002 17 C 4.287628 3.784649 2.498184 1.482157 2.512077 18 H 4.075166 2.688802 2.193770 3.442732 4.608972 19 H 4.786646 4.206276 2.922443 2.144054 3.145423 6 7 8 9 10 6 C 0.000000 7 H 4.850780 0.000000 8 H 2.160342 5.335772 0.000000 9 H 3.408261 3.440070 2.483655 0.000000 10 H 2.155541 5.007726 4.305634 4.979130 0.000000 11 H 1.089342 5.922489 2.486842 4.306336 2.479922 12 H 4.043519 4.049718 5.905527 5.551429 2.418016 13 O 4.918103 2.084234 5.579090 3.833227 4.876272 14 S 5.045572 2.990928 6.284842 5.044306 4.271057 15 O 6.242398 3.307447 7.505102 6.098800 5.275272 16 C 4.300111 1.106661 4.686889 2.749126 4.666120 17 C 3.790064 2.953249 5.376191 4.658116 2.731857 18 H 4.856791 1.803705 4.765219 2.456111 5.563330 19 H 4.359218 2.730049 5.853057 5.000549 3.336809 11 12 13 14 15 11 H 0.000000 12 H 4.730730 0.000000 13 O 5.968146 3.659007 0.000000 14 S 5.987792 2.420792 1.683969 0.000000 15 O 7.183538 3.059672 2.578548 1.462945 0.000000 16 C 5.389341 3.939824 1.432389 2.704620 3.466665 17 C 4.666205 1.105274 2.730842 1.843353 2.611177 18 H 5.926829 5.011092 1.995519 3.578717 4.306341 19 H 5.227296 1.753685 3.187409 2.445560 2.640786 16 17 18 19 16 C 0.000000 17 C 2.857858 0.000000 18 H 1.108712 3.945941 0.000000 19 H 3.052987 1.111206 4.153150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075092 0.6928679 0.5699900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582711249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786658132745E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048857 0.000041496 0.000241153 2 6 0.000010257 -0.000002887 0.000151642 3 6 -0.000007009 -0.000021684 -0.000064589 4 6 -0.000004373 -0.000027733 -0.000161672 5 6 -0.000075592 0.000020240 -0.000105439 6 6 -0.000051319 0.000045241 0.000108006 7 1 0.000007653 0.000000448 -0.000019632 8 1 0.000010946 -0.000000644 0.000038066 9 1 0.000005254 -0.000004919 0.000021269 10 1 -0.000010205 0.000007168 -0.000017799 11 1 -0.000003867 0.000006706 0.000014599 12 1 -0.000006253 0.000029482 -0.000038756 13 8 -0.000029010 -0.000139502 -0.000295841 14 16 0.000444033 0.000004864 0.000193511 15 8 -0.000279418 0.000253332 0.000439943 16 6 0.000034681 -0.000040079 -0.000172920 17 6 0.000012383 -0.000132136 -0.000258850 18 1 0.000002709 -0.000004936 -0.000016985 19 1 -0.000012016 -0.000034459 -0.000055705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444033 RMS 0.000129547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044885669 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.18250 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218964 0.318529 -0.196063 2 6 0 -2.159927 1.206120 0.008551 3 6 0 -0.868923 0.717340 0.240711 4 6 0 -0.634433 -0.672276 0.264387 5 6 0 -1.703029 -1.557188 0.049273 6 6 0 -2.988310 -1.061564 -0.178272 7 1 0 0.704478 1.637432 1.439128 8 1 0 -4.222600 0.700691 -0.373913 9 1 0 -2.339645 2.280337 -0.016787 10 1 0 -1.531903 -2.631831 0.064185 11 1 0 -3.814433 -1.752309 -0.342717 12 1 0 0.842936 -2.256397 0.305277 13 8 0 1.327303 1.272494 -0.516372 14 16 0 1.996836 -0.270831 -0.457709 15 8 0 3.175527 -0.267907 0.409242 16 6 0 0.299885 1.646498 0.409105 17 6 0 0.732919 -1.179586 0.529265 18 1 0 0.076878 2.692767 0.117872 19 1 0 0.981096 -1.091124 1.608996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396869 0.000000 3 C 2.423326 1.399819 0.000000 4 C 2.805977 2.433301 1.409460 0.000000 5 C 2.424162 2.801122 2.430198 1.404010 0.000000 6 C 1.399347 2.421469 2.798544 2.426568 1.396197 7 H 4.450478 3.230696 2.181368 2.916753 4.234783 8 H 1.088561 2.157859 3.409573 3.894536 3.409596 9 H 2.157321 1.089442 2.161547 3.421218 3.890533 10 H 3.408595 3.889392 3.418720 2.164576 1.088284 11 H 2.159736 3.407797 3.887876 3.412836 2.156329 12 H 4.835351 4.592848 3.431872 2.166502 2.652616 13 O 4.656306 3.527140 2.388468 2.870561 4.184491 14 S 5.255509 4.435928 3.110763 2.757926 3.949779 15 O 6.449791 5.549808 4.166136 3.834096 5.058867 16 C 3.809466 2.530820 1.502599 2.504118 3.795359 17 C 4.288103 3.785669 2.499498 1.482287 2.511338 18 H 4.074081 2.688004 2.193614 3.442520 4.608134 19 H 4.783917 4.207704 2.926656 2.143208 3.139185 6 7 8 9 10 6 C 0.000000 7 H 4.851521 0.000000 8 H 2.160391 5.332982 0.000000 9 H 3.408100 3.435069 2.483614 0.000000 10 H 2.155375 5.011834 4.305517 4.978795 0.000000 11 H 1.089335 5.923333 2.486923 4.306213 2.479732 12 H 4.042264 4.057918 5.904687 5.551082 2.416390 13 O 4.917993 2.084484 5.581100 3.835602 4.873998 14 S 5.055198 2.984904 6.295416 5.050538 4.277698 15 O 6.242431 3.285889 7.502253 6.090334 5.278930 16 C 4.300098 1.106673 4.686207 2.747773 4.666746 17 C 3.789734 2.960448 5.376648 4.659387 2.730336 18 H 4.855727 1.803699 4.764003 2.455160 5.562589 19 H 4.353319 2.747798 5.849870 5.003723 3.327970 11 12 13 14 15 11 H 0.000000 12 H 4.729174 0.000000 13 O 5.968001 3.655515 0.000000 14 S 5.998237 2.419940 1.683320 0.000000 15 O 7.185293 3.066901 2.577892 1.463190 0.000000 16 C 5.389317 3.941862 1.432471 2.703176 3.454600 17 C 4.665488 1.105349 2.731180 1.843215 2.609961 18 H 5.925634 5.011606 1.995747 3.577771 4.295592 19 H 5.219526 1.754034 3.197458 2.444562 2.632987 16 17 18 19 16 C 0.000000 17 C 2.861592 0.000000 18 H 1.108705 3.949019 0.000000 19 H 3.065675 1.111412 4.166400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107817 0.6922178 0.5695572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592716922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000119 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787289721900E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039232 0.000034976 0.000213081 2 6 0.000013605 -0.000005375 0.000132262 3 6 -0.000008190 -0.000018524 -0.000059411 4 6 -0.000003111 -0.000024574 -0.000142521 5 6 -0.000069001 0.000019657 -0.000091220 6 6 -0.000040759 0.000039022 0.000098055 7 1 0.000006329 0.000000783 -0.000017551 8 1 0.000012073 -0.000001526 0.000033840 9 1 0.000005394 -0.000005089 0.000018547 10 1 -0.000009506 0.000007046 -0.000015444 11 1 -0.000002522 0.000005966 0.000013339 12 1 -0.000005700 0.000032495 -0.000033796 13 8 -0.000018710 -0.000122818 -0.000255712 14 16 0.000395407 0.000006503 0.000188986 15 8 -0.000270853 0.000221023 0.000373318 16 6 0.000029621 -0.000034780 -0.000154389 17 6 0.000014539 -0.000119134 -0.000230111 18 1 0.000002341 -0.000004611 -0.000015423 19 1 -0.000011724 -0.000031040 -0.000055851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395407 RMS 0.000115024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051980053 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.45175 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221403 0.320738 -0.184594 2 6 0 -2.160139 1.206572 0.015460 3 6 0 -0.867938 0.716025 0.237694 4 6 0 -0.634515 -0.673749 0.256500 5 6 0 -1.705438 -1.556883 0.044629 6 6 0 -2.991710 -1.059602 -0.173111 7 1 0 0.709118 1.638257 1.429800 8 1 0 -4.225922 0.704331 -0.354124 9 1 0 -2.338981 2.281036 -0.005454 10 1 0 -1.535231 -2.631735 0.054897 11 1 0 -3.819409 -1.749149 -0.334585 12 1 0 0.840178 -2.260046 0.280155 13 8 0 1.326148 1.268223 -0.526819 14 16 0 2.003148 -0.270657 -0.455954 15 8 0 3.169513 -0.259062 0.427842 16 6 0 0.301657 1.645047 0.400870 17 6 0 0.732332 -1.185503 0.516143 18 1 0 0.078118 2.690702 0.107864 19 1 0 0.978341 -1.109692 1.597542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396784 0.000000 3 C 2.423505 1.399931 0.000000 4 C 2.806342 2.433359 1.409366 0.000000 5 C 2.424078 2.800766 2.429978 1.404170 0.000000 6 C 1.399368 2.421284 2.798575 2.426894 1.396136 7 H 4.448721 3.227900 2.181452 2.920163 4.237653 8 H 1.088550 2.157846 3.409757 3.894890 3.409535 9 H 2.157204 1.089447 2.161562 3.421196 3.890182 10 H 3.408465 3.889044 3.418507 2.164634 1.088293 11 H 2.159755 3.407638 3.887900 3.413124 2.156302 12 H 4.834550 4.592320 3.431685 2.166014 2.651428 13 O 4.657796 3.528748 2.388182 2.868631 4.183096 14 S 5.264914 4.442679 3.114133 2.761765 3.957092 15 O 6.446321 5.542863 4.157880 3.830399 5.059283 16 C 3.809005 2.530067 1.502551 2.504810 3.795747 17 C 4.288568 3.786699 2.500841 1.482423 2.510572 18 H 4.072972 2.687187 2.193451 3.442306 4.607283 19 H 4.781212 4.209288 2.931070 2.142368 3.132761 6 7 8 9 10 6 C 0.000000 7 H 4.852205 0.000000 8 H 2.160441 5.330030 0.000000 9 H 3.407936 3.429873 2.483569 0.000000 10 H 2.155208 5.016003 4.305398 4.978451 0.000000 11 H 1.089327 5.924114 2.487006 4.306087 2.479541 12 H 4.041025 4.066402 5.903830 5.550680 2.414841 13 O 4.918107 2.084708 5.583303 3.838070 4.871914 14 S 5.064686 2.979016 6.305734 5.056498 4.284365 15 O 6.242010 3.264550 7.498804 6.081394 5.282356 16 C 4.300099 1.106692 4.685502 2.746370 4.667410 17 C 3.789381 2.967984 5.377092 4.660678 2.728768 18 H 4.854645 1.803696 4.762757 2.454187 5.561838 19 H 4.347301 2.766195 5.846710 5.007120 3.318796 11 12 13 14 15 11 H 0.000000 12 H 4.727649 0.000000 13 O 5.968102 3.651856 0.000000 14 S 6.008564 2.419096 1.682707 0.000000 15 O 7.186563 3.074337 2.577202 1.463433 0.000000 16 C 5.389308 3.943897 1.432545 2.701692 3.442522 17 C 4.664738 1.105424 2.731512 1.843066 2.608820 18 H 5.924420 5.012018 1.995958 3.576770 4.284883 19 H 5.211566 1.754398 3.207546 2.443574 2.625453 16 17 18 19 16 C 0.000000 17 C 2.865446 0.000000 18 H 1.108701 3.952171 0.000000 19 H 3.078718 1.111616 4.180016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137404 0.6916133 0.5691604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610811101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787842545823E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030419 0.000028894 0.000185345 2 6 0.000016229 -0.000007605 0.000113427 3 6 -0.000009670 -0.000015367 -0.000053906 4 6 -0.000001964 -0.000021568 -0.000123547 5 6 -0.000062548 0.000019085 -0.000077515 6 6 -0.000030724 0.000032971 0.000087863 7 1 0.000005087 0.000001025 -0.000015502 8 1 0.000013079 -0.000002339 0.000029660 9 1 0.000005450 -0.000005207 0.000015904 10 1 -0.000008796 0.000006893 -0.000013170 11 1 -0.000001209 0.000005257 0.000012046 12 1 -0.000005166 0.000035607 -0.000028672 13 8 -0.000009775 -0.000106573 -0.000217323 14 16 0.000348480 0.000007547 0.000183641 15 8 -0.000259870 0.000189207 0.000308455 16 6 0.000024670 -0.000029785 -0.000135690 17 6 0.000016597 -0.000106220 -0.000201147 18 1 0.000002000 -0.000004309 -0.000013773 19 1 -0.000011451 -0.000027515 -0.000056097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348480 RMS 0.000100967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061146457 at pt 143 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.72101 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.223700 0.322880 -0.173114 2 6 0 -2.160229 1.206975 0.022262 3 6 0 -0.866889 0.714705 0.234561 4 6 0 -0.634572 -0.675212 0.248581 5 6 0 -1.707826 -1.556584 0.040113 6 6 0 -2.995029 -1.057688 -0.167800 7 1 0 0.713542 1.639326 1.420453 8 1 0 -4.229039 0.707873 -0.334332 9 1 0 -2.338162 2.281672 0.005686 10 1 0 -1.538574 -2.631629 0.045836 11 1 0 -3.824298 -1.746052 -0.326185 12 1 0 0.837424 -2.263509 0.254485 13 8 0 1.325204 1.264041 -0.537064 14 16 0 2.009377 -0.270425 -0.454120 15 8 0 3.163110 -0.250320 0.446345 16 6 0 0.303404 1.643670 0.392546 17 6 0 0.731760 -1.191453 0.502802 18 1 0 0.079289 2.688654 0.097593 19 1 0 0.975582 -1.128641 1.585735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396698 0.000000 3 C 2.423692 1.400046 0.000000 4 C 2.806706 2.433409 1.409268 0.000000 5 C 2.423989 2.800401 2.429761 1.404332 0.000000 6 C 1.399388 2.421097 2.798616 2.427224 1.396072 7 H 4.446837 3.224969 2.181520 2.923660 4.240543 8 H 1.088539 2.157831 3.409947 3.895241 3.409471 9 H 2.157084 1.089453 2.161577 3.421166 3.889822 10 H 3.408330 3.888688 3.418293 2.164692 1.088302 11 H 2.159775 3.407478 3.887933 3.413415 2.156276 12 H 4.833733 4.591743 3.431448 2.165524 2.650282 13 O 4.659482 3.530488 2.387980 2.866821 4.181905 14 S 5.274094 4.449187 3.117318 2.765522 3.964350 15 O 6.442331 5.535476 4.149339 3.826491 5.059384 16 C 3.808533 2.529289 1.502505 2.505542 3.796167 17 C 4.289025 3.787741 2.502213 1.482564 2.509777 18 H 4.071843 2.686352 2.193283 3.442091 4.606423 19 H 4.778539 4.211040 2.935693 2.141536 3.126142 6 7 8 9 10 6 C 0.000000 7 H 4.852828 0.000000 8 H 2.160491 5.326911 0.000000 9 H 3.407770 3.424481 2.483519 0.000000 10 H 2.155039 5.020225 4.305277 4.978100 0.000000 11 H 1.089320 5.924823 2.487092 4.305960 2.479351 12 H 4.039805 4.075162 5.902954 5.550217 2.413382 13 O 4.918455 2.084908 5.585700 3.840626 4.870035 14 S 5.074037 2.973274 6.315794 5.062185 4.291061 15 O 6.241129 3.243459 7.494762 6.071998 5.285535 16 C 4.300115 1.106718 4.684774 2.744919 4.668113 17 C 3.789005 2.975857 5.377524 4.661989 2.727149 18 H 4.853549 1.803698 4.761485 2.453192 5.561077 19 H 4.341160 2.785251 5.843588 5.010757 3.309267 11 12 13 14 15 11 H 0.000000 12 H 4.726160 0.000000 13 O 5.968459 3.648024 0.000000 14 S 6.018772 2.418260 1.682128 0.000000 15 O 7.187342 3.081973 2.576485 1.463674 0.000000 16 C 5.389315 3.945920 1.432608 2.700175 3.430453 17 C 4.663954 1.105500 2.731839 1.842905 2.607754 18 H 5.923191 5.012315 1.996151 3.575720 4.274242 19 H 5.203411 1.754777 3.217676 2.442596 2.618193 16 17 18 19 16 C 0.000000 17 C 2.869420 0.000000 18 H 1.108700 3.955394 0.000000 19 H 3.092124 1.111818 4.194002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163792 0.6910541 0.5687987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636164320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788318219209E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022405 0.000023261 0.000158064 2 6 0.000018171 -0.000009562 0.000095312 3 6 -0.000011400 -0.000012225 -0.000048036 4 6 -0.000000917 -0.000018733 -0.000104794 5 6 -0.000056224 0.000018536 -0.000064464 6 6 -0.000021223 0.000027154 0.000077351 7 1 0.000003936 0.000001174 -0.000013503 8 1 0.000013963 -0.000003080 0.000025545 9 1 0.000005429 -0.000005276 0.000013364 10 1 -0.000008078 0.000006715 -0.000011001 11 1 0.000000068 0.000004586 0.000010704 12 1 -0.000004653 0.000038797 -0.000023376 13 8 -0.000002270 -0.000090955 -0.000180857 14 16 0.000303304 0.000007892 0.000177528 15 8 -0.000246644 0.000158224 0.000245536 16 6 0.000019893 -0.000025130 -0.000116929 17 6 0.000018551 -0.000093462 -0.000171965 18 1 0.000001693 -0.000004035 -0.000012050 19 1 -0.000011196 -0.000023880 -0.000056429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303304 RMS 0.000087472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073285015 at pt 286 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.99026 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225853 0.324952 -0.161630 2 6 0 -2.160201 1.207328 0.028946 3 6 0 -0.865781 0.713381 0.231313 4 6 0 -0.634603 -0.676664 0.240633 5 6 0 -1.710189 -1.556291 0.035738 6 6 0 -2.998264 -1.055825 -0.162332 7 1 0 0.717746 1.640643 1.411091 8 1 0 -4.231951 0.711313 -0.314552 9 1 0 -2.337195 2.282243 0.016618 10 1 0 -1.541928 -2.631517 0.037020 11 1 0 -3.829095 -1.743024 -0.317504 12 1 0 0.834675 -2.266766 0.228250 13 8 0 1.324472 1.259956 -0.547104 14 16 0 2.015522 -0.270132 -0.452207 15 8 0 3.156321 -0.241698 0.464748 16 6 0 0.305123 1.642371 0.384136 17 6 0 0.731206 -1.197430 0.489233 18 1 0 0.080386 2.686624 0.087068 19 1 0 0.972825 -1.147977 1.573557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396611 0.000000 3 C 2.423886 1.400164 0.000000 4 C 2.807067 2.433451 1.409168 0.000000 5 C 2.423895 2.800027 2.429545 1.404497 0.000000 6 C 1.399408 2.420909 2.798666 2.427558 1.396006 7 H 4.444825 3.221904 2.181570 2.927239 4.243449 8 H 1.088528 2.157817 3.410143 3.895590 3.409401 9 H 2.156960 1.089459 2.161592 3.421130 3.889454 10 H 3.408192 3.888323 3.418079 2.164751 1.088312 11 H 2.159796 3.407318 3.887976 3.413711 2.156250 12 H 4.832897 4.591114 3.431157 2.165030 2.649182 13 O 4.661361 3.532357 2.387862 2.865136 4.180924 14 S 5.283046 4.455453 3.120322 2.769199 3.971552 15 O 6.437824 5.527657 4.140528 3.822372 5.059162 16 C 3.808050 2.528486 1.502462 2.506312 3.796618 17 C 4.289474 3.788794 2.503615 1.482712 2.508954 18 H 4.070696 2.685502 2.193109 3.441874 4.605554 19 H 4.775907 4.212972 2.940535 2.140711 3.119322 6 7 8 9 10 6 C 0.000000 7 H 4.853383 0.000000 8 H 2.160540 5.323627 0.000000 9 H 3.407600 3.418899 2.483465 0.000000 10 H 2.154869 5.024494 4.305153 4.977741 0.000000 11 H 1.089312 5.925454 2.487181 4.305831 2.479162 12 H 4.038607 4.084192 5.902058 5.549687 2.412022 13 O 4.919038 2.085082 5.588285 3.843261 4.868368 14 S 5.083246 2.967687 6.325592 5.067599 4.297782 15 O 6.239787 3.222642 7.490133 6.062162 5.288451 16 C 4.300146 1.106751 4.684023 2.743419 4.668854 17 C 3.788605 2.984068 5.377946 4.663322 2.725479 18 H 4.852444 1.803703 4.760189 2.452179 5.560308 19 H 4.334898 2.804971 5.840514 5.014649 3.299365 11 12 13 14 15 11 H 0.000000 12 H 4.724712 0.000000 13 O 5.969075 3.644015 0.000000 14 S 6.028856 2.417430 1.681584 0.000000 15 O 7.187623 3.089801 2.575748 1.463911 0.000000 16 C 5.389337 3.947921 1.432663 2.698630 3.418413 17 C 4.663137 1.105575 2.732162 1.842732 2.606761 18 H 5.921951 5.012480 1.996323 3.574630 4.263694 19 H 5.195058 1.755171 3.227848 2.441629 2.611217 16 17 18 19 16 C 0.000000 17 C 2.873511 0.000000 18 H 1.108702 3.958685 0.000000 19 H 3.105897 1.112018 4.208357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186926 0.6905401 0.5684716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668210071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_IRCexodielsalderPM6.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788718588743E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015187 0.000018094 0.000131346 2 6 0.000019478 -0.000011242 0.000078043 3 6 -0.000013327 -0.000009125 -0.000041796 4 6 0.000000037 -0.000016077 -0.000086306 5 6 -0.000050047 0.000018013 -0.000052187 6 6 -0.000012264 0.000021615 0.000066494 7 1 0.000002880 0.000001228 -0.000011570 8 1 0.000014723 -0.000003748 0.000021541 9 1 0.000005338 -0.000005302 0.000010938 10 1 -0.000007353 0.000006515 -0.000008959 11 1 0.000001302 0.000003958 0.000009296 12 1 -0.000004157 0.000042043 -0.000017907 13 8 0.000003806 -0.000076156 -0.000146430 14 16 0.000259879 0.000007518 0.000170682 15 8 -0.000231333 0.000128364 0.000184768 16 6 0.000015351 -0.000020854 -0.000098229 17 6 0.000020415 -0.000080920 -0.000142626 18 1 0.000001424 -0.000003791 -0.000010266 19 1 -0.000010964 -0.000020134 -0.000056832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259879 RMS 0.000074661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089872587 at pt 380 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 14.25952 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.25952 2 -0.07510 -13.99026 3 -0.07506 -13.72101 4 -0.07500 -13.45175 5 -0.07494 -13.18250 6 -0.07487 -12.91325 7 -0.07479 -12.64399 8 -0.07470 -12.37474 9 -0.07460 -12.10548 10 -0.07450 -11.83623 11 -0.07439 -11.56698 12 -0.07427 -11.29773 13 -0.07414 -11.02848 14 -0.07400 -10.75923 15 -0.07385 -10.48998 16 -0.07370 -10.22074 17 -0.07354 -9.95151 18 -0.07336 -9.68228 19 -0.07318 -9.41306 20 -0.07299 -9.14385 21 -0.07279 -8.87465 22 -0.07257 -8.60546 23 -0.07234 -8.33628 24 -0.07210 -8.06711 25 -0.07184 -7.79796 26 -0.07156 -7.52884 27 -0.07126 -7.25977 28 -0.07093 -6.99078 29 -0.07056 -6.72188 30 -0.07015 -6.45307 31 -0.06968 -6.18427 32 -0.06912 -5.91543 33 -0.06846 -5.64654 34 -0.06768 -5.37764 35 -0.06675 -5.10884 36 -0.06564 -4.84030 37 -0.06427 -4.57207 38 -0.06254 -4.30387 39 -0.06031 -4.03572 40 -0.05742 -3.76767 41 -0.05368 -3.49922 42 -0.04899 -3.23032 43 -0.04347 -2.96121 44 -0.03735 -2.69202 45 -0.03091 -2.42280 46 -0.02447 -2.15357 47 -0.01835 -1.88433 48 -0.01287 -1.61510 49 -0.00829 -1.34587 50 -0.00479 -1.07666 51 -0.00238 -0.80746 52 -0.00092 -0.53828 53 -0.00020 -0.26917 54 0.00000 0.00000 55 -0.00015 0.26917 56 -0.00050 0.53833 57 -0.00098 0.80752 58 -0.00151 1.07673 59 -0.00207 1.34594 60 -0.00262 1.61516 61 -0.00315 1.88438 62 -0.00365 2.15360 63 -0.00411 2.42283 64 -0.00454 2.69206 65 -0.00494 2.96129 66 -0.00531 3.23052 67 -0.00564 3.49976 68 -0.00595 3.76900 69 -0.00623 4.03825 70 -0.00649 4.30749 71 -0.00673 4.57674 72 -0.00695 4.84599 73 -0.00716 5.11524 74 -0.00734 5.38449 75 -0.00752 5.65374 76 -0.00768 5.92299 77 -0.00784 6.19225 78 -0.00798 6.46150 79 -0.00811 6.73076 80 -0.00823 7.00001 81 -0.00835 7.26926 82 -0.00846 7.53851 83 -0.00856 7.80776 84 -0.00865 8.07701 85 -0.00874 8.34625 86 -0.00882 8.61549 87 -0.00890 8.88472 88 -0.00897 9.15396 89 -0.00904 9.42319 90 -0.00910 9.69242 91 -0.00917 9.96165 92 -0.00922 10.23088 93 -0.00928 10.50011 94 -0.00933 10.76935 95 -0.00938 11.03858 96 -0.00943 11.30782 97 -0.00948 11.57705 98 -0.00952 11.84628 99 -0.00956 12.11551 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225853 0.324952 -0.161630 2 6 0 -2.160201 1.207328 0.028946 3 6 0 -0.865781 0.713381 0.231313 4 6 0 -0.634603 -0.676664 0.240633 5 6 0 -1.710189 -1.556291 0.035738 6 6 0 -2.998264 -1.055825 -0.162332 7 1 0 0.717746 1.640643 1.411091 8 1 0 -4.231951 0.711313 -0.314552 9 1 0 -2.337195 2.282243 0.016618 10 1 0 -1.541928 -2.631517 0.037020 11 1 0 -3.829095 -1.743024 -0.317504 12 1 0 0.834675 -2.266766 0.228250 13 8 0 1.324472 1.259956 -0.547104 14 16 0 2.015522 -0.270132 -0.452207 15 8 0 3.156321 -0.241698 0.464748 16 6 0 0.305123 1.642371 0.384136 17 6 0 0.731206 -1.197430 0.489233 18 1 0 0.080386 2.686624 0.087068 19 1 0 0.972825 -1.147977 1.573557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396611 0.000000 3 C 2.423886 1.400164 0.000000 4 C 2.807067 2.433451 1.409168 0.000000 5 C 2.423895 2.800027 2.429545 1.404497 0.000000 6 C 1.399408 2.420909 2.798666 2.427558 1.396006 7 H 4.444825 3.221904 2.181570 2.927239 4.243449 8 H 1.088528 2.157817 3.410143 3.895590 3.409401 9 H 2.156960 1.089459 2.161592 3.421130 3.889454 10 H 3.408192 3.888323 3.418079 2.164751 1.088312 11 H 2.159796 3.407318 3.887976 3.413711 2.156250 12 H 4.832897 4.591114 3.431157 2.165030 2.649182 13 O 4.661361 3.532357 2.387862 2.865136 4.180924 14 S 5.283046 4.455453 3.120322 2.769199 3.971552 15 O 6.437824 5.527657 4.140528 3.822372 5.059162 16 C 3.808050 2.528486 1.502462 2.506312 3.796618 17 C 4.289474 3.788794 2.503615 1.482712 2.508954 18 H 4.070696 2.685502 2.193109 3.441874 4.605554 19 H 4.775907 4.212972 2.940535 2.140711 3.119322 6 7 8 9 10 6 C 0.000000 7 H 4.853383 0.000000 8 H 2.160540 5.323627 0.000000 9 H 3.407600 3.418899 2.483465 0.000000 10 H 2.154869 5.024494 4.305153 4.977741 0.000000 11 H 1.089312 5.925454 2.487181 4.305831 2.479162 12 H 4.038607 4.084192 5.902058 5.549687 2.412022 13 O 4.919038 2.085082 5.588285 3.843261 4.868368 14 S 5.083246 2.967687 6.325592 5.067599 4.297782 15 O 6.239787 3.222642 7.490133 6.062162 5.288451 16 C 4.300146 1.106751 4.684023 2.743419 4.668854 17 C 3.788605 2.984068 5.377946 4.663322 2.725479 18 H 4.852444 1.803703 4.760189 2.452179 5.560308 19 H 4.334898 2.804971 5.840514 5.014649 3.299365 11 12 13 14 15 11 H 0.000000 12 H 4.724712 0.000000 13 O 5.969075 3.644015 0.000000 14 S 6.028856 2.417430 1.681584 0.000000 15 O 7.187623 3.089801 2.575748 1.463911 0.000000 16 C 5.389337 3.947921 1.432663 2.698630 3.418413 17 C 4.663137 1.105575 2.732162 1.842732 2.606761 18 H 5.921951 5.012480 1.996323 3.574630 4.263694 19 H 5.195058 1.755171 3.227848 2.441629 2.611217 16 17 18 19 16 C 0.000000 17 C 2.873511 0.000000 18 H 1.108702 3.958685 0.000000 19 H 3.105897 1.112018 4.208357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186926 0.6905401 0.5684716 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.02880 0.30164 -0.21274 -0.33314 0.10970 2 1PX 0.01765 0.11454 -0.04879 -0.04826 -0.04807 3 1PY -0.00432 -0.03870 0.04144 -0.02003 -0.15581 4 1PZ 0.00245 0.01719 -0.00750 -0.00752 -0.01235 5 2 C 1S 0.04815 0.32925 -0.11852 -0.29847 -0.26225 6 1PX 0.02384 0.04086 0.06018 0.06627 -0.14619 7 1PY -0.01831 -0.11655 0.06892 0.03517 -0.03610 8 1PZ 0.00206 0.00356 0.00685 0.01321 -0.02761 9 3 C 1S 0.13836 0.38673 0.06260 -0.00691 -0.39686 10 1PX 0.04660 -0.05872 0.14957 0.11664 -0.00009 11 1PY -0.02644 -0.06623 0.07162 -0.16305 -0.10424 12 1PZ -0.00126 -0.01546 0.00448 0.02395 -0.01488 13 4 C 1S 0.16179 0.36636 -0.05406 0.40521 -0.03685 14 1PX 0.04760 -0.09597 0.09321 0.10713 -0.06891 15 1PY 0.02417 0.05704 0.05538 -0.10274 -0.17202 16 1PZ 0.00142 -0.01474 0.00953 0.02032 -0.02316 17 5 C 1S 0.06072 0.31984 -0.18965 0.18543 0.29809 18 1PX 0.02466 -0.00466 0.04357 0.16766 -0.10223 19 1PY 0.02584 0.12446 -0.04971 0.00394 0.00083 20 1PZ 0.00383 0.00282 0.00423 0.02922 -0.01818 21 6 C 1S 0.03082 0.30219 -0.22920 -0.15383 0.35749 22 1PX 0.01736 0.09431 -0.04622 0.06416 0.04712 23 1PY 0.00840 0.07323 -0.04411 -0.11119 -0.02610 24 1PZ 0.00293 0.01751 -0.00911 0.00792 0.00682 25 7 H 1S 0.06925 0.06543 0.13099 -0.02713 -0.11041 26 8 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04511 27 9 H 1S 0.01416 0.09823 -0.02468 -0.12508 -0.12707 28 10 H 1S 0.02073 0.09268 -0.06097 0.09866 0.12770 29 11 H 1S 0.00656 0.08522 -0.07513 -0.05973 0.15281 30 12 H 1S 0.08054 0.03124 -0.01729 0.19317 0.00580 31 13 O 1S 0.31776 0.08616 0.59063 -0.22814 0.42037 32 1PX 0.00186 -0.07739 -0.14041 0.01635 0.07707 33 1PY -0.12054 0.02032 -0.01121 -0.02667 -0.08516 34 1PZ 0.09190 0.03500 0.13940 -0.03792 -0.01129 35 14 S 1S 0.57436 -0.15512 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1 C 1S 1.10544 2 1PX 1.05416 3 1PY 0.98838 4 1PZ 1.01909 5 2 C 1S 1.10614 6 1PX 0.97079 7 1PY 1.06288 8 1PZ 0.98362 9 3 C 1S 1.10299 10 1PX 0.97870 11 1PY 0.98170 12 1PZ 1.03895 13 4 C 1S 1.08015 14 1PX 0.91837 15 1PY 0.94807 16 1PZ 0.96041 17 5 C 1S 1.10869 18 1PX 0.98624 19 1PY 1.07083 20 1PZ 1.04092 21 6 C 1S 1.10538 22 1PX 1.02018 23 1PY 1.00730 24 1PZ 0.97798 25 7 H 1S 0.86360 26 8 H 1S 0.84898 27 9 H 1S 0.85089 28 10 H 1S 0.84607 29 11 H 1S 0.85399 30 12 H 1S 0.81069 31 13 O 1S 1.86895 32 1PX 1.57545 33 1PY 1.51708 34 1PZ 1.60066 35 14 S 1S 1.84000 36 1PX 0.75967 37 1PY 0.76527 38 1PZ 1.05828 39 1D 0 0.08065 40 1D+1 0.07201 41 1D-1 0.03073 42 1D+2 0.06387 43 1D-2 0.10893 44 15 O 1S 1.88471 45 1PX 1.46104 46 1PY 1.69748 47 1PZ 1.65639 48 16 C 1S 1.09755 49 1PX 0.88130 50 1PY 1.04553 51 1PZ 0.99365 52 17 C 1S 1.13508 53 1PX 1.09194 54 1PY 1.18132 55 1PZ 1.20306 56 18 H 1S 0.84572 57 19 H 1S 0.79209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167081 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.562139 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779399 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.699626 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.018034 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845718 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.000000 14 S 0.000000 15 O 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.792089 Mulliken charges: 1 1 C -0.167081 2 C -0.123440 3 C -0.102339 4 C 0.092992 5 C -0.206679 6 C -0.110840 7 H 0.136403 8 H 0.151021 9 H 0.149115 10 H 0.153931 11 H 0.146014 12 H 0.189310 13 O -0.562139 14 S 1.220601 15 O -0.699626 16 C -0.018034 17 C -0.611403 18 H 0.154282 19 H 0.207911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016060 2 C 0.025675 3 C -0.102339 4 C 0.092992 5 C -0.052747 6 C 0.035174 13 O -0.562139 14 S 1.220601 15 O -0.699626 16 C 0.272652 17 C -0.214182 APT charges: 1 1 C -0.167081 2 C -0.123440 3 C -0.102339 4 C 0.092992 5 C -0.206679 6 C -0.110840 7 H 0.136403 8 H 0.151021 9 H 0.149115 10 H 0.153931 11 H 0.146014 12 H 0.189310 13 O -0.562139 14 S 1.220601 15 O -0.699626 16 C -0.018034 17 C -0.611403 18 H 0.154282 19 H 0.207911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016060 2 C 0.025675 3 C -0.102339 4 C 0.092992 5 C -0.052747 6 C 0.035174 13 O -0.562139 14 S 1.220601 15 O -0.699626 16 C 0.272652 17 C -0.214182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0448 Y= -0.9986 Z= -0.6144 Tot= 4.2114 N-N= 3.410668210071D+02 E-N=-6.103379033703D+02 KE=-3.436847824176D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159763 -0.937889 2 O -1.112290 -1.079600 3 O -1.071539 -0.938534 4 O -1.004082 -0.990075 5 O -0.982658 -0.936466 6 O -0.916753 -0.876760 7 O -0.870832 -0.846038 8 O -0.806705 -0.727204 9 O -0.787762 -0.760772 10 O -0.716874 -0.689342 11 O -0.653528 -0.585866 12 O -0.621492 -0.559807 13 O -0.610645 -0.550952 14 O -0.586607 -0.584588 15 O -0.563174 -0.500559 16 O -0.544524 -0.497314 17 O -0.535537 -0.492242 18 O -0.527468 -0.491702 19 O -0.518536 -0.446849 20 O -0.494398 -0.437371 21 O -0.476432 -0.434498 22 O -0.468015 -0.421083 23 O -0.456266 -0.359997 24 O -0.448990 -0.416122 25 O -0.406938 -0.292091 26 O -0.399257 -0.282683 27 O -0.366313 -0.388644 28 O -0.359071 -0.383916 29 O -0.326054 -0.275276 30 V -0.005191 -0.252436 31 V -0.002213 -0.275477 32 V 0.010355 -0.147051 33 V 0.030732 -0.157998 34 V 0.044784 -0.116275 35 V 0.083328 -0.234827 36 V 0.112772 -0.148425 37 V 0.123380 -0.197968 38 V 0.133295 -0.196823 39 V 0.156987 -0.230158 40 V 0.164074 -0.217075 41 V 0.168724 -0.170915 42 V 0.173511 -0.205781 43 V 0.175712 -0.223079 44 V 0.183136 -0.228177 45 V 0.190265 -0.240748 46 V 0.195215 -0.245290 47 V 0.199052 -0.258033 48 V 0.204285 -0.250296 49 V 0.207757 -0.123944 50 V 0.209970 -0.213503 51 V 0.213682 -0.148754 52 V 0.215014 -0.226657 53 V 0.217787 -0.228647 54 V 0.221411 -0.192291 55 V 0.230004 -0.123154 56 V 0.234148 -0.106423 57 V 0.266202 -0.030337 Total kinetic energy from orbitals=-3.436847824176D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.392 -5.618 95.100 11.356 -2.421 30.590 This type of calculation cannot be archived. Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 16:30:19 2018.