Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2860. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangem ent\EX3IRCEXOJMOL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71845 -1.13989 -0.451 C 1.56527 -1.55533 0.12481 C 0.58449 -0.60622 0.64646 C 0.88549 0.81562 0.5137 C 2.1306 1.19722 -0.14351 C 3.01056 0.27123 -0.59295 H -1.24732 -0.46811 1.7892 H 3.4574 -1.84941 -0.82381 H 1.33647 -2.61442 0.2364 C -0.63179 -1.04388 1.10583 C -0.04263 1.76604 0.85078 H 2.32822 2.26468 -0.24825 H 3.9476 0.55238 -1.06828 H 0.06701 2.80547 0.56416 S -1.98381 -0.16864 -0.60368 O -1.45937 1.1865 -0.55415 O -3.25486 -0.65141 -0.16759 H -0.86712 1.59326 1.53286 H -0.89009 -2.09501 1.1257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718454 -1.139889 -0.451003 2 6 0 1.565267 -1.555329 0.124812 3 6 0 0.584485 -0.606219 0.646462 4 6 0 0.885487 0.815617 0.513701 5 6 0 2.130603 1.197220 -0.143513 6 6 0 3.010559 0.271230 -0.592945 7 1 0 -1.247317 -0.468111 1.789203 8 1 0 3.457403 -1.849414 -0.823807 9 1 0 1.336469 -2.614421 0.236402 10 6 0 -0.631793 -1.043877 1.105831 11 6 0 -0.042625 1.766041 0.850776 12 1 0 2.328222 2.264680 -0.248246 13 1 0 3.947598 0.552375 -1.068279 14 1 0 0.067007 2.805465 0.564157 15 16 0 -1.983809 -0.168642 -0.603675 16 8 0 -1.459373 1.186495 -0.554146 17 8 0 -3.254858 -0.651409 -0.167593 18 1 0 -0.867115 1.593262 1.532857 19 1 0 -0.890091 -2.095009 1.125703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354250 0.000000 3 C 2.458263 1.461117 0.000000 4 C 2.848583 2.496942 1.459399 0.000000 5 C 2.429444 2.822787 2.503384 1.458720 0.000000 6 C 1.448009 2.437286 2.862146 2.457021 1.354167 7 H 4.604036 3.444252 2.163430 2.797091 4.233091 8 H 1.090162 2.136947 3.458451 3.937775 3.391928 9 H 2.134632 1.089255 2.183233 3.470654 3.911980 10 C 3.695552 2.459889 1.371822 2.471937 3.770173 11 C 4.214572 3.760830 2.462241 1.370517 2.456642 12 H 3.432853 3.913278 3.476087 2.182162 1.090639 13 H 2.180730 3.397261 3.948823 3.456657 2.138338 14 H 4.860714 4.631882 3.451687 2.152197 2.710291 15 S 4.803947 3.879373 2.889715 3.232670 4.359554 16 O 4.782984 4.138482 2.971976 2.603117 3.613400 17 O 5.999949 4.912858 3.924956 4.445085 5.693962 18 H 4.925659 4.220509 2.780388 2.171411 3.457366 19 H 4.052142 2.705886 2.149545 3.463953 4.644811 6 7 8 9 10 6 C 0.000000 7 H 4.934649 0.000000 8 H 2.179472 5.556097 0.000000 9 H 3.437641 3.700512 2.491514 0.000000 10 C 4.228720 1.085068 4.592811 2.663939 0.000000 11 C 3.693335 2.706171 5.303389 4.633336 2.882327 12 H 2.135004 4.940023 4.304891 5.002408 4.641310 13 H 1.087670 6.016123 2.463463 4.306830 5.314659 14 H 4.052867 3.734232 5.923608 5.576210 3.949578 15 S 5.013713 2.521501 5.699144 4.208540 2.348701 16 O 4.562840 2.876452 5.784820 4.784210 2.900857 17 O 6.347254 2.809425 6.849838 5.009682 2.942127 18 H 4.615534 2.111759 6.008938 4.923533 2.681833 19 H 4.875234 1.792942 4.770913 2.453205 1.082585 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591039 2.495360 0.000000 14 H 1.083777 2.462832 4.774961 0.000000 15 S 3.102680 4.963970 5.993105 3.796708 0.000000 16 O 2.077704 3.949928 5.468252 2.490281 1.453920 17 O 4.147238 6.299275 7.357697 4.849765 1.427865 18 H 1.083915 3.719316 5.570531 1.811187 2.985981 19 H 3.962511 5.590363 5.935102 5.024541 2.810313 16 17 18 19 16 O 0.000000 17 O 2.598284 0.000000 18 H 2.207218 3.692072 0.000000 19 H 3.730180 3.057567 3.710747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112857 0.6908986 0.5919664 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137133564848 -2.154078031889 -0.852272155110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.957925954844 -2.939145856535 0.235860498098 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 1.104516578780 -1.145587886552 1.221636135318 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 1.673327924231 1.541292759326 0.970754204189 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.026256167905 2.262417920813 -0.271200266509 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 5.689132016894 0.512550419023 -1.120503661864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.357087530893 -0.884601589791 3.381103666137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.533544801017 -3.494885966325 -1.556769616354 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.525560395092 -4.940539686065 0.446735037266 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.193915742674 -1.972641646418 2.089717739255 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.080549576414 3.337333829447 1.607733640432 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.399701956559 4.279624978623 -0.469116953584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.459879102727 1.043837472653 -2.018754743513 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.126624878986 5.301560525396 1.066102225950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.748855709954 -0.318687194502 -1.140780423270 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.757815295728 2.242150608038 -1.047184177634 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -6.150790221432 -1.230984610497 -0.316704871789 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.638609875717 3.010828837934 2.896679930877 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.682028223346 -3.958993255931 2.127270376968 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 337.3179287834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372776501723E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01846 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84892 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51313 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01846 -0.99245 1 1 C 1S 0.00816 0.29042 -0.16786 0.37549 -0.14897 2 1PX -0.00532 -0.08266 0.03731 -0.01592 0.09563 3 1PY 0.00230 0.06406 -0.03370 0.06208 0.10129 4 1PZ 0.00230 0.04143 -0.01939 0.00850 -0.04710 5 2 C 1S 0.02046 0.31356 -0.15225 0.15297 -0.36896 6 1PX -0.01011 0.00936 -0.02581 0.16207 0.04613 7 1PY 0.00879 0.11234 -0.04608 0.01497 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07970 -0.02223 9 3 C 1S 0.06755 0.38698 -0.10592 -0.27097 -0.31974 10 1PX -0.02937 0.04239 -0.05034 0.15112 0.04397 11 1PY 0.00788 0.04433 0.00590 -0.07189 0.19087 12 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00617 13 4 C 1S 0.04706 0.38666 -0.09371 -0.29612 0.27754 14 1PX -0.02076 0.01401 -0.05370 0.17129 0.05058 15 1PY -0.01161 -0.05884 0.02784 -0.02851 0.20611 16 1PZ 0.00198 -0.02345 0.01597 -0.07351 -0.03553 17 5 C 1S 0.01236 0.31334 -0.14631 0.12583 0.39190 18 1PX -0.00715 -0.03506 -0.00819 0.14044 -0.02512 19 1PY -0.00487 -0.10196 0.05333 -0.09075 0.00510 20 1PZ 0.00259 0.01689 0.00183 -0.06989 0.01301 21 6 C 1S 0.00693 0.28450 -0.16335 0.35602 0.19445 22 1PX -0.00476 -0.10054 0.04686 -0.03780 -0.05230 23 1PY -0.00079 -0.01980 0.01451 -0.06047 0.13278 24 1PZ 0.00206 0.05062 -0.02433 0.01932 0.02717 25 7 H 1S 0.05524 0.06383 -0.00558 -0.13609 -0.09486 26 8 H 1S 0.00148 0.08377 -0.05253 0.14489 -0.06087 27 9 H 1S 0.00778 0.09561 -0.04688 0.04016 -0.16973 28 10 C 1S 0.09256 0.17714 -0.02932 -0.29960 -0.30790 29 1PX -0.01509 0.09348 -0.01911 -0.07321 -0.10419 30 1PY 0.02791 0.04496 0.00932 -0.06392 0.01434 31 1PZ -0.02724 -0.03526 0.00457 0.01838 0.03989 32 11 C 1S 0.03904 0.20250 0.00426 -0.35187 0.29792 33 1PX -0.00704 0.05692 -0.03667 -0.04902 0.08987 34 1PY -0.02377 -0.08029 0.00041 0.08843 -0.01657 35 1PZ -0.00396 -0.02785 -0.00590 0.00470 -0.03658 36 12 H 1S 0.00349 0.09744 -0.04399 0.02718 0.18067 37 13 H 1S 0.00116 0.08087 -0.05036 0.13530 0.07823 38 14 H 1S 0.00919 0.06775 0.00093 -0.12341 0.14052 39 15 S 1S 0.62414 -0.03489 0.04118 0.03671 -0.00783 40 1PX -0.15323 0.15555 0.28715 -0.00749 -0.03912 41 1PY 0.12470 0.09531 0.32017 0.08978 0.01915 42 1PZ 0.11725 -0.01003 -0.05773 -0.04706 -0.01500 43 1D 0 -0.05505 0.00334 -0.01127 -0.01132 -0.00328 44 1D+1 -0.02965 0.01632 0.02715 -0.00321 -0.00485 45 1D-1 -0.01116 0.00664 0.01360 0.00006 0.00207 46 1D+2 0.00544 -0.02478 -0.07264 -0.01775 0.00298 47 1D-2 0.07479 -0.00618 0.00816 0.01074 0.00621 48 16 O 1S 0.40302 0.17210 0.59209 0.15142 0.03338 49 1PX -0.10519 0.01918 -0.04831 -0.06493 0.01664 50 1PY -0.21448 -0.04571 -0.17580 -0.05218 0.01445 51 1PZ 0.01638 0.01604 -0.00719 -0.04663 0.01549 52 17 O 1S 0.47648 -0.24400 -0.49705 -0.03436 0.04957 53 1PX 0.23621 -0.07413 -0.13660 -0.01028 0.00387 54 1PY 0.11710 -0.02571 -0.02516 0.01213 0.00987 55 1PZ -0.06828 0.03242 0.05102 -0.00948 -0.00914 56 18 H 1S 0.03051 0.07831 0.01720 -0.15472 0.09025 57 19 H 1S 0.03377 0.05444 -0.01882 -0.10072 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.84892 -0.77590 -0.74767 -0.71677 1 1 C 1S 0.30812 0.26580 0.10557 0.14549 -0.19169 2 1PX -0.08563 0.18384 0.14765 0.00136 -0.05207 3 1PY -0.16064 0.08735 0.17028 -0.11662 0.12760 4 1PZ 0.04257 -0.09418 -0.07209 -0.00369 0.02520 5 2 C 1S 0.26838 -0.20908 -0.29715 -0.04877 0.12725 6 1PX 0.17802 0.11900 0.02563 0.16430 -0.19331 7 1PY -0.03354 -0.05232 0.20080 -0.04616 0.03845 8 1PZ -0.08745 -0.06517 -0.00814 -0.09065 0.09384 9 3 C 1S -0.15300 -0.16664 0.20033 -0.16262 0.13008 10 1PX 0.14893 -0.23831 0.02321 -0.05167 0.10680 11 1PY 0.04237 -0.03085 0.31803 0.09752 -0.10790 12 1PZ -0.06096 0.10571 0.00148 0.00066 -0.07646 13 4 C 1S 0.10524 -0.20152 0.22707 0.14002 -0.15575 14 1PX -0.14441 -0.18320 -0.10345 0.08948 -0.12488 15 1PY 0.13547 0.11259 -0.28261 0.08285 -0.05996 16 1PZ 0.06291 0.08341 0.06124 -0.03761 0.06832 17 5 C 1S -0.29640 -0.17199 -0.28257 0.08108 -0.10914 18 1PX -0.14324 0.15732 -0.06828 -0.15546 0.19419 19 1PY 0.05007 -0.02315 -0.18795 0.05887 -0.06540 20 1PZ 0.07049 -0.08484 0.03766 0.08285 -0.10089 21 6 C 1S -0.25345 0.30963 0.09796 -0.16786 0.18866 22 1PX 0.03503 0.12677 0.06209 -0.05792 0.07495 23 1PY -0.20857 -0.13703 -0.22855 -0.06913 0.10488 24 1PZ -0.01925 -0.06663 -0.03095 0.02956 -0.03904 25 7 H 1S -0.12882 0.21032 -0.07594 0.10793 -0.17714 26 8 H 1S 0.15550 0.17758 0.05643 0.11273 -0.16625 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02155 0.06550 28 10 C 1S -0.32729 0.32712 -0.16772 0.10094 -0.24091 29 1PX -0.03945 -0.09170 0.07842 -0.16440 0.11436 30 1PY 0.00043 0.01059 0.15466 0.00911 0.03069 31 1PZ 0.01143 0.05287 -0.03181 0.01546 -0.11703 32 11 C 1S 0.37821 0.26304 -0.15396 -0.11658 0.20955 33 1PX 0.01656 -0.09876 0.03086 0.14317 -0.11424 34 1PY 0.00054 0.04048 -0.18316 -0.06427 0.09307 35 1PZ -0.00078 0.05375 0.00332 -0.01977 0.09779 36 12 H 1S -0.12272 -0.06709 -0.24896 0.04951 -0.06184 37 13 H 1S -0.12193 0.19836 0.04971 -0.12435 0.15272 38 14 H 1S 0.17364 0.12869 -0.17566 -0.08353 0.13062 39 15 S 1S -0.03710 0.01422 0.00781 0.41377 0.31716 40 1PX -0.04400 0.04528 -0.00502 0.07480 0.00705 41 1PY 0.01868 -0.04692 0.01638 -0.03754 -0.00534 42 1PZ -0.01793 0.06681 -0.02191 0.00023 -0.04350 43 1D 0 -0.00344 0.01119 -0.00361 0.00862 -0.00013 44 1D+1 -0.00512 0.00717 -0.00103 0.00660 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 47 1D-2 0.00602 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05051 -0.04622 -0.03656 -0.41132 -0.30364 49 1PX 0.03121 0.04679 -0.00919 -0.08618 -0.05600 50 1PY 0.03598 0.02006 -0.03581 -0.24652 -0.16223 51 1PZ 0.03218 0.06665 -0.02037 -0.03954 0.01662 52 17 O 1S 0.06764 -0.04549 0.00996 -0.41200 -0.29658 53 1PX -0.00663 0.01564 -0.00526 0.19161 0.15656 54 1PY 0.00847 -0.01254 0.00731 0.05158 0.06855 55 1PZ -0.00958 0.02529 -0.01154 -0.04629 -0.07752 56 18 H 1S 0.16102 0.18875 -0.07482 -0.11677 0.17099 57 19 H 1S -0.14470 0.15785 -0.17707 0.06745 -0.15039 11 12 13 14 15 O O O O O Eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56140 -0.54489 1 1 C 1S 0.03272 -0.03113 0.18268 0.00429 -0.02845 2 1PX 0.27511 -0.12701 0.10990 0.00956 0.16947 3 1PY -0.18988 -0.27657 -0.12773 0.00337 -0.10033 4 1PZ -0.14155 0.06508 -0.05642 -0.09736 -0.02911 5 2 C 1S 0.00749 0.07971 -0.17719 -0.00427 0.00150 6 1PX -0.12530 0.20472 0.06603 -0.09699 -0.06606 7 1PY -0.25006 -0.18306 0.20865 0.02381 -0.07542 8 1PZ 0.05742 -0.09874 -0.03375 -0.08264 0.11062 9 3 C 1S 0.10299 -0.02734 0.21071 0.00371 0.03522 10 1PX -0.15029 -0.07582 -0.14926 -0.06070 0.17289 11 1PY -0.07301 0.27017 -0.03598 -0.01855 0.08682 12 1PZ 0.06410 0.05654 0.06076 -0.23577 0.05433 13 4 C 1S 0.09590 -0.01551 -0.21245 -0.01721 0.06751 14 1PX -0.11844 -0.18834 0.11580 -0.07690 0.14069 15 1PY 0.14143 -0.20245 -0.13188 -0.00404 -0.14875 16 1PZ 0.05573 0.10839 -0.04899 -0.23940 0.02300 17 5 C 1S 0.00208 0.07564 0.17456 0.00561 0.01409 18 1PX -0.00475 0.25134 0.03367 -0.08445 -0.05770 19 1PY 0.27971 0.06205 0.22369 0.04689 0.00859 20 1PZ 0.00069 -0.12403 -0.01629 -0.08633 0.08630 21 6 C 1S 0.04180 -0.02305 -0.19246 -0.01162 -0.01733 22 1PX 0.32491 -0.00217 -0.13986 0.00297 0.14076 23 1PY 0.04223 0.31660 -0.03660 -0.02906 0.02755 24 1PZ -0.16628 0.00448 0.07116 -0.09385 -0.02231 25 7 H 1S -0.18725 0.13682 -0.10472 -0.11348 0.08610 26 8 H 1S 0.25364 0.03097 0.21556 0.02959 0.12447 27 9 H 1S 0.17873 0.11332 -0.24419 -0.01027 0.07237 28 10 C 1S -0.07086 -0.06154 -0.02576 -0.06334 -0.01162 29 1PX 0.25883 -0.06932 0.28168 -0.06735 -0.09056 30 1PY 0.00758 0.30599 0.17532 -0.00306 -0.04048 31 1PZ -0.12398 0.06829 -0.11832 -0.26271 0.15587 32 11 C 1S -0.05905 -0.05714 0.02332 -0.05250 -0.03555 33 1PX 0.23426 -0.18037 -0.20854 -0.08219 -0.13033 34 1PY -0.11902 -0.26771 0.27725 -0.01647 0.03451 35 1PZ -0.09848 0.13161 0.07996 -0.24760 0.06120 36 12 H 1S 0.17840 0.10809 0.25041 0.03108 0.00025 37 13 H 1S 0.25653 0.03841 -0.20749 0.01928 0.09059 38 14 H 1S -0.06890 -0.22916 0.17242 0.00514 -0.01019 39 15 S 1S 0.00363 -0.03346 0.02014 0.07736 -0.01238 40 1PX -0.01564 0.05012 -0.02914 0.20627 -0.31378 41 1PY 0.03576 0.00329 0.01833 -0.30796 -0.12371 42 1PZ -0.10655 0.12515 -0.02465 0.27365 0.02542 43 1D 0 -0.01297 0.00984 -0.00222 0.01954 0.00905 44 1D+1 -0.00109 0.00386 0.00299 -0.01029 -0.02040 45 1D-1 -0.00620 0.01344 0.00594 0.00226 -0.00233 46 1D+2 -0.00130 0.00341 0.00630 0.03311 0.04810 47 1D-2 0.00734 0.00049 -0.00742 0.03787 -0.02843 48 16 O 1S -0.01706 -0.02841 -0.01989 0.12505 0.22109 49 1PX -0.02630 0.04993 -0.03853 0.42057 -0.07976 50 1PY -0.04991 -0.03379 0.02344 0.08969 0.46992 51 1PZ -0.11508 0.14718 0.01697 0.27902 0.06505 52 17 O 1S 0.03598 0.03202 -0.02083 -0.06345 -0.31533 53 1PX -0.04657 -0.01052 0.00248 0.27832 0.38446 54 1PY 0.00606 -0.00702 0.03694 -0.20129 0.17815 55 1PZ -0.05937 0.09070 -0.04093 0.17385 -0.18932 56 18 H 1S -0.18784 0.15700 0.12323 -0.08719 0.08522 57 19 H 1S -0.07757 -0.20237 -0.17716 -0.01968 0.04171 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51313 -0.49682 1 1 C 1S -0.02327 0.02697 0.03761 -0.05882 0.00800 2 1PX 0.20262 -0.22870 -0.12239 -0.10159 0.11276 3 1PY 0.01532 0.07478 0.17689 -0.02854 0.30334 4 1PZ -0.07556 0.13373 0.05218 0.03694 0.10498 5 2 C 1S 0.02211 0.06660 0.00120 0.05273 0.06196 6 1PX -0.19055 0.11526 0.05721 0.08153 -0.08327 7 1PY -0.00709 0.43537 -0.00580 -0.11335 -0.10030 8 1PZ 0.12497 -0.02592 -0.03857 -0.04608 0.21000 9 3 C 1S 0.02189 0.05036 -0.03269 0.02936 -0.03623 10 1PX 0.19928 0.19935 -0.21619 -0.09589 0.00939 11 1PY -0.03176 -0.01136 -0.16548 0.11228 -0.15906 12 1PZ -0.06483 -0.05140 0.09519 0.05428 0.16802 13 4 C 1S 0.02493 -0.03892 -0.03187 -0.00671 -0.05852 14 1PX 0.20647 -0.13906 -0.14156 0.08176 0.13449 15 1PY -0.06133 0.03768 0.26101 -0.05187 0.17101 16 1PZ -0.04431 0.09128 0.04441 -0.11538 0.11253 17 5 C 1S 0.02196 -0.06571 -0.00337 -0.07175 0.04172 18 1PX -0.15969 0.05999 0.04443 -0.07661 -0.06101 19 1PY 0.09089 0.44760 -0.00646 -0.10640 0.13174 20 1PZ 0.11868 -0.02139 -0.03982 -0.00671 0.19114 21 6 C 1S -0.02294 -0.03168 0.03748 0.05231 0.02149 22 1PX 0.17122 0.28847 -0.16325 0.09462 0.01673 23 1PY -0.10726 -0.03479 -0.10616 0.05674 -0.30628 24 1PZ -0.05840 -0.13631 0.06924 -0.07948 0.14954 25 7 H 1S 0.08131 0.12161 -0.09419 0.22145 0.17233 26 8 H 1S 0.10211 -0.16880 -0.14373 -0.08174 -0.11741 27 9 H 1S 0.05557 -0.28772 -0.01032 0.08340 0.13062 28 10 C 1S -0.04928 0.01754 0.00551 0.03640 -0.03573 29 1PX -0.14348 -0.15041 0.23125 -0.02176 0.04184 30 1PY 0.00301 0.00560 0.08259 0.42868 0.35497 31 1PZ 0.06595 0.12157 -0.08418 0.12039 0.14593 32 11 C 1S -0.02891 -0.02075 -0.01279 -0.02967 -0.03302 33 1PX -0.12071 0.11891 0.16003 0.17492 -0.02614 34 1PY 0.07123 -0.04022 -0.19320 0.42922 -0.11920 35 1PZ 0.10498 -0.05705 -0.09976 -0.26533 0.13860 36 12 H 1S 0.04881 0.29747 -0.00166 -0.11611 0.09896 37 13 H 1S 0.09383 0.19804 -0.12677 0.12684 -0.08605 38 14 H 1S 0.00436 -0.01017 -0.11650 0.35520 -0.13455 39 15 S 1S -0.08456 -0.01275 -0.09967 -0.00936 0.04070 40 1PX 0.06216 -0.02731 -0.21437 -0.00939 0.10217 41 1PY 0.22102 -0.00740 0.14110 0.03317 -0.15836 42 1PZ 0.34456 0.01208 0.26341 0.04887 -0.04008 43 1D 0 0.02515 0.00338 0.01994 0.01324 -0.00745 44 1D+1 -0.00737 -0.00589 -0.02287 -0.00837 0.00146 45 1D-1 0.03559 -0.00644 0.02981 -0.00829 -0.01526 46 1D+2 -0.04129 0.00035 0.02530 0.00634 -0.00605 47 1D-2 -0.03915 -0.00123 -0.06338 -0.01586 0.05735 48 16 O 1S -0.16501 0.02519 0.01467 -0.00372 0.05780 49 1PX -0.19815 -0.01099 -0.20881 -0.02412 0.17658 50 1PY -0.20275 0.03699 0.17324 0.03488 -0.02631 51 1PZ 0.33146 -0.03097 0.28043 -0.05419 -0.05890 52 17 O 1S 0.08956 -0.02429 -0.14036 -0.00537 0.01103 53 1PX -0.13464 0.03739 0.13295 0.00423 0.10330 54 1PY 0.13554 0.01136 0.36540 0.06496 -0.26208 55 1PZ 0.40555 0.00876 0.15482 0.07296 -0.04548 56 18 H 1S 0.10993 -0.09515 -0.11407 -0.27052 0.09141 57 19 H 1S -0.00251 0.02403 -0.09959 -0.26706 -0.26887 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00768 -0.02966 0.00485 0.01693 -0.00620 2 1PX 0.10787 -0.27340 -0.09003 0.02549 -0.01669 3 1PY -0.15877 0.04012 0.02191 0.30215 -0.04334 4 1PZ 0.29507 0.12314 -0.25721 0.06161 0.02577 5 2 C 1S -0.04252 -0.00914 0.00405 -0.02363 0.00198 6 1PX 0.21462 0.27124 -0.14784 0.06139 0.02130 7 1PY 0.06236 -0.09378 -0.01153 -0.31831 0.04184 8 1PZ 0.22212 -0.18785 -0.20588 0.01910 -0.00896 9 3 C 1S 0.03788 -0.05387 0.01221 0.00549 -0.01499 10 1PX 0.07122 -0.27057 -0.02499 -0.03315 -0.02916 11 1PY 0.00982 0.07310 0.01615 0.36166 -0.06475 12 1PZ 0.21224 0.05706 -0.09273 0.02025 -0.01198 13 4 C 1S 0.01850 0.06403 0.00565 0.01659 -0.00820 14 1PX 0.05931 0.29426 -0.00127 -0.14412 0.08585 15 1PY 0.00140 -0.02066 0.00601 -0.33075 0.04506 16 1PZ 0.28382 -0.05596 0.14457 0.07580 -0.03820 17 5 C 1S -0.03160 0.00258 -0.00447 -0.01520 0.01767 18 1PX 0.24004 -0.26189 0.01337 0.13270 -0.06606 19 1PY -0.11452 0.01806 0.01558 0.26985 -0.04037 20 1PZ 0.21782 0.21430 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0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801830 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638850 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633217 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852393 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823294 Mulliken charges: 1 1 C -0.055096 2 C -0.259797 3 C 0.204512 4 C -0.142506 5 C -0.069790 6 C -0.221128 7 H 0.178597 8 H 0.141276 9 H 0.160590 10 C -0.543448 11 C -0.089207 12 H 0.143327 13 H 0.154489 14 H 0.147766 15 S 1.198170 16 O -0.638850 17 O -0.633217 18 H 0.147607 19 H 0.176706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086180 2 C -0.099208 3 C 0.204512 4 C -0.142506 5 C 0.073537 6 C -0.066639 10 C -0.188145 11 C 0.206166 15 S 1.198170 16 O -0.638850 17 O -0.633217 APT charges: 1 1 C -0.055096 2 C -0.259797 3 C 0.204512 4 C -0.142506 5 C -0.069790 6 C -0.221128 7 H 0.178597 8 H 0.141276 9 H 0.160590 10 C -0.543448 11 C -0.089207 12 H 0.143327 13 H 0.154489 14 H 0.147766 15 S 1.198170 16 O -0.638850 17 O -0.633217 18 H 0.147607 19 H 0.176706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086180 2 C -0.099208 3 C 0.204512 4 C -0.142506 5 C 0.073537 6 C -0.066639 10 C -0.188145 11 C 0.206166 15 S 1.198170 16 O -0.638850 17 O -0.633217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8218 Y= 0.5581 Z= -0.3794 Tot= 2.9014 N-N= 3.373179287834D+02 E-N=-6.031523162849D+02 KE=-3.430479412003D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168735 -0.903655 2 O -1.101684 -1.079867 3 O -1.080558 -0.893047 4 O -1.018464 -1.014050 5 O -0.992447 -1.003336 6 O -0.905697 -0.908857 7 O -0.848918 -0.859792 8 O -0.775903 -0.777238 9 O -0.747672 -0.660510 10 O -0.716773 -0.679312 11 O -0.636869 -0.621374 12 O -0.613544 -0.579006 13 O -0.593769 -0.609629 14 O -0.561403 -0.453716 15 O -0.544892 -0.420946 16 O -0.540172 -0.425586 17 O -0.531528 -0.525533 18 O -0.518627 -0.427095 19 O -0.513127 -0.530818 20 O -0.496817 -0.469490 21 O -0.481661 -0.445764 22 O -0.457814 -0.442652 23 O -0.443658 -0.332496 24 O -0.436222 -0.436633 25 O -0.427608 -0.277532 26 O -0.401426 -0.384019 27 O -0.380400 -0.366197 28 O -0.343871 -0.288743 29 O -0.312842 -0.335506 30 V -0.038838 -0.289039 31 V -0.013101 -0.178045 32 V 0.022824 -0.163731 33 V 0.030635 -0.238840 34 V 0.040734 -0.195599 35 V 0.088659 -0.205976 36 V 0.100928 -0.068769 37 V 0.138631 -0.214491 38 V 0.140102 -0.210257 39 V 0.156051 -0.225800 40 V 0.165478 -0.197081 41 V 0.179577 -0.216192 42 V 0.185498 -0.207830 43 V 0.189856 -0.214365 44 V 0.203140 -0.217398 45 V 0.205686 -0.238999 46 V 0.209836 -0.244542 47 V 0.210874 -0.255925 48 V 0.212351 -0.238424 49 V 0.219686 -0.221976 50 V 0.221219 -0.212588 51 V 0.222677 -0.224495 52 V 0.234442 -0.256049 53 V 0.279243 -0.063816 54 V 0.288643 -0.119640 55 V 0.294539 -0.095713 56 V 0.299883 -0.102753 57 V 0.331089 -0.035816 Total kinetic energy from orbitals=-3.430479412003D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.252 14.937 106.600 -18.811 -1.836 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005576 0.000005673 -0.000002733 2 6 -0.000008241 0.000003072 0.000008404 3 6 0.000042179 0.000013548 -0.000014078 4 6 0.000010535 -0.000014178 -0.000003260 5 6 -0.000005543 0.000001566 0.000003782 6 6 0.000001980 -0.000006522 -0.000000809 7 1 0.000001573 0.000002306 0.000013348 8 1 -0.000000173 0.000000010 -0.000000297 9 1 0.000000138 -0.000000176 -0.000000256 10 6 -0.000028698 -0.000014207 0.000000908 11 6 -0.000013971 0.000004419 -0.000001971 12 1 0.000000075 0.000000242 -0.000000130 13 1 -0.000000017 0.000000014 -0.000000096 14 1 0.000000612 0.000001427 0.000000342 15 16 -0.000011799 0.000000189 -0.000024592 16 8 0.000010578 0.000016615 0.000002379 17 8 -0.000009977 -0.000003353 0.000005107 18 1 0.000000416 0.000001023 0.000002624 19 1 0.000004758 -0.000011666 0.000011328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042179 RMS 0.000010087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766346 -1.137545 -0.432068 2 6 0 1.611880 -1.553279 0.144302 3 6 0 0.632201 -0.603824 0.661618 4 6 0 0.931749 0.813551 0.528625 5 6 0 2.175337 1.197912 -0.124622 6 6 0 3.057742 0.271817 -0.573710 7 1 0 -1.197734 -0.470020 1.810979 8 1 0 3.504770 -1.848059 -0.804188 9 1 0 1.383771 -2.612399 0.256155 10 6 0 -0.594830 -1.038740 1.109836 11 6 0 -0.011456 1.761631 0.853471 12 1 0 2.373075 2.265321 -0.228993 13 1 0 3.994888 0.554809 -1.047572 14 1 0 0.093918 2.799283 0.557265 15 16 0 -1.930144 -0.169416 -0.579379 16 8 0 -1.399401 1.190549 -0.523340 17 8 0 -3.206285 -0.647477 -0.148321 18 1 0 -0.818336 1.592299 1.558448 19 1 0 -0.850110 -2.090798 1.130265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355666 0.000000 3 C 2.456742 1.459058 0.000000 4 C 2.845251 2.492422 1.454774 0.000000 5 C 2.428616 2.821145 2.499138 1.456357 0.000000 6 C 1.446125 2.436603 2.859376 2.455293 1.355718 7 H 4.603344 3.441684 2.165086 2.797621 4.231566 8 H 1.090217 2.137654 3.456640 3.934590 3.392218 9 H 2.135500 1.089165 2.182574 3.466367 3.910248 10 C 3.699288 2.463041 1.376828 2.469662 3.768331 11 C 4.215924 3.758560 2.458959 1.376232 2.460997 12 H 3.431530 3.911582 3.472149 2.181523 1.090576 13 H 2.179960 3.397548 3.946065 3.454586 2.139202 14 H 4.859966 4.628125 3.446995 2.155437 2.713238 15 S 4.797499 3.871011 2.879999 3.222472 4.351018 16 O 4.773029 4.128214 2.958261 2.585153 3.596913 17 O 5.999417 4.911295 3.923249 4.440291 5.689277 18 H 4.925865 4.219054 2.780525 2.174806 3.456927 19 H 4.053188 2.706001 2.151271 3.460092 4.641517 6 7 8 9 10 6 C 0.000000 7 H 4.934181 0.000000 8 H 2.178722 5.554425 0.000000 9 H 3.436504 3.697490 2.491422 0.000000 10 C 4.230031 1.085605 4.596216 2.668339 0.000000 11 C 3.698157 2.702655 5.304860 4.629858 2.871955 12 H 2.135803 4.939053 4.304820 5.000624 4.638721 13 H 1.087599 6.015390 2.464392 4.306838 5.315949 14 H 4.056037 3.732091 5.923280 5.571417 3.938290 15 S 5.007367 2.518054 5.692686 4.200990 2.322119 16 O 4.551124 2.871794 5.776063 4.776617 2.878251 17 O 6.345399 2.811516 6.849074 5.009304 2.925020 18 H 4.616682 2.112078 6.008940 4.921862 2.678352 19 H 4.874094 1.791964 4.771374 2.454864 1.082780 11 12 13 14 15 11 C 0.000000 12 H 2.666724 0.000000 13 H 4.595778 2.495235 0.000000 14 H 1.084234 2.469387 4.778151 0.000000 15 S 3.076258 4.956652 5.987463 3.768548 0.000000 16 O 2.036698 3.933618 5.456862 2.446576 1.460935 17 O 4.124842 6.294454 7.356020 4.823831 1.429297 18 H 1.084768 3.719275 5.570893 1.814218 2.984972 19 H 3.952362 5.586794 5.934325 5.013223 2.789456 16 17 18 19 16 O 0.000000 17 O 2.604574 0.000000 18 H 2.198381 3.692148 0.000000 19 H 3.715288 3.044588 3.708039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252817 0.6935405 0.5933756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6712015592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.089553 0.002007 0.034224 Rot= 1.000000 0.000041 0.000020 -0.000030 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) = -0.392433194406E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-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=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-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=1.74D-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 0.000165600 0.000286511 0.000019988 2 6 -0.000274421 0.000153525 0.000268285 3 6 0.000488255 0.000353831 -0.000541173 4 6 0.000247707 -0.000765265 -0.000503285 5 6 -0.000486784 -0.000000496 0.000215047 6 6 0.000017015 -0.000259150 0.000087051 7 1 0.000118548 -0.000114175 0.000056440 8 1 -0.000005372 0.000003331 0.000008480 9 1 -0.000003732 0.000008743 0.000009814 10 6 -0.001727262 0.000517349 -0.001634005 11 6 -0.002618782 -0.000542597 -0.001913899 12 1 -0.000025662 -0.000005421 0.000005810 13 1 -0.000005890 0.000011891 0.000018232 14 1 -0.000153206 -0.000073593 -0.000173589 15 16 0.001701230 -0.001071682 0.001830483 16 8 0.002298901 0.001055737 0.002077254 17 8 0.000118272 0.000374966 0.000188333 18 1 0.000187269 0.000058542 0.000055833 19 1 -0.000041686 0.000007951 -0.000075098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618782 RMS 0.000809700 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 = 0.000003653 at pt 43 Maximum DWI gradient std dev = 0.071327414 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.26915 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766946 -1.136115 -0.431672 2 6 0 1.610839 -1.552150 0.145768 3 6 0 0.633363 -0.602121 0.658458 4 6 0 0.931427 0.809765 0.525412 5 6 0 2.172662 1.197428 -0.123453 6 6 0 3.057609 0.270828 -0.572909 7 1 0 -1.193271 -0.474035 1.817590 8 1 0 3.504287 -1.848012 -0.803462 9 1 0 1.383341 -2.611317 0.257337 10 6 0 -0.605711 -1.034244 1.096367 11 6 0 -0.028922 1.755954 0.837788 12 1 0 2.370737 2.264682 -0.227903 13 1 0 3.994468 0.556047 -1.045840 14 1 0 0.075907 2.792422 0.535446 15 16 0 -1.924747 -0.171692 -0.573905 16 8 0 -1.386473 1.195084 -0.510895 17 8 0 -3.205715 -0.645403 -0.147229 18 1 0 -0.814711 1.591634 1.568316 19 1 0 -0.855772 -2.087739 1.119767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357610 0.000000 3 C 2.454732 1.456318 0.000000 4 C 2.841054 2.486840 1.449127 0.000000 5 C 2.427672 2.819273 2.493833 1.453262 0.000000 6 C 1.443579 2.435752 2.855744 2.453041 1.357840 7 H 4.602265 3.438073 2.167160 2.798608 4.229768 8 H 1.090274 2.138625 3.454223 3.930559 3.392689 9 H 2.136660 1.089054 2.181796 3.461199 3.908269 10 C 3.704064 2.466770 1.383401 2.467621 3.766653 11 C 4.218112 3.756495 2.455871 1.383879 2.466355 12 H 3.429857 3.909639 3.467371 2.180797 1.090493 13 H 2.178859 3.397957 3.942463 3.451873 2.140361 14 H 4.859054 4.624194 3.442211 2.159385 2.715610 15 S 4.791902 3.863154 2.871918 3.213951 4.343519 16 O 4.763576 4.118541 2.945687 2.568085 3.580162 17 O 5.999532 4.909911 3.922949 4.436880 5.685379 18 H 4.926341 4.217857 2.781605 2.178983 3.455703 19 H 4.054212 2.705494 2.153460 3.455846 4.637815 6 7 8 9 10 6 C 0.000000 7 H 4.933486 0.000000 8 H 2.177649 5.552006 0.000000 9 H 3.435002 3.693412 2.491253 0.000000 10 C 4.231974 1.085920 4.600397 2.673473 0.000000 11 C 3.704368 2.699736 5.307150 4.626496 2.860901 12 H 2.136885 4.938296 4.304701 4.998577 4.636361 13 H 1.087529 6.014394 2.465466 4.306791 5.317868 14 H 4.059241 3.731548 5.922845 5.566608 3.927163 15 S 5.001969 2.519071 5.686576 4.193588 2.296445 16 O 4.539599 2.871433 5.767630 4.769774 2.857059 17 O 6.344282 2.817767 6.848433 5.008785 2.908221 18 H 4.617818 2.114814 6.009180 4.920864 2.676127 19 H 4.872632 1.790224 4.771414 2.455921 1.083019 11 12 13 14 15 11 C 0.000000 12 H 2.674484 0.000000 13 H 4.601684 2.494986 0.000000 14 H 1.084742 2.475370 4.780895 0.000000 15 S 3.050057 4.950436 5.982427 3.744229 0.000000 16 O 1.994108 3.916727 5.445095 2.405177 1.470302 17 O 4.102291 6.290621 7.354836 4.801430 1.430851 18 H 1.085420 3.718397 5.570858 1.817117 2.988413 19 H 3.941722 5.583022 5.933320 5.002542 2.771727 16 17 18 19 16 O 0.000000 17 O 2.613291 0.000000 18 H 2.192552 3.696529 0.000000 19 H 3.703732 3.034443 3.706841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384139 0.6959216 0.5946260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9870333800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= -0.000202 -0.000079 -0.000116 Rot= 1.000000 0.000031 0.000004 -0.000025 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) = -0.464531119985E-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=7.07D-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=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320513 0.000587538 0.000060925 2 6 -0.000512015 0.000377945 0.000576544 3 6 0.000807726 0.000661997 -0.001172719 4 6 0.000320197 -0.001532256 -0.001146274 5 6 -0.001007239 -0.000076601 0.000499512 6 6 0.000019643 -0.000514460 0.000222797 7 1 0.000219812 -0.000200181 0.000137634 8 1 -0.000015999 0.000003683 0.000015912 9 1 -0.000011567 0.000025491 0.000026223 10 6 -0.003891693 0.001427467 -0.004112107 11 6 -0.006166148 -0.001628308 -0.004916366 12 1 -0.000060336 -0.000016158 0.000024217 13 1 -0.000012206 0.000031110 0.000040178 14 1 -0.000426507 -0.000160973 -0.000503262 15 16 0.004312227 -0.002400013 0.004557634 16 8 0.005699167 0.002451492 0.005289777 17 8 0.000240076 0.000825038 0.000460485 18 1 0.000298245 0.000064532 0.000184122 19 1 -0.000133898 0.000072658 -0.000245233 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166148 RMS 0.001970295 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 = 0.000005310 at pt 68 Maximum DWI gradient std dev = 0.038381401 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.53824 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767724 -1.134533 -0.431428 2 6 0 1.609658 -1.550978 0.147356 3 6 0 0.635150 -0.600301 0.655172 4 6 0 0.931756 0.805653 0.522167 5 6 0 2.170005 1.196992 -0.122019 6 6 0 3.057602 0.269515 -0.572205 7 1 0 -1.187500 -0.478826 1.825545 8 1 0 3.503667 -1.848053 -0.803028 9 1 0 1.382842 -2.610239 0.258265 10 6 0 -0.616830 -1.029665 1.083466 11 6 0 -0.046942 1.750458 0.822211 12 1 0 2.368593 2.264009 -0.226919 13 1 0 3.993959 0.557218 -1.044501 14 1 0 0.059932 2.786272 0.516123 15 16 0 -1.919754 -0.174328 -0.568747 16 8 0 -1.373354 1.200685 -0.498646 17 8 0 -3.205384 -0.643707 -0.146134 18 1 0 -0.809473 1.592136 1.579220 19 1 0 -0.860596 -2.084806 1.110699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359976 0.000000 3 C 2.452341 1.453042 0.000000 4 C 2.836273 2.480674 1.443043 0.000000 5 C 2.426729 2.817427 2.487985 1.449615 0.000000 6 C 1.440555 2.434852 2.851544 2.450370 1.360407 7 H 4.600835 3.433646 2.169466 2.799987 4.227791 8 H 1.090325 2.139802 3.451322 3.925943 3.393336 9 H 2.138056 1.088935 2.180924 3.455639 3.906309 10 C 3.709597 2.470894 1.391130 2.466083 3.765321 11 C 4.221035 3.754895 2.453410 1.393030 2.472397 12 H 3.428005 3.907709 3.462251 2.180007 1.090397 13 H 2.177506 3.398515 3.938316 3.448659 2.141749 14 H 4.858262 4.620539 3.437890 2.164016 2.717618 15 S 4.786784 3.855479 2.864780 3.206488 4.336613 16 O 4.754608 4.109420 2.934099 2.551792 3.563321 17 O 6.000027 4.908554 3.923477 4.434320 5.681862 18 H 4.926841 4.216823 2.783447 2.183528 3.453641 19 H 4.055352 2.704655 2.156042 3.451616 4.634041 6 7 8 9 10 6 C 0.000000 7 H 4.932556 0.000000 8 H 2.176316 5.548985 0.000000 9 H 3.433291 3.688624 2.491018 0.000000 10 C 4.234449 1.086171 4.605119 2.679153 0.000000 11 C 3.711573 2.697640 5.310133 4.623635 2.849932 12 H 2.138214 4.937768 4.304573 4.996539 4.634452 13 H 1.087475 6.013158 2.466581 4.306729 5.320321 14 H 4.062579 3.732497 5.922537 5.562276 3.916792 15 S 4.997107 2.522211 5.680647 4.186258 2.271348 16 O 4.528339 2.873528 5.759583 4.763683 2.837229 17 O 6.343540 2.826049 6.847870 5.008253 2.891624 18 H 4.618681 2.119544 6.009424 4.920480 2.675205 19 H 4.871064 1.788027 4.771289 2.456774 1.083276 11 12 13 14 15 11 C 0.000000 12 H 2.683136 0.000000 13 H 4.608396 2.494672 0.000000 14 H 1.085367 2.480884 4.783388 0.000000 15 S 3.024400 4.944922 5.977750 3.723070 0.000000 16 O 1.950970 3.899572 5.433236 2.366041 1.481259 17 O 4.079886 6.287332 7.353898 4.781801 1.432397 18 H 1.086085 3.716672 5.570271 1.819890 2.994475 19 H 3.931223 5.579343 5.932274 4.992824 2.755410 16 17 18 19 16 O 0.000000 17 O 2.623429 0.000000 18 H 2.188315 3.703542 0.000000 19 H 3.694234 3.025628 3.707024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507417 0.6981383 0.5957539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2751528736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.610754589053E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-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=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000593607 0.001039513 0.000069233 2 6 -0.000861410 0.000708979 0.001042219 3 6 0.001427836 0.001081904 -0.002070259 4 6 0.000579339 -0.002608246 -0.002015911 5 6 -0.001682080 -0.000181589 0.000981342 6 6 0.000062760 -0.000962867 0.000376967 7 1 0.000385215 -0.000323931 0.000333413 8 1 -0.000035559 0.000000542 0.000016054 9 1 -0.000024803 0.000049216 0.000039551 10 6 -0.006856722 0.002699674 -0.007312828 11 6 -0.011145541 -0.003107661 -0.009044113 12 1 -0.000103286 -0.000032928 0.000044856 13 1 -0.000024868 0.000056229 0.000055738 14 1 -0.000733907 -0.000278348 -0.000869488 15 16 0.007482447 -0.004548673 0.007887613 16 8 0.010459461 0.004925706 0.009602518 17 8 0.000232420 0.001241888 0.000861855 18 1 0.000466277 0.000104481 0.000414599 19 1 -0.000221187 0.000136111 -0.000413361 ------------------------------------------------------------------- Cartesian Forces: Max 0.011145541 RMS 0.003554898 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016200316 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.80740 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768677 -1.132828 -0.431311 2 6 0 1.608353 -1.549788 0.149060 3 6 0 0.637436 -0.598519 0.651768 4 6 0 0.932617 0.801387 0.518859 5 6 0 2.167361 1.196624 -0.120354 6 6 0 3.057702 0.267925 -0.571577 7 1 0 -1.180700 -0.484219 1.834348 8 1 0 3.502938 -1.848170 -0.802838 9 1 0 1.382326 -2.609203 0.258971 10 6 0 -0.628067 -1.025094 1.071167 11 6 0 -0.065411 1.745116 0.806737 12 1 0 2.366615 2.263329 -0.226042 13 1 0 3.993372 0.558345 -1.043509 14 1 0 0.045658 2.780762 0.498992 15 16 0 -1.915119 -0.177256 -0.563892 16 8 0 -1.360097 1.207200 -0.486543 17 8 0 -3.205248 -0.642296 -0.145022 18 1 0 -0.802920 1.593641 1.590518 19 1 0 -0.864747 -2.082059 1.102811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362731 0.000000 3 C 2.449640 1.449244 0.000000 4 C 2.831100 2.474145 1.436849 0.000000 5 C 2.425825 2.815644 2.481811 1.445475 0.000000 6 C 1.437122 2.433929 2.846926 2.447370 1.363375 7 H 4.599074 3.428476 2.171906 2.801679 4.225589 8 H 1.090360 2.141166 3.447986 3.920916 3.394160 9 H 2.139659 1.088820 2.179908 3.449914 3.904419 10 C 3.715766 2.475310 1.399771 2.465120 3.764329 11 C 4.224616 3.753721 2.451660 1.403410 2.479035 12 H 3.426029 3.905832 3.456991 2.179105 1.090289 13 H 2.175944 3.399230 3.933778 3.445038 2.143347 14 H 4.857621 4.617156 3.434106 2.169105 2.719321 15 S 4.782117 3.847987 2.858466 3.199952 4.330233 16 O 4.746109 4.100813 2.923441 2.536149 3.546430 17 O 6.000863 4.907217 3.924667 4.432480 5.678658 18 H 4.927243 4.215826 2.785937 2.188197 3.450691 19 H 4.056641 2.703549 2.158908 3.447576 4.630289 6 7 8 9 10 6 C 0.000000 7 H 4.931354 0.000000 8 H 2.174758 5.545410 0.000000 9 H 3.431408 3.683269 2.490704 0.000000 10 C 4.237382 1.086459 4.610266 2.685283 0.000000 11 C 3.719635 2.696254 5.313714 4.621265 2.839114 12 H 2.139774 4.937375 4.304456 4.994560 4.632991 13 H 1.087448 6.011658 2.467745 4.306667 5.323236 14 H 4.066064 3.734599 5.922378 5.558418 3.907151 15 S 4.992715 2.526885 5.674892 4.179069 2.246943 16 O 4.517346 2.877432 5.751907 4.758319 2.818770 17 O 6.343106 2.835786 6.847380 5.007771 2.875328 18 H 4.619153 2.125953 6.009545 4.920591 2.675458 19 H 4.869456 1.785515 4.771045 2.457495 1.083602 11 12 13 14 15 11 C 0.000000 12 H 2.692570 0.000000 13 H 4.615795 2.494306 0.000000 14 H 1.086097 2.486012 4.785697 0.000000 15 S 2.999259 4.940025 5.973392 3.704624 0.000000 16 O 1.907390 3.882222 5.421333 2.328845 1.493570 17 O 4.057604 6.284495 7.353159 4.764500 1.433926 18 H 1.086819 3.714071 5.569053 1.822298 3.002423 19 H 3.920952 5.575836 5.931252 4.984020 2.740338 16 17 18 19 16 O 0.000000 17 O 2.634739 0.000000 18 H 2.184940 3.712505 0.000000 19 H 3.686548 3.017938 3.708430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0622848 0.7002074 0.5967670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5395084828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= -0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000017 -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) = -0.852415748437E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000998506 0.001633843 0.000042923 2 6 -0.001321026 0.001102321 0.001654742 3 6 0.002310959 0.001478395 -0.003214964 4 6 0.001052914 -0.003866942 -0.003121135 5 6 -0.002481896 -0.000269258 0.001655738 6 6 0.000151464 -0.001613504 0.000547254 7 1 0.000615277 -0.000493696 0.000601651 8 1 -0.000063171 -0.000006325 0.000008714 9 1 -0.000039956 0.000075427 0.000046935 10 6 -0.010459096 0.004218319 -0.010959479 11 6 -0.017367306 -0.004872794 -0.014074932 12 1 -0.000150712 -0.000052993 0.000063696 13 1 -0.000044309 0.000086466 0.000062513 14 1 -0.001039090 -0.000401887 -0.001224722 15 16 0.010981267 -0.007585002 0.011617717 16 8 0.016350784 0.008548757 0.014795763 17 8 0.000102953 0.001621008 0.001371783 18 1 0.000708850 0.000194512 0.000708152 19 1 -0.000306413 0.000203352 -0.000582350 ------------------------------------------------------------------- Cartesian Forces: Max 0.017367306 RMS 0.005489949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003980 at pt 69 Maximum DWI gradient std dev = 0.008371322 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 1.07657 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.769774 -1.131046 -0.431276 2 6 0 1.606959 -1.548607 0.150855 3 6 0 0.639989 -0.596945 0.648268 4 6 0 0.933808 0.797203 0.515464 5 6 0 2.164744 1.196334 -0.118509 6 6 0 3.057882 0.266133 -0.570991 7 1 0 -1.173219 -0.490033 1.843432 8 1 0 3.502124 -1.848346 -0.802825 9 1 0 1.381833 -2.608240 0.259493 10 6 0 -0.639294 -1.020568 1.059389 11 6 0 -0.084187 1.739845 0.791316 12 1 0 2.364766 2.262668 -0.225270 13 1 0 3.992721 0.559455 -1.042799 14 1 0 0.032775 2.775771 0.483724 15 16 0 -1.910741 -0.180436 -0.559265 16 8 0 -1.346745 1.214482 -0.474525 17 8 0 -3.205261 -0.641074 -0.143889 18 1 0 -0.795329 1.596007 1.601615 19 1 0 -0.868514 -2.079472 1.095615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365786 0.000000 3 C 2.446765 1.445029 0.000000 4 C 2.825815 2.467569 1.430950 0.000000 5 C 2.424992 2.813962 2.475616 1.440983 0.000000 6 C 1.433401 2.433007 2.842130 2.444200 1.366642 7 H 4.596998 3.422687 2.174298 2.803576 4.223156 8 H 1.090369 2.142662 3.444341 3.915745 3.395136 9 H 2.141411 1.088718 2.178712 3.444313 3.902643 10 C 3.722369 2.479901 1.408915 2.464710 3.763605 11 C 4.228692 3.752876 2.450608 1.414560 2.486137 12 H 3.423998 3.904043 3.451856 2.178053 1.090171 13 H 2.174248 3.400087 3.929094 3.441171 2.145094 14 H 4.857119 4.614011 3.430889 2.174304 2.720771 15 S 4.777788 3.840622 2.852690 3.194101 4.324274 16 O 4.738048 4.092692 2.913597 2.520937 3.529538 17 O 6.001975 4.905910 3.926246 4.431172 5.675709 18 H 4.927416 4.214770 2.788916 2.192653 3.446825 19 H 4.058084 2.702287 2.161848 3.443865 4.626625 6 7 8 9 10 6 C 0.000000 7 H 4.929853 0.000000 8 H 2.173043 5.541347 0.000000 9 H 3.429412 3.677494 2.490299 0.000000 10 C 4.240619 1.086861 4.615669 2.691745 0.000000 11 C 3.728311 2.695421 5.317708 4.619296 2.828406 12 H 2.141514 4.937026 4.304368 4.992684 4.631885 13 H 1.087457 6.009883 2.468962 4.306622 5.326464 14 H 4.069641 3.737473 5.922334 5.554981 3.898109 15 S 4.988665 2.532338 5.669246 4.172007 2.223159 16 O 4.506597 2.882430 5.744582 4.753643 2.801575 17 O 6.342902 2.846304 6.846949 5.007384 2.859384 18 H 4.619093 2.133738 6.009410 4.921080 2.676718 19 H 4.867857 1.782805 4.770741 2.458202 1.084036 11 12 13 14 15 11 C 0.000000 12 H 2.702621 0.000000 13 H 4.623686 2.493898 0.000000 14 H 1.086939 2.490809 4.787849 0.000000 15 S 2.974533 4.935612 5.969263 3.688393 0.000000 16 O 1.863441 3.864730 5.409426 2.293238 1.507006 17 O 4.035404 6.282002 7.352568 4.749064 1.435447 18 H 1.087657 3.710546 5.567117 1.824083 3.011527 19 H 3.910876 5.572523 5.930291 4.975954 2.726023 16 17 18 19 16 O 0.000000 17 O 2.646977 0.000000 18 H 2.181737 3.722779 0.000000 19 H 3.680242 3.010938 3.710868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731409 0.7021647 0.5976828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7865363188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120273939106E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001485811 0.002271837 0.000005490 2 6 -0.001826160 0.001482127 0.002336766 3 6 0.003214209 0.001652087 -0.004485715 4 6 0.001579635 -0.004981215 -0.004377972 5 6 -0.003295519 -0.000305229 0.002436934 6 6 0.000268850 -0.002359617 0.000735512 7 1 0.000867410 -0.000682611 0.000868066 8 1 -0.000094647 -0.000016603 -0.000003483 9 1 -0.000051411 0.000097528 0.000048108 10 6 -0.014192018 0.005776785 -0.014613728 11 6 -0.024055883 -0.006774469 -0.019459432 12 1 -0.000196474 -0.000071518 0.000078887 13 1 -0.000068911 0.000119486 0.000061219 14 1 -0.001310516 -0.000513818 -0.001526481 15 16 0.014526071 -0.011165231 0.015414266 16 8 0.022646728 0.012889450 0.020324987 17 8 -0.000091083 0.001987525 0.001934139 18 1 0.000991847 0.000325150 0.000981190 19 1 -0.000397938 0.000268335 -0.000758752 ------------------------------------------------------------------- Cartesian Forces: Max 0.024055883 RMS 0.007556812 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 = 0.000001690 at pt 25 Maximum DWI gradient std dev = 0.005514743 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.34577 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.770971 -1.129246 -0.431278 2 6 0 1.605526 -1.547465 0.152709 3 6 0 0.642547 -0.595718 0.644690 4 6 0 0.935091 0.793323 0.511965 5 6 0 2.162184 1.196121 -0.116539 6 6 0 3.058111 0.264232 -0.570409 7 1 0 -1.165426 -0.496073 1.852256 8 1 0 3.501249 -1.848570 -0.802923 9 1 0 1.381402 -2.607373 0.259878 10 6 0 -0.650390 -1.016086 1.047991 11 6 0 -0.103124 1.734526 0.775861 12 1 0 2.363012 2.262045 -0.224576 13 1 0 3.992013 0.560572 -1.042293 14 1 0 0.020943 2.771147 0.469939 15 16 0 -1.906500 -0.183824 -0.554768 16 8 0 -1.333339 1.222372 -0.462513 17 8 0 -3.205367 -0.639944 -0.142731 18 1 0 -0.787025 1.599059 1.611963 19 1 0 -0.872195 -2.076993 1.088627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369018 0.000000 3 C 2.443880 1.440554 0.000000 4 C 2.820715 2.461267 1.425703 0.000000 5 C 2.424255 2.812406 2.469707 1.436322 0.000000 6 C 1.429541 2.432108 2.837416 2.441041 1.370073 7 H 4.594633 3.416439 2.176444 2.805546 4.220505 8 H 1.090345 2.144216 3.440552 3.910715 3.396227 9 H 2.143236 1.088633 2.177325 3.439109 3.901010 10 C 3.729176 2.484562 1.418114 2.464759 3.763053 11 C 4.233060 3.752235 2.450156 1.425972 2.493568 12 H 3.421989 3.902370 3.447090 2.176832 1.090044 13 H 2.172502 3.401054 3.924518 3.437246 2.146909 14 H 4.856738 4.611067 3.428222 2.179270 2.722053 15 S 4.773657 3.833323 2.847103 3.188631 4.318620 16 O 4.730374 4.085024 2.904388 2.505885 3.512701 17 O 6.003274 4.904648 3.927904 4.430154 5.672956 18 H 4.927252 4.213589 2.792192 2.196563 3.442079 19 H 4.059679 2.701008 2.164648 3.440572 4.623111 6 7 8 9 10 6 C 0.000000 7 H 4.928045 0.000000 8 H 2.171260 5.536883 0.000000 9 H 3.427367 3.671455 2.489795 0.000000 10 C 4.243986 1.087436 4.621149 2.698424 0.000000 11 C 3.737327 2.694936 5.321902 4.617590 2.817698 12 H 2.143366 4.936630 4.304326 4.990940 4.631000 13 H 1.087504 6.007835 2.470246 4.306602 5.329826 14 H 4.073245 3.740721 5.922371 5.551886 3.889469 15 S 4.984812 2.537805 5.663630 4.165037 2.199842 16 O 4.496054 2.887802 5.737578 4.749590 2.785450 17 O 6.342838 2.856927 6.846556 5.007127 2.843801 18 H 4.618395 2.142546 6.008919 4.921816 2.678753 19 H 4.866317 1.780006 4.770445 2.459029 1.084607 11 12 13 14 15 11 C 0.000000 12 H 2.713113 0.000000 13 H 4.631847 2.493454 0.000000 14 H 1.087918 2.495360 4.789873 0.000000 15 S 2.950051 4.931534 5.965254 3.673814 0.000000 16 O 1.819148 3.847148 5.397545 2.258816 1.521319 17 O 4.013206 6.279736 7.352056 4.734974 1.436968 18 H 1.088640 3.706097 5.564416 1.825054 3.021029 19 H 3.900893 5.569409 5.929426 4.968393 2.711941 16 17 18 19 16 O 0.000000 17 O 2.659881 0.000000 18 H 2.178027 3.733693 0.000000 19 H 3.674846 3.004171 3.714094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0834736 0.7040540 0.5985255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0241697281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.166027937601E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-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 0.001956940 0.002807829 -0.000001581 2 6 -0.002261940 0.001761095 0.002965538 3 6 0.003789136 0.001469144 -0.005700206 4 6 0.001884608 -0.005609474 -0.005634506 5 6 -0.003971016 -0.000281124 0.003185516 6 6 0.000381394 -0.003020949 0.000946266 7 1 0.001083333 -0.000852431 0.001050007 8 1 -0.000123847 -0.000028957 -0.000015838 9 1 -0.000053819 0.000109864 0.000045685 10 6 -0.017414191 0.007158065 -0.017833205 11 6 -0.030133018 -0.008648247 -0.024483580 12 1 -0.000234092 -0.000083751 0.000091019 13 1 -0.000095310 0.000151874 0.000055894 14 1 -0.001520098 -0.000602168 -0.001743270 15 16 0.017850657 -0.014726478 0.018934640 16 8 0.028370877 0.017217934 0.025465620 17 8 -0.000264183 0.002381882 0.002474437 18 1 0.001257348 0.000468550 0.001144778 19 1 -0.000502777 0.000327341 -0.000947214 ------------------------------------------------------------------- Cartesian Forces: Max 0.030133018 RMS 0.009463132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004944 at pt 27 Maximum DWI gradient std dev = 0.004458839 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61498 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772226 -1.127482 -0.431269 2 6 0 1.604105 -1.546391 0.154588 3 6 0 0.644881 -0.594906 0.641043 4 6 0 0.936244 0.789893 0.508341 5 6 0 2.159709 1.195978 -0.114493 6 6 0 3.058361 0.262312 -0.569795 7 1 0 -1.157638 -0.502178 1.860385 8 1 0 3.500337 -1.848837 -0.803077 9 1 0 1.381064 -2.606615 0.260182 10 6 0 -0.661276 -1.011637 1.036817 11 6 0 -0.122093 1.729054 0.760301 12 1 0 2.361330 2.261473 -0.223919 13 1 0 3.991255 0.561717 -1.041912 14 1 0 0.009895 2.766766 0.457304 15 16 0 -1.902279 -0.187383 -0.550300 16 8 0 -1.319926 1.230724 -0.450444 17 8 0 -3.205509 -0.638815 -0.141546 18 1 0 -0.778328 1.602608 1.621133 19 1 0 -0.876044 -2.074557 1.081454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372304 0.000000 3 C 2.441125 1.435992 0.000000 4 C 2.816030 2.455484 1.421327 0.000000 5 C 2.423631 2.810993 2.464306 1.431675 0.000000 6 C 1.425690 2.431254 2.832991 2.438052 1.373538 7 H 4.592006 3.409890 2.178180 2.807456 4.217661 8 H 1.090293 2.145761 3.436780 3.906058 3.397400 9 H 2.145057 1.088564 2.175774 3.434489 3.899535 10 C 3.735992 2.489226 1.427006 2.465130 3.762583 11 C 4.237537 3.751691 2.450155 1.437213 2.501210 12 H 3.420065 3.900831 3.442856 2.175459 1.089911 13 H 2.170785 3.402089 3.920247 3.433430 2.148710 14 H 4.856460 4.608304 3.426048 2.183748 2.723238 15 S 4.769586 3.826029 2.841372 3.183237 4.313161 16 O 4.723051 4.077792 2.895641 2.490764 3.495987 17 O 6.004669 4.903446 3.929361 4.429185 5.670340 18 H 4.926680 4.212237 2.795562 2.199674 3.436539 19 H 4.061423 2.699849 2.167150 3.437720 4.619792 6 7 8 9 10 6 C 0.000000 7 H 4.925938 0.000000 8 H 2.169496 5.532111 0.000000 9 H 3.425336 3.665285 2.489189 0.000000 10 C 4.247334 1.088204 4.626569 2.705231 0.000000 11 C 3.746434 2.694612 5.326110 4.616018 2.806878 12 H 2.145257 4.936114 4.304348 4.989344 4.630210 13 H 1.087580 6.005522 2.471601 4.306607 5.333160 14 H 4.076808 3.744030 5.922460 5.549071 3.881061 15 S 4.981019 2.542634 5.657966 4.158113 2.176792 16 O 4.485695 2.892960 5.730880 4.746104 2.770189 17 O 6.342830 2.867084 6.846178 5.007023 2.828543 18 H 4.617005 2.152032 6.008014 4.922674 2.681306 19 H 4.864887 1.777190 4.770233 2.460104 1.085319 11 12 13 14 15 11 C 0.000000 12 H 2.723884 0.000000 13 H 4.640072 2.492978 0.000000 14 H 1.089070 2.499726 4.791776 0.000000 15 S 2.925657 4.927654 5.961256 3.660420 0.000000 16 O 1.774554 3.829543 5.385726 2.225277 1.536273 17 O 3.990938 6.277591 7.351554 4.721804 1.438500 18 H 1.089800 3.700779 5.560951 1.825118 3.030257 19 H 3.890892 5.566484 5.928678 4.961135 2.697630 16 17 18 19 16 O 0.000000 17 O 2.673204 0.000000 18 H 2.173260 3.744626 0.000000 19 H 3.669963 2.997248 3.717842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934599 0.7059168 0.5993192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2598745010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.220838212715E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.84D-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 0.002320696 0.003132727 0.000056639 2 6 -0.002534749 0.001880862 0.003436760 3 6 0.003812842 0.000958058 -0.006718694 4 6 0.001768652 -0.005622930 -0.006751435 5 6 -0.004402405 -0.000209644 0.003779689 6 6 0.000459158 -0.003448358 0.001181166 7 1 0.001218130 -0.000973656 0.001101050 8 1 -0.000145405 -0.000041290 -0.000023558 9 1 -0.000044651 0.000109886 0.000043863 10 6 -0.019681127 0.008208634 -0.020338201 11 6 -0.034689889 -0.010308204 -0.028514671 12 1 -0.000259311 -0.000087413 0.000102510 13 1 -0.000119569 0.000180380 0.000051812 14 1 -0.001648265 -0.000659635 -0.001860635 15 16 0.020770241 -0.017774976 0.021944634 16 8 0.032681673 0.020847016 0.029567008 17 8 -0.000337300 0.002837447 0.002931367 18 1 0.001451887 0.000594015 0.001153037 19 1 -0.000620608 0.000377082 -0.001142340 ------------------------------------------------------------------- Cartesian Forces: Max 0.034689889 RMS 0.010966331 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 = 0.000006884 at pt 28 Maximum DWI gradient std dev = 0.003719261 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.88419 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.773504 -1.125796 -0.431212 2 6 0 1.602737 -1.545410 0.156467 3 6 0 0.646828 -0.594516 0.637308 4 6 0 0.937097 0.786972 0.504566 5 6 0 2.157334 1.195896 -0.112402 6 6 0 3.058612 0.260444 -0.569116 7 1 0 -1.150099 -0.508241 1.867519 8 1 0 3.499415 -1.849140 -0.803236 9 1 0 1.380852 -2.605977 0.260454 10 6 0 -0.671926 -1.007202 1.025713 11 6 0 -0.140965 1.723375 0.744606 12 1 0 2.359704 2.260963 -0.223253 13 1 0 3.990449 0.562903 -1.041586 14 1 0 -0.000523 2.762566 0.445585 15 16 0 -1.897973 -0.191096 -0.545768 16 8 0 -1.306579 1.239420 -0.438298 17 8 0 -3.205637 -0.637610 -0.140327 18 1 0 -0.769520 1.606492 1.628841 19 1 0 -0.880251 -2.072111 1.073816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375550 0.000000 3 C 2.438595 1.431492 0.000000 4 C 2.811895 2.450358 1.417881 0.000000 5 C 2.423130 2.809737 2.459526 1.427181 0.000000 6 C 1.421958 2.430463 2.828979 2.435335 1.376939 7 H 4.589139 3.403164 2.179405 2.809199 4.214650 8 H 1.090218 2.147248 3.433148 3.901911 3.398629 9 H 2.146816 1.088508 2.174117 3.430541 3.898228 10 C 3.742684 2.493862 1.435368 2.465686 3.762134 11 C 4.241987 3.751181 2.450460 1.447994 2.508959 12 H 3.418277 3.899443 3.439225 2.173978 1.089775 13 H 2.169152 3.403158 3.916390 3.429833 2.150436 14 H 4.856270 4.605723 3.424299 2.187597 2.724363 15 S 4.765447 3.818674 2.835213 3.177647 4.307791 16 O 4.716076 4.071012 2.887222 2.475436 3.479482 17 O 6.006085 4.902310 3.930402 4.428042 5.667801 18 H 4.925671 4.210697 2.798860 2.201851 3.430304 19 H 4.063317 2.698921 2.169285 3.435281 4.616698 6 7 8 9 10 6 C 0.000000 7 H 4.923547 0.000000 8 H 2.167825 5.527108 0.000000 9 H 3.423366 3.659080 2.488484 0.000000 10 C 4.250567 1.089150 4.631847 2.712121 0.000000 11 C 3.755440 2.694326 5.330202 4.614501 2.795888 12 H 2.147131 4.935436 4.304448 4.987908 4.629427 13 H 1.087671 6.002956 2.473030 4.306636 5.336356 14 H 4.080263 3.747212 5.922581 5.546506 3.872787 15 S 4.977165 2.546341 5.652186 4.151185 2.153781 16 O 4.475534 2.897515 5.724506 4.743166 2.755616 17 O 6.342805 2.876355 6.845800 5.007092 2.813528 18 H 4.614917 2.161921 6.006680 4.923563 2.684154 19 H 4.863608 1.774393 4.770170 2.461536 1.086161 11 12 13 14 15 11 C 0.000000 12 H 2.734794 0.000000 13 H 4.648200 2.492470 0.000000 14 H 1.090438 2.503921 4.793543 0.000000 15 S 2.901265 4.923863 5.957170 3.647906 0.000000 16 O 1.729777 3.812011 5.374025 2.192488 1.551668 17 O 3.968572 6.275477 7.350997 4.709272 1.440049 18 H 1.091153 3.694675 5.556758 1.824269 3.038692 19 H 3.880804 5.563742 5.928065 4.954059 2.682728 16 17 18 19 16 O 0.000000 17 O 2.686717 0.000000 18 H 2.167080 3.755078 0.000000 19 H 3.665308 2.989875 3.721885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032537 0.7077871 0.6000842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4995063100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.282013825649E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-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 0.002530245 0.003214223 0.000194416 2 6 -0.002613995 0.001829336 0.003702220 3 6 0.003276156 0.000269649 -0.007492793 4 6 0.001204687 -0.005130403 -0.007652012 5 6 -0.004567870 -0.000112207 0.004158383 6 6 0.000487474 -0.003582521 0.001436997 7 1 0.001254974 -0.001035333 0.001022151 8 1 -0.000156073 -0.000051429 -0.000023368 9 1 -0.000024583 0.000098293 0.000046446 10 6 -0.020867794 0.008858885 -0.022042098 11 6 -0.037219922 -0.011550519 -0.031122873 12 1 -0.000270852 -0.000082992 0.000116119 13 1 -0.000138570 0.000202711 0.000053317 14 1 -0.001684756 -0.000680938 -0.001878971 15 16 0.023186836 -0.020050297 0.024333905 16 8 0.035067453 0.023343413 0.032186170 17 8 -0.000266081 0.003365972 0.003276019 18 1 0.001546078 0.000680267 0.001016022 19 1 -0.000743410 0.000413892 -0.001330052 ------------------------------------------------------------------- Cartesian Forces: Max 0.037219922 RMS 0.011932568 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 = 0.000007630 at pt 19 Maximum DWI gradient std dev = 0.003118894 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.15340 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774781 -1.124213 -0.431070 2 6 0 1.601442 -1.544541 0.158331 3 6 0 0.648287 -0.594512 0.633438 4 6 0 0.937529 0.784543 0.500594 5 6 0 2.155057 1.195868 -0.110285 6 6 0 3.058852 0.258675 -0.568341 7 1 0 -1.142979 -0.514213 1.873474 8 1 0 3.498508 -1.849473 -0.803357 9 1 0 1.380791 -2.605469 0.260749 10 6 0 -0.682373 -1.002765 1.014515 11 6 0 -0.159613 1.717496 0.728803 12 1 0 2.358126 2.260520 -0.222526 13 1 0 3.989599 0.564143 -1.041248 14 1 0 -0.010363 2.758538 0.434631 15 16 0 -1.893484 -0.194969 -0.541079 16 8 0 -1.293403 1.248370 -0.426095 17 8 0 -3.205702 -0.636255 -0.139062 18 1 0 -0.760825 1.610576 1.634946 19 1 0 -0.884962 -2.069619 1.065503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378693 0.000000 3 C 2.436337 1.427160 0.000000 4 C 2.808353 2.445927 1.415309 0.000000 5 C 2.422754 2.808645 2.455390 1.422933 0.000000 6 C 1.418421 2.429749 2.825424 2.432935 1.380214 7 H 4.586052 3.396342 2.180085 2.810708 4.211499 8 H 1.090128 2.148648 3.429733 3.898326 3.399898 9 H 2.148475 1.088460 2.172420 3.427272 3.897091 10 C 3.749184 2.498476 1.443103 2.466306 3.761671 11 C 4.246326 3.750685 2.450954 1.458150 2.516717 12 H 3.416652 3.898219 3.436194 2.172443 1.089642 13 H 2.167635 3.404237 3.912981 3.426512 2.152048 14 H 4.856153 4.603341 3.422906 2.190777 2.725421 15 S 4.761123 3.811171 2.828378 3.171617 4.302406 16 O 4.709491 4.064731 2.879059 2.459867 3.463289 17 O 6.007458 4.901231 3.930869 4.426532 5.665266 18 H 4.924226 4.208974 2.801969 2.203064 3.423475 19 H 4.065371 2.698309 2.171054 3.433196 4.613848 6 7 8 9 10 6 C 0.000000 7 H 4.920894 0.000000 8 H 2.166291 5.521933 0.000000 9 H 3.421491 3.652896 2.487685 0.000000 10 C 4.253636 1.090253 4.636954 2.719094 0.000000 11 C 3.764208 2.694031 5.334101 4.613020 2.784731 12 H 2.148951 4.934581 4.304635 4.986642 4.628599 13 H 1.087769 6.000151 2.474530 4.306683 5.339352 14 H 4.083546 3.750198 5.922715 5.544197 3.864616 15 S 4.973144 2.548576 5.646215 4.144191 2.130539 16 O 4.465631 2.901265 5.718512 4.740796 2.741591 17 O 6.342698 2.884445 6.845409 5.007352 2.798618 18 H 4.612162 2.172019 6.004930 4.924427 2.687125 19 H 4.862516 1.771631 4.770316 2.463413 1.087115 11 12 13 14 15 11 C 0.000000 12 H 2.745708 0.000000 13 H 4.656100 2.491929 0.000000 14 H 1.092053 2.507911 4.795132 0.000000 15 S 2.876879 4.920070 5.952905 3.636119 0.000000 16 O 1.685037 3.794674 5.362527 2.160474 1.567337 17 O 3.946137 6.273313 7.350323 4.697226 1.441620 18 H 1.092695 3.687883 5.551898 1.822571 3.045980 19 H 3.870625 5.561182 5.927600 4.947122 2.666933 16 17 18 19 16 O 0.000000 17 O 2.700201 0.000000 18 H 2.159334 3.764676 0.000000 19 H 3.660702 2.981836 3.726059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129800 0.7096930 0.6008365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7472610259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.346411783811E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002580507 0.003079444 0.000408568 2 6 -0.002522455 0.001629619 0.003762542 3 6 0.002311900 -0.000426510 -0.008043486 4 6 0.000301261 -0.004350877 -0.008315698 5 6 -0.004506037 -0.000009384 0.004314657 6 6 0.000465358 -0.003440709 0.001706977 7 1 0.001200392 -0.001041825 0.000843462 8 1 -0.000154710 -0.000057568 -0.000013506 9 1 0.000003529 0.000077790 0.000055964 10 6 -0.021069302 0.009098467 -0.022975803 11 6 -0.037546501 -0.012172056 -0.032051225 12 1 -0.000269598 -0.000072569 0.000134021 13 1 -0.000150381 0.000217593 0.000063096 14 1 -0.001627150 -0.000661744 -0.001806699 15 16 0.025052093 -0.021502742 0.026058676 16 8 0.035296509 0.024520104 0.033062652 17 8 -0.000042911 0.003959845 0.003509248 18 1 0.001536182 0.000718725 0.000780240 19 1 -0.000858688 0.000434398 -0.001493686 ------------------------------------------------------------------- Cartesian Forces: Max 0.037546501 RMS 0.012315456 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 = 0.000007770 at pt 29 Maximum DWI gradient std dev = 0.002779176 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.42261 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776047 -1.122742 -0.430805 2 6 0 1.600228 -1.543800 0.160177 3 6 0 0.649186 -0.594839 0.629343 4 6 0 0.937452 0.782546 0.496353 5 6 0 2.152860 1.195889 -0.108145 6 6 0 3.059068 0.257037 -0.567429 7 1 0 -1.136395 -0.520101 1.878142 8 1 0 3.497642 -1.849823 -0.803386 9 1 0 1.380909 -2.605101 0.261125 10 6 0 -0.692703 -0.998303 1.003032 11 6 0 -0.177881 1.711488 0.712982 12 1 0 2.356584 2.260148 -0.221677 13 1 0 3.988708 0.565448 -1.040826 14 1 0 -0.019597 2.754722 0.424358 15 16 0 -1.888700 -0.199040 -0.536131 16 8 0 -1.280550 1.257507 -0.413905 17 8 0 -3.205658 -0.634669 -0.137729 18 1 0 -0.752398 1.614768 1.639430 19 1 0 -0.890301 -2.067060 1.056322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381702 0.000000 3 C 2.434364 1.423068 0.000000 4 C 2.805383 2.442165 1.413497 0.000000 5 C 2.422503 2.807720 2.451862 1.418973 0.000000 6 C 1.415117 2.429123 2.822319 2.430853 1.383329 7 H 4.582751 3.389464 2.180226 2.811952 4.208224 8 H 1.090029 2.149950 3.426572 3.895287 3.401200 9 H 2.150015 1.088417 2.170750 3.424637 3.896125 10 C 3.755476 2.503099 1.450205 2.466892 3.761173 11 C 4.250505 3.750222 2.451567 1.467593 2.524370 12 H 3.415206 3.897167 3.433715 2.170900 1.089514 13 H 2.166255 3.405316 3.910005 3.423479 2.153529 14 H 4.856095 4.601186 3.421820 2.193309 2.726369 15 S 4.756488 3.803399 2.820612 3.164913 4.296883 16 O 4.703387 4.059036 2.871138 2.444113 3.447548 17 O 6.008736 4.900185 3.930625 4.424469 5.662644 18 H 4.922373 4.207088 2.804831 2.203364 3.416138 19 H 4.067602 2.698075 2.172502 3.431400 4.611252 6 7 8 9 10 6 C 0.000000 7 H 4.917994 0.000000 8 H 2.164920 5.516616 0.000000 9 H 3.419730 3.646750 2.486803 0.000000 10 C 4.256526 1.091493 4.641899 2.726187 0.000000 11 C 3.772628 2.693758 5.337769 4.611609 2.773470 12 H 2.150694 4.933551 4.304911 4.985548 4.627696 13 H 1.087866 5.997122 2.476097 4.306747 5.342124 14 H 4.086594 3.753024 5.922851 5.542181 3.856570 15 S 4.968842 2.549070 5.639964 4.137039 2.106716 16 O 4.456096 2.904160 5.712995 4.739069 2.727995 17 O 6.342443 2.891144 6.844993 5.007823 2.783614 18 H 4.608789 2.182223 6.002798 4.925243 2.690113 19 H 4.861637 1.768907 4.770718 2.465811 1.088176 11 12 13 14 15 11 C 0.000000 12 H 2.756471 0.000000 13 H 4.663659 2.491354 0.000000 14 H 1.093936 2.511613 4.796477 0.000000 15 S 2.852595 4.916190 5.948368 3.625024 0.000000 16 O 1.640685 3.777695 5.351360 2.129398 1.583135 17 O 3.923722 6.271009 7.349474 4.685606 1.443218 18 H 1.094409 3.680490 5.546434 1.820136 3.051909 19 H 3.860421 5.558802 5.927298 4.940353 2.649945 16 17 18 19 16 O 0.000000 17 O 2.713420 0.000000 18 H 2.150061 3.773161 0.000000 19 H 3.656038 2.972942 3.730266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227412 0.7116610 0.6015894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0060073727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410799169811E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.61D-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 0.002488319 0.002781087 0.000688010 2 6 -0.002306977 0.001320755 0.003641820 3 6 0.001093450 -0.001006286 -0.008419166 4 6 -0.000776149 -0.003495854 -0.008747678 5 6 -0.004274744 0.000082037 0.004268133 6 6 0.000398962 -0.003077936 0.001982703 7 1 0.001072883 -0.001005229 0.000603546 8 1 -0.000141376 -0.000058469 0.000007044 9 1 0.000035887 0.000051684 0.000073726 10 6 -0.020455611 0.008943280 -0.023203116 11 6 -0.035666511 -0.011991811 -0.031146355 12 1 -0.000257271 -0.000058509 0.000157648 13 1 -0.000153945 0.000224407 0.000082579 14 1 -0.001478854 -0.000599621 -0.001654804 15 16 0.026328149 -0.022197915 0.027081784 16 8 0.033295695 0.024341557 0.032047977 17 8 0.000315246 0.004601078 0.003649875 18 1 0.001435841 0.000710392 0.000504372 19 1 -0.000952994 0.000435353 -0.001618099 ------------------------------------------------------------------- Cartesian Forces: Max 0.035666511 RMS 0.012115453 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= -0.0011036779 Current lowest Hessian eigenvalue = 0.0002120726 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007732 at pt 29 Maximum DWI gradient std dev = 0.002568585 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.69181 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777296 -1.121385 -0.430365 2 6 0 1.599087 -1.543202 0.162013 3 6 0 0.649455 -0.595450 0.624880 4 6 0 0.936793 0.780893 0.491730 5 6 0 2.150708 1.195952 -0.105968 6 6 0 3.059251 0.255551 -0.566326 7 1 0 -1.130427 -0.525973 1.881441 8 1 0 3.496848 -1.850176 -0.803251 9 1 0 1.381235 -2.604885 0.261659 10 6 0 -0.703060 -0.993790 0.991014 11 6 0 -0.195556 1.705492 0.697307 12 1 0 2.355067 2.259848 -0.220615 13 1 0 3.987779 0.566838 -1.040231 14 1 0 -0.028125 2.751205 0.414732 15 16 0 -1.883481 -0.203390 -0.530803 16 8 0 -1.268246 1.266787 -0.401860 17 8 0 -3.205451 -0.632745 -0.136286 18 1 0 -0.744332 1.619009 1.642373 19 1 0 -0.896403 -2.064428 1.046045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384564 0.000000 3 C 2.432665 1.419254 0.000000 4 C 2.802922 2.439009 1.412308 0.000000 5 C 2.422374 2.806967 2.448882 1.415312 0.000000 6 C 1.412068 2.428594 2.819626 2.429053 1.386266 7 H 4.579221 3.382519 2.179851 2.812933 4.204839 8 H 1.089925 2.151154 3.423675 3.892735 3.402527 9 H 2.151430 1.088374 2.169161 3.422565 3.895330 10 C 3.761579 2.507784 1.456717 2.467368 3.760629 11 C 4.254495 3.749840 2.452269 1.476265 2.531766 12 H 3.413943 3.896293 3.431720 2.169388 1.089395 13 H 2.165018 3.406392 3.907419 3.420708 2.154869 14 H 4.856082 4.599306 3.421020 2.195250 2.727133 15 S 4.751384 3.795178 2.811597 3.157267 4.291075 16 O 4.697935 4.054084 2.863512 2.428332 3.432465 17 O 6.009867 4.899132 3.929511 4.421646 5.659813 18 H 4.920149 4.205075 2.807448 2.202861 3.408362 19 H 4.070034 2.698270 2.173695 3.429828 4.608914 6 7 8 9 10 6 C 0.000000 7 H 4.914849 0.000000 8 H 2.163726 5.511149 0.000000 9 H 3.418097 3.640607 2.485847 0.000000 10 C 4.259242 1.092866 4.646721 2.733473 0.000000 11 C 3.780591 2.693621 5.341190 4.610359 2.762236 12 H 2.152347 4.932353 4.305279 4.984632 4.626699 13 H 1.087957 5.993867 2.477727 4.306833 5.344670 14 H 4.089334 3.755823 5.922975 5.540526 3.848718 15 S 4.964120 2.547562 5.633301 4.129594 2.081839 16 O 4.447120 2.906277 5.708126 4.738128 2.714727 17 O 6.341962 2.896264 6.844545 5.008531 2.768233 18 H 4.604847 2.192526 6.000328 4.926021 2.693082 19 H 4.860991 1.766210 4.771421 2.468803 1.089346 11 12 13 14 15 11 C 0.000000 12 H 2.766870 0.000000 13 H 4.670746 2.490744 0.000000 14 H 1.096083 2.514896 4.797485 0.000000 15 S 2.828635 4.912133 5.943439 3.614694 0.000000 16 O 1.597277 3.761305 5.340717 2.099576 1.598925 17 O 3.901499 6.268457 7.348379 4.674413 1.444850 18 H 1.096259 3.672557 5.540425 1.817120 3.056386 19 H 3.850338 5.556603 5.927170 4.933841 2.631394 16 17 18 19 16 O 0.000000 17 O 2.726080 0.000000 18 H 2.139495 3.780361 0.000000 19 H 3.651259 2.962993 3.734493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326243 0.7137209 0.6023549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2775254058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.472032086400E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002277144 0.002373861 0.001020359 2 6 -0.002018262 0.000943966 0.003367640 3 6 -0.000222645 -0.001405206 -0.008666461 4 6 -0.001859362 -0.002715359 -0.008952769 5 6 -0.003923893 0.000148802 0.004042946 6 6 0.000297569 -0.002558129 0.002254322 7 1 0.000894303 -0.000939671 0.000338400 8 1 -0.000116536 -0.000053373 0.000039400 9 1 0.000068523 0.000023147 0.000100075 10 6 -0.019177435 0.008409960 -0.022765784 11 6 -0.031665595 -0.010875682 -0.028333256 12 1 -0.000235517 -0.000042846 0.000187808 13 1 -0.000148406 0.000222707 0.000112552 14 1 -0.001247967 -0.000494617 -0.001434749 15 16 0.026959866 -0.022234081 0.027332919 16 8 0.029086172 0.022853866 0.029078056 17 8 0.000777674 0.005267300 0.003725023 18 1 0.001267412 0.000661819 0.000243844 19 1 -0.001013045 0.000413537 -0.001690326 ------------------------------------------------------------------- Cartesian Forces: Max 0.031665595 RMS 0.011360653 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 = 0.000007636 at pt 29 Maximum DWI gradient std dev = 0.002593634 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 2.96098 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778529 -1.120137 -0.429671 2 6 0 1.598001 -1.542768 0.163850 3 6 0 0.648985 -0.596309 0.619817 4 6 0 0.935459 0.779481 0.486553 5 6 0 2.148554 1.196050 -0.103734 6 6 0 3.059386 0.254236 -0.564949 7 1 0 -1.125147 -0.531978 1.883269 8 1 0 3.496177 -1.850510 -0.802830 9 1 0 1.381810 -2.604841 0.262462 10 6 0 -0.713641 -0.989198 0.978122 11 6 0 -0.212289 1.699762 0.682081 12 1 0 2.353561 2.259621 -0.219205 13 1 0 3.986825 0.568338 -1.039325 14 1 0 -0.035751 2.748139 0.405781 15 16 0 -1.877630 -0.208160 -0.524930 16 8 0 -1.256874 1.276174 -0.390193 17 8 0 -3.205004 -0.630319 -0.134660 18 1 0 -0.736655 1.623282 1.643950 19 1 0 -0.903430 -2.061736 1.034352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387274 0.000000 3 C 2.431209 1.415741 0.000000 4 C 2.800879 2.436378 1.411603 0.000000 5 C 2.422360 2.806391 2.446382 1.411938 0.000000 6 C 1.409285 2.428172 2.817291 2.427469 1.389010 7 H 4.575403 3.375445 2.178989 2.813688 4.201355 8 H 1.089821 2.152266 3.421030 3.890583 3.403872 9 H 2.152723 1.088330 2.167703 3.420977 3.894711 10 C 3.767529 2.512602 1.462701 2.467670 3.760038 11 C 4.258264 3.749628 2.453082 1.484073 2.538663 12 H 3.412867 3.895608 3.430141 2.167930 1.089286 13 H 2.163933 3.407474 3.905167 3.418145 2.156059 14 H 4.856101 4.597778 3.420527 2.196677 2.727596 15 S 4.745587 3.786239 2.800873 3.148333 4.284784 16 O 4.693437 4.050150 2.856329 2.412823 3.418395 17 O 6.010792 4.898012 3.927292 4.417791 5.656604 18 H 4.917598 4.202997 2.809881 2.201711 3.400200 19 H 4.072688 2.698936 2.174697 3.428427 4.606844 6 7 8 9 10 6 C 0.000000 7 H 4.911438 0.000000 8 H 2.162713 5.505478 0.000000 9 H 3.416606 3.634365 2.484836 0.000000 10 C 4.261799 1.094385 4.651475 2.741056 0.000000 11 C 3.787940 2.693850 5.344353 4.609429 2.751273 12 H 2.153903 4.931007 4.305736 4.983904 4.625596 13 H 1.088042 5.990368 2.479413 4.306950 5.346998 14 H 4.091668 3.758846 5.923076 5.539352 3.841198 15 S 4.958784 2.543720 5.626042 4.121652 2.055251 16 O 4.439032 2.907817 5.704202 4.738238 2.701722 17 O 6.341149 2.899571 6.844059 5.009521 2.752084 18 H 4.600375 2.203030 5.997568 4.926807 2.696091 19 H 4.860597 1.763513 4.772462 2.472468 1.090651 11 12 13 14 15 11 C 0.000000 12 H 2.776570 0.000000 13 H 4.677169 2.490098 0.000000 14 H 1.098454 2.517552 4.798019 0.000000 15 S 2.805424 4.907788 5.937961 3.605336 0.000000 16 O 1.555750 3.745884 5.330927 2.071569 1.614540 17 O 3.879780 6.265504 7.346945 4.663713 1.446531 18 H 1.098181 3.664111 5.533908 1.813735 3.059419 19 H 3.840656 5.554594 5.927226 4.927765 2.610780 16 17 18 19 16 O 0.000000 17 O 2.737741 0.000000 18 H 2.128110 3.786148 0.000000 19 H 3.646354 2.951743 3.738820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1426967 0.7159102 0.6031446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5622345605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.527217813631E-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=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-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 0.001970132 0.001905721 0.001394122 2 6 -0.001703058 0.000537417 0.002960342 3 6 -0.001506716 -0.001605171 -0.008815057 4 6 -0.002799847 -0.002090573 -0.008919763 5 6 -0.003485386 0.000180929 0.003656976 6 6 0.000173579 -0.001943719 0.002508772 7 1 0.000686673 -0.000858823 0.000078887 8 1 -0.000080504 -0.000042045 0.000085402 9 1 0.000097435 -0.000004981 0.000134342 10 6 -0.017325884 0.007498298 -0.021650391 11 6 -0.025754161 -0.008779520 -0.023675930 12 1 -0.000205367 -0.000027182 0.000224509 13 1 -0.000132517 0.000211759 0.000153582 14 1 -0.000948869 -0.000352041 -0.001159220 15 16 0.026851666 -0.021687346 0.026679685 16 8 0.022826792 0.020177364 0.024233114 17 8 0.001304584 0.005932323 0.003765113 18 1 0.001056405 0.000582575 0.000043273 19 1 -0.001024957 0.000365014 -0.001697759 ------------------------------------------------------------------- Cartesian Forces: Max 0.026851666 RMS 0.010118974 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002955112 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 3.23008 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779747 -1.118997 -0.428585 2 6 0 1.596934 -1.542534 0.165693 3 6 0 0.647593 -0.597397 0.613781 4 6 0 0.933321 0.778194 0.480566 5 6 0 2.146345 1.196174 -0.101419 6 6 0 3.059458 0.253122 -0.563163 7 1 0 -1.120654 -0.538375 1.883447 8 1 0 3.495724 -1.850785 -0.801890 9 1 0 1.382691 -2.605008 0.263714 10 6 0 -0.724662 -0.984542 0.963935 11 6 0 -0.227457 1.694737 0.667851 12 1 0 2.352062 2.259475 -0.217220 13 1 0 3.985880 0.569975 -1.037875 14 1 0 -0.042113 2.745781 0.397651 15 16 0 -1.870868 -0.213571 -0.518311 16 8 0 -1.247110 1.285613 -0.379324 17 8 0 -3.204202 -0.627126 -0.132724 18 1 0 -0.729350 1.627604 1.644433 19 1 0 -0.911557 -2.059062 1.020811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389819 0.000000 3 C 2.429954 1.412557 0.000000 4 C 2.799138 2.434195 1.411253 0.000000 5 C 2.422447 2.806015 2.444313 1.408844 0.000000 6 C 1.406791 2.427878 2.815257 2.426011 1.391521 7 H 4.571186 3.368130 2.177667 2.814292 4.197813 8 H 1.089722 2.153285 3.418619 3.888718 3.405208 9 H 2.153897 1.088283 2.166430 3.419797 3.894288 10 C 3.773337 2.517609 1.468187 2.467750 3.759413 11 C 4.261754 3.749732 2.454081 1.490816 2.544657 12 H 3.411988 3.895140 3.428921 2.166547 1.089192 13 H 2.163011 3.408568 3.903189 3.415719 2.157073 14 H 4.856137 4.596730 3.420416 2.197668 2.727582 15 S 4.738783 3.776196 2.787759 3.137647 4.277754 16 O 4.690432 4.047721 2.849892 2.398159 3.405990 17 O 6.011416 4.896727 3.923580 4.412499 5.652766 18 H 4.914772 4.200958 2.812267 2.200128 3.391719 19 H 4.075561 2.700103 2.175566 3.427165 4.605076 6 7 8 9 10 6 C 0.000000 7 H 4.907719 0.000000 8 H 2.161884 5.499491 0.000000 9 H 3.415287 3.627843 2.483802 0.000000 10 C 4.264201 1.096074 4.656197 2.749028 0.000000 11 C 3.794399 2.694859 5.347237 4.609091 2.741061 12 H 2.155351 4.929556 4.306279 4.983390 4.624393 13 H 1.088120 5.986589 2.481133 4.307116 5.349110 14 H 4.093440 3.762515 5.923141 5.538858 3.834300 15 S 4.952568 2.537077 5.617935 4.112929 2.026139 16 O 4.432422 2.909133 5.701756 4.739861 2.689033 17 O 6.339839 2.900689 6.843547 5.010866 2.734690 18 H 4.595406 2.213980 5.994576 4.927688 2.699335 19 H 4.860466 1.760782 4.773861 2.476859 1.092134 11 12 13 14 15 11 C 0.000000 12 H 2.784995 0.000000 13 H 4.682606 2.489427 0.000000 14 H 1.100933 2.519253 4.797874 0.000000 15 S 2.783778 4.903035 5.931727 3.597373 0.000000 16 O 1.517778 3.732121 5.322594 2.046411 1.629707 17 O 3.859143 6.261923 7.345041 4.653666 1.448270 18 H 1.100053 3.655150 5.526912 1.810271 3.061119 19 H 3.831916 5.552810 5.927471 4.922476 2.587472 16 17 18 19 16 O 0.000000 17 O 2.747652 0.000000 18 H 2.116749 3.790381 0.000000 19 H 3.641404 2.938929 3.743476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1529643 0.7182760 0.6039685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8576245327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.574057422224E-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=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.71D-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 0.001593066 0.001419561 0.001795152 2 6 -0.001405781 0.000137999 0.002430633 3 6 -0.002634689 -0.001617312 -0.008865791 4 6 -0.003473374 -0.001640190 -0.008616329 5 6 -0.002976552 0.000172852 0.003122528 6 6 0.000046478 -0.001300633 0.002725990 7 1 0.000473286 -0.000775319 -0.000145316 8 1 -0.000033435 -0.000025074 0.000147757 9 1 0.000118192 -0.000029927 0.000173895 10 6 -0.014926610 0.006181577 -0.019768967 11 6 -0.018462118 -0.005850073 -0.017572782 12 1 -0.000167211 -0.000012872 0.000265934 13 1 -0.000104240 0.000190222 0.000205897 14 1 -0.000608719 -0.000186841 -0.000848078 15 16 0.025847174 -0.020572467 0.024904058 16 8 0.015014864 0.016578996 0.017937909 17 8 0.001842863 0.006560198 0.003802232 18 1 0.000829410 0.000484832 -0.000069146 19 1 -0.000972604 0.000284472 -0.001625574 ------------------------------------------------------------------- Cartesian Forces: Max 0.025847174 RMS 0.008540522 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 = 0.000006469 at pt 29 Maximum DWI gradient std dev = 0.003683218 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 3.49895 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780933 -1.117978 -0.426880 2 6 0 1.595832 -1.542567 0.167494 3 6 0 0.644999 -0.598704 0.606238 4 6 0 0.930210 0.776913 0.473464 5 6 0 2.144043 1.196306 -0.099037 6 6 0 3.059451 0.252262 -0.560766 7 1 0 -1.117109 -0.545561 1.881745 8 1 0 3.495690 -1.850934 -0.799978 9 1 0 1.383940 -2.605445 0.265684 10 6 0 -0.736182 -0.980024 0.948142 11 6 0 -0.240001 1.691146 0.655551 12 1 0 2.350614 2.259425 -0.214314 13 1 0 3.985060 0.571745 -1.035470 14 1 0 -0.046603 2.744527 0.390680 15 16 0 -1.862889 -0.219892 -0.510809 16 8 0 -1.240114 1.294957 -0.369957 17 8 0 -3.202873 -0.622749 -0.130265 18 1 0 -0.722397 1.632011 1.644228 19 1 0 -0.920788 -2.056676 1.005055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392129 0.000000 3 C 2.428825 1.409772 0.000000 4 C 2.797572 2.432419 1.411134 0.000000 5 C 2.422606 2.805887 2.442664 1.406072 0.000000 6 C 1.404654 2.427747 2.813471 2.424574 1.393694 7 H 4.566415 3.360465 2.175952 2.814908 4.194367 8 H 1.089635 2.154194 3.416425 3.887020 3.406455 9 H 2.154946 1.088232 2.165415 3.418975 3.894109 10 C 3.778864 2.522727 1.473079 2.467592 3.758815 11 C 4.264842 3.750384 2.455416 1.496118 2.549106 12 H 3.411335 3.894947 3.428021 2.165277 1.089120 13 H 2.162282 3.409670 3.901431 3.413368 2.157852 14 H 4.856162 4.596366 3.420815 2.198299 2.726856 15 S 4.730612 3.764613 2.771424 3.124710 4.269740 16 O 4.689810 4.047590 2.844743 2.385379 3.396418 17 O 6.011586 4.895130 3.917797 4.405215 5.647960 18 H 4.911746 4.199151 2.814833 2.198406 3.383089 19 H 4.078521 2.701701 2.176333 3.426078 4.603705 6 7 8 9 10 6 C 0.000000 7 H 4.903676 0.000000 8 H 2.161241 5.493046 0.000000 9 H 3.414212 3.620777 2.482822 0.000000 10 C 4.266399 1.097943 4.660809 2.757292 0.000000 11 C 3.799500 2.697355 5.349793 4.609758 2.732572 12 H 2.156660 4.928134 4.306884 4.983153 4.623163 13 H 1.088193 5.982528 2.482803 4.307361 5.350965 14 H 4.094412 3.767484 5.923156 5.539339 3.828651 15 S 4.945185 2.527165 5.608768 4.103133 1.993943 16 O 4.428305 2.910808 5.701701 4.743716 2.677102 17 O 6.337797 2.899061 6.843077 5.012656 2.715727 18 H 4.589998 2.225765 5.991436 4.928800 2.703229 19 H 4.860586 1.758009 4.775536 2.481852 1.093846 11 12 13 14 15 11 C 0.000000 12 H 2.791217 0.000000 13 H 4.686550 2.488770 0.000000 14 H 1.103255 2.519522 4.796790 0.000000 15 S 2.765181 4.897808 5.924564 3.591568 0.000000 16 O 1.486223 3.721256 5.316802 2.025905 1.643915 17 O 3.840602 6.257412 7.342519 4.644564 1.450057 18 H 1.101673 3.645713 5.519519 1.807145 3.061772 19 H 3.825153 5.551365 5.927873 4.918660 2.561089 16 17 18 19 16 O 0.000000 17 O 2.754537 0.000000 18 H 2.106793 3.792826 0.000000 19 H 3.636767 2.924554 3.748908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632212 0.7208543 0.6048249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1537730075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.611513025556E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001189681 0.000961223 0.002193952 2 6 -0.001171879 -0.000210820 0.001788913 3 6 -0.003445887 -0.001472780 -0.008770342 4 6 -0.003789098 -0.001324484 -0.008007812 5 6 -0.002420092 0.000128112 0.002464759 6 6 -0.000049929 -0.000714663 0.002875304 7 1 0.000284186 -0.000700881 -0.000299046 8 1 0.000023510 -0.000005009 0.000228249 9 1 0.000125433 -0.000048474 0.000211208 10 6 -0.011986421 0.004427790 -0.016987187 11 6 -0.010995817 -0.002610262 -0.011101317 12 1 -0.000121969 -0.000001565 0.000305475 13 1 -0.000061430 0.000156733 0.000267886 14 1 -0.000280455 -0.000030066 -0.000541243 15 16 0.023748107 -0.018823846 0.021737485 16 8 0.006864137 0.012623481 0.011318183 17 8 0.002312130 0.007093136 0.003866023 18 1 0.000615151 0.000385184 -0.000092332 19 1 -0.000839358 0.000167194 -0.001458160 ------------------------------------------------------------------- Cartesian Forces: Max 0.023748107 RMS 0.006891716 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 = 0.000004938 at pt 33 Maximum DWI gradient std dev = 0.004422757 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26843 NET REACTION COORDINATE UP TO THIS POINT = 3.76739 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782051 -1.117126 -0.424256 2 6 0 1.594615 -1.542949 0.169068 3 6 0 0.640996 -0.600180 0.596699 4 6 0 0.926029 0.775575 0.465088 5 6 0 2.141679 1.196417 -0.096717 6 6 0 3.059377 0.251712 -0.557546 7 1 0 -1.114612 -0.554012 1.878207 8 1 0 3.496435 -1.850872 -0.796333 9 1 0 1.385538 -2.606203 0.268630 10 6 0 -0.747635 -0.976321 0.931229 11 6 0 -0.248731 1.689830 0.646235 12 1 0 2.349358 2.259478 -0.210118 13 1 0 3.984649 0.573524 -1.031495 14 1 0 -0.048587 2.744788 0.385286 15 16 0 -1.853650 -0.227222 -0.502699 16 8 0 -1.237319 1.303923 -0.362852 17 8 0 -3.200833 -0.616696 -0.127003 18 1 0 -0.715823 1.636530 1.643822 19 1 0 -0.930415 -2.055269 0.987469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394045 0.000000 3 C 2.427693 1.407505 0.000000 4 C 2.796081 2.431088 1.411123 0.000000 5 C 2.422775 2.806074 2.441441 1.403759 0.000000 6 C 1.402994 2.427818 2.811861 2.423094 1.395350 7 H 4.560966 3.352471 2.174064 2.815834 4.191391 8 H 1.089573 2.154933 3.414425 3.885408 3.407462 9 H 2.155850 1.088179 2.164740 3.418503 3.894245 10 C 3.783628 2.527467 1.477054 2.467301 3.758403 11 C 4.267387 3.751863 2.457278 1.499579 2.551371 12 H 3.410943 3.895108 3.427403 2.164194 1.089077 13 H 2.161776 3.410729 3.899822 3.411121 2.158320 14 H 4.856155 4.596907 3.421846 2.198645 2.725260 15 S 4.720996 3.751391 2.751551 3.109474 4.260777 16 O 4.692609 4.050614 2.841552 2.375860 3.391166 17 O 6.011131 4.893049 3.909434 4.395450 5.641873 18 H 4.908634 4.197870 2.817854 2.196892 3.374684 19 H 4.081113 2.703337 2.176998 3.425339 4.602900 6 7 8 9 10 6 C 0.000000 7 H 4.899414 0.000000 8 H 2.160763 5.486052 0.000000 9 H 3.413499 3.612890 2.482047 0.000000 10 C 4.268237 1.099902 4.664916 2.765136 0.000000 11 C 3.802743 2.702283 5.351995 4.611868 2.727359 12 H 2.157767 4.927059 4.307483 4.983271 4.622166 13 H 1.088265 5.978308 2.484220 4.307710 5.352458 14 H 4.094362 3.774560 5.923132 5.541067 3.825358 15 S 4.936620 2.514295 5.598738 4.092289 1.959736 16 O 4.427939 2.913645 5.705179 4.750498 2.667199 17 O 6.334803 2.894325 6.842850 5.014924 2.695805 18 H 4.584307 2.238849 5.988276 4.930279 2.708467 19 H 4.860830 1.755311 4.777105 2.486744 1.095766 11 12 13 14 15 11 C 0.000000 12 H 2.794263 0.000000 13 H 4.688542 2.488228 0.000000 14 H 1.105028 2.517969 4.794648 0.000000 15 S 2.751528 4.892295 5.916634 3.588818 0.000000 16 O 1.464406 3.714924 5.315027 2.012184 1.656451 17 O 3.825293 6.251712 7.339338 4.636666 1.451806 18 H 1.102813 3.635999 5.511964 1.804813 3.061989 19 H 3.821898 5.550510 5.928290 4.917397 2.532730 16 17 18 19 16 O 0.000000 17 O 2.756772 0.000000 18 H 2.099840 3.793169 0.000000 19 H 3.633419 2.909697 3.755827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728156 0.7236072 0.6056790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4285231159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.640397914572E-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=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-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 0.000845991 0.000581186 0.002525990 2 6 -0.001030702 -0.000458066 0.001073874 3 6 -0.003736197 -0.001228443 -0.008410753 4 6 -0.003732486 -0.001059379 -0.007132353 5 6 -0.001880772 0.000066938 0.001760308 6 6 -0.000068456 -0.000293370 0.002926015 7 1 0.000157100 -0.000643072 -0.000345216 8 1 0.000084953 0.000012357 0.000320891 9 1 0.000114381 -0.000057155 0.000229987 10 6 -0.008653816 0.002314353 -0.013328740 11 6 -0.005226864 -0.000001908 -0.006007671 12 1 -0.000074720 0.000004342 0.000327904 13 1 -0.000005889 0.000113276 0.000332813 14 1 -0.000042618 0.000076866 -0.000305923 15 16 0.020497281 -0.016372766 0.017143824 16 8 0.000332339 0.009169192 0.006188736 17 8 0.002601905 0.007451064 0.003961455 18 1 0.000443143 0.000303961 -0.000064200 19 1 -0.000624574 0.000020625 -0.001196940 ------------------------------------------------------------------- Cartesian Forces: Max 0.020497281 RMS 0.005436027 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 = 0.000003007 at pt 33 Maximum DWI gradient std dev = 0.004165511 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 4.03541 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783124 -1.116492 -0.420480 2 6 0 1.593203 -1.543717 0.170072 3 6 0 0.635823 -0.601722 0.585145 4 6 0 0.920894 0.774231 0.455584 5 6 0 2.139318 1.196484 -0.094684 6 6 0 3.059335 0.251442 -0.553369 7 1 0 -1.112752 -0.564171 1.873698 8 1 0 3.498421 -1.850569 -0.790063 9 1 0 1.387270 -2.607265 0.272455 10 6 0 -0.757671 -0.974617 0.914921 11 6 0 -0.253721 1.690948 0.639829 12 1 0 2.348481 2.259607 -0.204592 13 1 0 3.985099 0.575064 -1.025285 14 1 0 -0.048250 2.746531 0.381239 15 16 0 -1.843657 -0.235238 -0.494918 16 8 0 -1.239250 1.312357 -0.357835 17 8 0 -3.198027 -0.608589 -0.122674 18 1 0 -0.709582 1.641257 1.643492 19 1 0 -0.938739 -2.055917 0.969678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395416 0.000000 3 C 2.426350 1.405779 0.000000 4 C 2.794677 2.430308 1.411134 0.000000 5 C 2.422909 2.806606 2.440536 1.402016 0.000000 6 C 1.401854 2.428066 2.810252 2.421616 1.396398 7 H 4.554795 3.344255 2.172393 2.817460 4.189319 8 H 1.089546 2.155429 3.412519 3.883923 3.408115 9 H 2.156611 1.088130 2.164405 3.418414 3.894724 10 C 3.786906 2.530866 1.479739 2.467193 3.758395 11 C 4.269474 3.754312 2.459800 1.501346 2.551596 12 H 3.410801 3.895650 3.426965 2.163372 1.089063 13 H 2.161457 3.411639 3.898200 3.409104 2.158492 14 H 4.856169 4.598389 3.423497 2.198803 2.722976 15 S 4.710547 3.737155 2.729224 3.092770 4.251366 16 O 4.699226 4.056924 2.840565 2.370117 3.390782 17 O 6.010060 4.890403 3.898648 4.383159 5.634388 18 H 4.905523 4.197361 2.821554 2.195749 3.366795 19 H 4.082563 2.704154 2.177566 3.425239 4.602762 6 7 8 9 10 6 C 0.000000 7 H 4.895119 0.000000 8 H 2.160387 5.478445 0.000000 9 H 3.413208 3.603931 2.481631 0.000000 10 C 4.269500 1.101727 4.667824 2.771114 0.000000 11 C 3.804240 2.710337 5.354018 4.615458 2.726697 12 H 2.158631 4.926778 4.307979 4.983768 4.621871 13 H 1.088336 5.974114 2.485132 4.308139 5.353483 14 H 4.093415 3.784355 5.923188 5.543977 3.825576 15 S 4.927434 2.500552 5.588757 4.080963 1.927094 16 O 4.431886 2.918406 5.712833 4.760180 2.661217 17 O 6.330855 2.887186 6.843270 5.017547 2.676923 18 H 4.578484 2.253764 5.985176 4.932187 2.715865 19 H 4.860882 1.752951 4.777787 2.490065 1.097722 11 12 13 14 15 11 C 0.000000 12 H 2.794258 0.000000 13 H 4.688859 2.487919 0.000000 14 H 1.106048 2.514878 4.791814 0.000000 15 S 2.743308 4.886979 5.908661 3.589162 0.000000 16 O 1.452560 3.713836 5.318169 2.005384 1.667079 17 O 3.812902 6.244759 7.335737 4.629455 1.453367 18 H 1.103457 3.626227 5.504468 1.803406 3.062704 19 H 3.823225 5.550538 5.928417 4.919628 2.505751 16 17 18 19 16 O 0.000000 17 O 2.753569 0.000000 18 H 2.096194 3.791241 0.000000 19 H 3.632887 2.896959 3.765054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1808898 0.7263981 0.6064645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6584670859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.662644062019E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.47D-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=9.22D-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=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669238 0.000303536 0.002706914 2 6 -0.000939804 -0.000578915 0.000367378 3 6 -0.003411204 -0.000966999 -0.007646539 4 6 -0.003406785 -0.000786008 -0.006156093 5 6 -0.001451378 0.000017261 0.001122563 6 6 0.000018325 -0.000091261 0.002885065 7 1 0.000112419 -0.000597827 -0.000285222 8 1 0.000140588 0.000021356 0.000405035 9 1 0.000086511 -0.000055367 0.000210660 10 6 -0.005362859 0.000177481 -0.009285263 11 6 -0.002209773 0.001301304 -0.003294428 12 1 -0.000036727 0.000003287 0.000314713 13 1 0.000051923 0.000069291 0.000389483 14 1 0.000059138 0.000117421 -0.000192460 15 16 0.016465724 -0.013358058 0.011776775 16 8 -0.003378926 0.006715863 0.003575941 17 8 0.002633838 0.007578714 0.004032012 18 1 0.000328306 0.000250895 -0.000040033 19 1 -0.000368554 -0.000121974 -0.000886500 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465724 RMS 0.004219466 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 = 0.000001739 at pt 33 Maximum DWI gradient std dev = 0.003466768 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26813 NET REACTION COORDINATE UP TO THIS POINT = 4.30354 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784389 -1.116104 -0.415471 2 6 0 1.591600 -1.544838 0.170140 3 6 0 0.630197 -0.603273 0.572116 4 6 0 0.915014 0.772995 0.445108 5 6 0 2.136940 1.196500 -0.093132 6 6 0 3.059534 0.251303 -0.548117 7 1 0 -1.110507 -0.576384 1.869609 8 1 0 3.502090 -1.850109 -0.780521 9 1 0 1.388799 -2.608558 0.276445 10 6 0 -0.764957 -0.975989 0.901140 11 6 0 -0.256636 1.693667 0.634843 12 1 0 2.347993 2.259735 -0.198262 13 1 0 3.986866 0.576199 -1.016233 14 1 0 -0.046850 2.749163 0.377252 15 16 0 -1.833660 -0.243380 -0.488559 16 8 0 -1.245213 1.320385 -0.353616 17 8 0 -3.194570 -0.598142 -0.117074 18 1 0 -0.703414 1.646392 1.643104 19 1 0 -0.943972 -2.059502 0.953527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396244 0.000000 3 C 2.424637 1.404430 0.000000 4 C 2.793539 2.430171 1.411158 0.000000 5 C 2.423063 2.807426 2.439675 1.400772 0.000000 6 C 1.401108 2.428343 2.808363 2.420254 1.396993 7 H 4.547868 3.335788 2.171235 2.820064 4.188243 8 H 1.089550 2.155671 3.410571 3.882758 3.408514 9 H 2.157276 1.088085 2.164270 3.418746 3.895481 10 C 3.788266 2.532057 1.481091 2.467633 3.758895 11 C 4.271512 3.757638 2.462995 1.502132 2.550751 12 H 3.410852 3.896489 3.426532 2.162811 1.089066 13 H 2.161194 3.412269 3.896310 3.407422 2.158498 14 H 4.856400 4.600637 3.425667 2.198869 2.720470 15 S 4.700359 3.722914 2.706501 3.075705 4.242084 16 O 4.709352 4.065874 2.841585 2.367313 3.394430 17 O 6.008767 4.887346 3.886368 4.368609 5.625505 18 H 4.902437 4.197697 2.826045 2.194840 3.359245 19 H 4.082258 2.703276 2.178092 3.425983 4.603158 6 7 8 9 10 6 C 0.000000 7 H 4.890778 0.000000 8 H 2.160047 5.470066 0.000000 9 H 3.413220 3.593665 2.481617 0.000000 10 C 4.270050 1.103187 4.669022 2.773840 0.000000 11 C 3.804838 2.721558 5.356270 4.620070 2.730636 12 H 2.159280 4.927564 4.308339 4.984544 4.622668 13 H 1.088409 5.969903 2.485466 4.308556 5.354011 14 H 4.092094 3.797073 5.923573 5.547651 3.829739 15 S 4.918497 2.488935 5.580059 4.069833 1.900028 16 O 4.439776 2.925510 5.724611 4.771959 2.660525 17 O 6.326229 2.879359 6.844914 5.020349 2.661305 18 H 4.572472 2.271071 5.982118 4.934543 2.726020 19 H 4.860331 1.751165 4.776844 2.490326 1.099450 11 12 13 14 15 11 C 0.000000 12 H 2.792595 0.000000 13 H 4.688507 2.487825 0.000000 14 H 1.106542 2.511180 4.788991 0.000000 15 S 2.738830 4.882221 5.901583 3.591328 0.000000 16 O 1.446953 3.717208 5.326117 2.002910 1.676258 17 O 3.801214 6.236510 7.332161 4.621359 1.454625 18 H 1.103827 3.616338 5.496918 1.802654 3.064748 19 H 3.828873 5.551528 5.927904 4.925463 2.483839 16 17 18 19 16 O 0.000000 17 O 2.745304 0.000000 18 H 2.094449 3.787086 0.000000 19 H 3.636345 2.889109 3.777173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1870899 0.7290666 0.6071160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8355370744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679927365992E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.74D-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 0.000705214 0.000109815 0.002694073 2 6 -0.000787901 -0.000599113 -0.000238941 3 6 -0.002639887 -0.000763477 -0.006456156 4 6 -0.002951516 -0.000537055 -0.005235954 5 6 -0.001160566 -0.000015946 0.000601860 6 6 0.000193146 -0.000043059 0.002799127 7 1 0.000123660 -0.000548936 -0.000180853 8 1 0.000181609 0.000023521 0.000454129 9 1 0.000052488 -0.000048010 0.000147823 10 6 -0.002650994 -0.001486208 -0.005694405 11 6 -0.001186674 0.001509737 -0.002296145 12 1 -0.000018559 -0.000002482 0.000259442 13 1 0.000099023 0.000037233 0.000429344 14 1 0.000058075 0.000108581 -0.000178028 15 16 0.012339446 -0.010196123 0.006822763 16 8 -0.004897621 0.004983844 0.002727936 17 8 0.002421438 0.007472335 0.003980959 18 1 0.000258193 0.000214039 -0.000038556 19 1 -0.000138574 -0.000218696 -0.000598419 ------------------------------------------------------------------- Cartesian Forces: Max 0.012339446 RMS 0.003224663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001003 at pt 33 Maximum DWI gradient std dev = 0.003490888 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.57172 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786291 -1.115975 -0.409369 2 6 0 1.590069 -1.546239 0.169024 3 6 0 0.625056 -0.604876 0.558719 4 6 0 0.908677 0.771908 0.433872 5 6 0 2.134481 1.196451 -0.092254 6 6 0 3.060265 0.251171 -0.541684 7 1 0 -1.107067 -0.590411 1.866826 8 1 0 3.507736 -1.849583 -0.767835 9 1 0 1.389889 -2.610012 0.279325 10 6 0 -0.768876 -0.980650 0.890868 11 6 0 -0.259080 1.696852 0.629899 12 1 0 2.347577 2.259777 -0.192269 13 1 0 3.990261 0.577021 -1.003996 14 1 0 -0.045805 2.751860 0.371917 15 16 0 -1.824415 -0.251043 -0.484279 16 8 0 -1.254303 1.327862 -0.349080 17 8 0 -3.190766 -0.585303 -0.110222 18 1 0 -0.697129 1.651895 1.642403 19 1 0 -0.945286 -2.066031 0.940077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396644 0.000000 3 C 2.422676 1.403310 0.000000 4 C 2.792954 2.430688 1.411227 0.000000 5 C 2.423372 2.808380 2.438628 1.399872 0.000000 6 C 1.400591 2.428429 2.806056 2.419134 1.397362 7 H 4.540432 3.327264 2.170623 2.823561 4.187900 8 H 1.089569 2.155729 3.408649 3.882193 3.408894 9 H 2.157867 1.088050 2.164164 3.419478 3.896364 10 C 3.787894 2.530923 1.481409 2.468701 3.759757 11 C 4.273916 3.761569 2.466721 1.502532 2.549713 12 H 3.411056 3.897449 3.425975 2.162462 1.089071 13 H 2.160870 3.412496 3.894043 3.406113 2.158446 14 H 4.857090 4.603358 3.428210 2.198883 2.718161 15 S 4.691730 3.709857 2.685693 3.059284 4.233412 16 O 4.722539 4.076683 2.844568 2.366555 3.401042 17 O 6.008021 4.884441 3.874063 4.352412 5.615445 18 H 4.899499 4.198831 2.831176 2.193978 3.351787 19 H 4.080230 2.700505 2.178618 3.427435 4.603743 6 7 8 9 10 6 C 0.000000 7 H 4.886292 0.000000 8 H 2.159754 5.461077 0.000000 9 H 3.413295 3.582421 2.481950 0.000000 10 C 4.269884 1.104153 4.668592 2.772918 0.000000 11 C 3.805345 2.735077 5.359082 4.625049 2.738067 12 H 2.159749 4.929302 4.308605 4.985421 4.624482 13 H 1.088486 5.965507 2.485359 4.308832 5.354085 14 H 4.090940 3.812061 5.924522 5.551529 3.837157 15 S 4.910765 2.481421 5.573829 4.059504 1.880829 16 O 4.451052 2.934568 5.740081 4.784715 2.665021 17 O 6.321491 2.872376 6.848415 5.023305 2.650289 18 H 4.566211 2.290492 5.979171 4.937356 2.738657 19 H 4.858958 1.749997 4.774224 2.487076 1.100724 11 12 13 14 15 11 C 0.000000 12 H 2.790610 0.000000 13 H 4.688340 2.487765 0.000000 14 H 1.106834 2.507734 4.786741 0.000000 15 S 2.736049 4.878013 5.896291 3.593599 0.000000 16 O 1.443961 3.723789 5.338364 2.002018 1.684116 17 O 3.788244 6.226914 7.329187 4.610845 1.455529 18 H 1.104117 3.606353 5.489117 1.802299 3.068342 19 H 3.837496 5.553176 5.926615 4.933958 2.468975 16 17 18 19 16 O 0.000000 17 O 2.732607 0.000000 18 H 2.093190 3.780869 0.000000 19 H 3.643614 2.887536 3.791809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917404 0.7314115 0.6075626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608001247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.693576725595E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899586 -0.000012210 0.002518295 2 6 -0.000510442 -0.000562729 -0.000662406 3 6 -0.001752772 -0.000652105 -0.005054900 4 6 -0.002455722 -0.000385101 -0.004413936 5 6 -0.000965736 -0.000049832 0.000185666 6 6 0.000417667 -0.000037263 0.002698331 7 1 0.000140330 -0.000481603 -0.000098278 8 1 0.000204340 0.000025390 0.000454706 9 1 0.000027475 -0.000042233 0.000060585 10 6 -0.000873110 -0.002329172 -0.003242329 11 6 -0.000968400 0.001188983 -0.001982788 12 1 -0.000021935 -0.000007891 0.000174360 13 1 0.000128833 0.000023224 0.000448889 14 1 0.000017863 0.000074807 -0.000199290 15 16 0.008752977 -0.007413457 0.003294903 16 8 -0.005299728 0.003590951 0.002498075 17 8 0.002033454 0.007143267 0.003757940 18 1 0.000212081 0.000177324 -0.000048332 19 1 0.000013240 -0.000250349 -0.000389490 ------------------------------------------------------------------- Cartesian Forces: Max 0.008752977 RMS 0.002493251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003270577 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.83993 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789273 -1.116049 -0.402518 2 6 0 1.589092 -1.547816 0.166780 3 6 0 0.621108 -0.606649 0.546167 4 6 0 0.902304 0.770840 0.422307 5 6 0 2.131946 1.196293 -0.092221 6 6 0 3.061824 0.251055 -0.534109 7 1 0 -1.102524 -0.605204 1.865115 8 1 0 3.515326 -1.848963 -0.753054 9 1 0 1.390677 -2.611599 0.279943 10 6 0 -0.769890 -0.987617 0.883558 11 6 0 -0.261753 1.699593 0.624450 12 1 0 2.346689 2.259685 -0.187977 13 1 0 3.995341 0.577861 -0.988779 14 1 0 -0.045881 2.753904 0.364695 15 16 0 -1.816501 -0.257811 -0.481935 16 8 0 -1.265666 1.334321 -0.343914 17 8 0 -3.187083 -0.570484 -0.102444 18 1 0 -0.690765 1.657328 1.641244 19 1 0 -0.943331 -2.074437 0.929114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.420833 1.402399 0.000000 4 C 2.793087 2.431694 1.411343 0.000000 5 C 2.423899 2.809254 2.437369 1.399203 0.000000 6 C 1.400205 2.428194 2.803524 2.418354 1.397645 7 H 4.533123 3.319285 2.170376 2.827459 4.187881 8 H 1.089583 2.155728 3.407024 3.882361 3.409402 9 H 2.158355 1.088030 2.164010 3.420478 3.897182 10 C 3.786572 2.528317 1.481163 2.470052 3.760619 11 C 4.276828 3.765734 2.470693 1.502821 2.548867 12 H 3.411376 3.898317 3.425269 2.162257 1.089077 13 H 2.160470 3.412309 3.891602 3.405184 2.158359 14 H 4.858317 4.606202 3.430907 2.198844 2.716221 15 S 4.685727 3.699055 2.668449 3.044286 4.225698 16 O 4.738173 4.088663 2.849478 2.367425 3.409717 17 O 6.008704 4.882572 3.863202 4.335621 5.604791 18 H 4.896861 4.200564 2.836511 2.193065 3.344421 19 H 4.077265 2.696599 2.179110 3.429115 4.604143 6 7 8 9 10 6 C 0.000000 7 H 4.881726 0.000000 8 H 2.159555 5.452181 0.000000 9 H 3.413240 3.571336 2.482504 0.000000 10 C 4.269206 1.104689 4.667278 2.769425 0.000000 11 C 3.806138 2.749224 5.362470 4.629858 2.747078 12 H 2.160051 4.931516 4.308830 4.986213 4.626686 13 H 1.088568 5.960921 2.485047 4.308896 5.353858 14 H 4.090224 3.827709 5.926039 5.555133 3.846087 15 S 4.905071 2.477718 5.570785 4.050527 1.868846 16 O 4.465066 2.944177 5.758348 4.797462 2.672804 17 O 6.317445 2.866685 6.854202 5.026754 2.643677 18 H 4.559790 2.310566 5.976448 4.940575 2.752469 19 H 4.856975 1.749310 4.770760 2.481443 1.101515 11 12 13 14 15 11 C 0.000000 12 H 2.788854 0.000000 13 H 4.688671 2.487543 0.000000 14 H 1.107088 2.504813 4.785241 0.000000 15 S 2.733635 4.874048 5.893449 3.594761 0.000000 16 O 1.441872 3.732255 5.354090 2.001305 1.690370 17 O 3.773485 6.216093 7.327449 4.597492 1.456116 18 H 1.104404 3.596527 5.481045 1.802201 3.072934 19 H 3.847164 5.554885 5.924819 4.943366 2.460410 16 17 18 19 16 O 0.000000 17 O 2.716327 0.000000 18 H 2.091817 3.772957 0.000000 19 H 3.652962 2.891437 3.807491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1957721 0.7332321 0.6077385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0419141008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704691962414E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001135826 -0.000057090 0.002267475 2 6 -0.000158567 -0.000502266 -0.000868169 3 6 -0.001015728 -0.000615265 -0.003786478 4 6 -0.001970584 -0.000344770 -0.003683589 5 6 -0.000811898 -0.000091493 -0.000133285 6 6 0.000646406 -0.000006348 0.002574305 7 1 0.000137674 -0.000400258 -0.000059291 8 1 0.000211363 0.000029659 0.000418499 9 1 0.000020723 -0.000040112 -0.000018168 10 6 0.000024396 -0.002433960 -0.001971855 11 6 -0.000908385 0.000746782 -0.001822791 12 1 -0.000037612 -0.000009617 0.000084210 13 1 0.000142453 0.000023633 0.000447917 14 1 -0.000018026 0.000036665 -0.000212400 15 16 0.005946471 -0.005308626 0.001362844 16 8 -0.005155371 0.002450735 0.002321675 17 8 0.001551533 0.006618227 0.003407155 18 1 0.000178069 0.000137523 -0.000059155 19 1 0.000081257 -0.000233418 -0.000268899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006618227 RMS 0.001987212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003176736 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26852 NET REACTION COORDINATE UP TO THIS POINT = 5.10845 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793590 -1.116170 -0.395172 2 6 0 1.589091 -1.549480 0.163734 3 6 0 0.618522 -0.608725 0.534907 4 6 0 0.896261 0.769578 0.410784 5 6 0 2.129405 1.195985 -0.093089 6 6 0 3.064422 0.251082 -0.525525 7 1 0 -1.097410 -0.619741 1.863642 8 1 0 3.524649 -1.848115 -0.737230 9 1 0 1.391675 -2.613325 0.278051 10 6 0 -0.769069 -0.995554 0.877772 11 6 0 -0.264690 1.701434 0.618459 12 1 0 2.344903 2.259476 -0.186199 13 1 0 4.001988 0.579091 -0.971099 14 1 0 -0.047047 2.754939 0.355864 15 16 0 -1.810189 -0.263628 -0.480847 16 8 0 -1.278451 1.339482 -0.338272 17 8 0 -3.183982 -0.554288 -0.094095 18 1 0 -0.684362 1.662232 1.639593 19 1 0 -0.939530 -2.083453 0.919528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.419395 1.401711 0.000000 4 C 2.793827 2.432916 1.411477 0.000000 5 C 2.424553 2.809889 2.436006 1.398697 0.000000 6 C 1.399900 2.427695 2.801109 2.417940 1.397891 7 H 4.526430 3.312309 2.170272 2.831206 4.187838 8 H 1.089585 2.155761 3.405877 3.883128 3.410011 9 H 2.158719 1.088029 2.163830 3.421562 3.897798 10 C 3.785165 2.525391 1.480743 2.471254 3.761192 11 C 4.280119 3.769843 2.474647 1.503094 2.548228 12 H 3.411741 3.898955 3.424465 2.162116 1.089092 13 H 2.160052 3.411851 3.889319 3.404618 2.158246 14 H 4.859913 4.608892 3.433551 2.198750 2.714561 15 S 4.682835 3.691071 2.655086 3.031072 4.219150 16 O 4.755522 4.101331 2.855952 2.369652 3.419677 17 O 6.011467 4.882531 3.854561 4.319249 5.594242 18 H 4.894481 4.202600 2.841669 2.192070 3.337193 19 H 4.074342 2.692634 2.179514 3.430560 4.604180 6 7 8 9 10 6 C 0.000000 7 H 4.877222 0.000000 8 H 2.159458 5.443976 0.000000 9 H 3.413011 3.561463 2.483127 0.000000 10 C 4.268371 1.104982 4.665952 2.765079 0.000000 11 C 3.807257 2.762563 5.366217 4.634281 2.755973 12 H 2.160207 4.933685 4.309030 4.986818 4.628614 13 H 1.088648 5.956241 2.484729 4.308784 5.353579 14 H 4.089913 3.842541 5.927898 5.558258 3.854854 15 S 4.901913 2.476187 5.571071 4.043381 1.861583 16 O 4.481097 2.952923 5.778384 4.809794 2.681535 17 O 6.314848 2.861958 6.862460 5.031378 2.640274 18 H 4.553291 2.329851 5.973910 4.944099 2.766112 19 H 4.854881 1.748923 4.767508 2.475233 1.101964 11 12 13 14 15 11 C 0.000000 12 H 2.787267 0.000000 13 H 4.689444 2.487105 0.000000 14 H 1.107338 2.502147 4.784332 0.000000 15 S 2.731027 4.870078 5.893379 3.594510 0.000000 16 O 1.440158 3.741418 5.372309 2.000424 1.695004 17 O 3.757430 6.204379 7.327472 4.581899 1.456492 18 H 1.104706 3.587013 5.472731 1.802259 3.077773 19 H 3.856348 5.556182 5.923024 4.952199 2.455780 16 17 18 19 16 O 0.000000 17 O 2.697598 0.000000 18 H 2.090229 3.763872 0.000000 19 H 3.662433 2.898852 3.822795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002227 0.7344220 0.6076019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0903334019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000028 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) = -0.713967423835E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-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 0.001323223 -0.000035136 0.002022962 2 6 0.000175915 -0.000432085 -0.000894607 3 6 -0.000506991 -0.000611748 -0.002848012 4 6 -0.001527351 -0.000367253 -0.003053944 5 6 -0.000663010 -0.000127302 -0.000348436 6 6 0.000833530 0.000057174 0.002409096 7 1 0.000123024 -0.000321576 -0.000049946 8 1 0.000208740 0.000035127 0.000370036 9 1 0.000029745 -0.000038040 -0.000067385 10 6 0.000368436 -0.002161205 -0.001441897 11 6 -0.000814858 0.000363310 -0.001663999 12 1 -0.000052808 -0.000008836 0.000011093 13 1 0.000143628 0.000030566 0.000429033 14 1 -0.000036191 0.000005183 -0.000207276 15 16 0.003778197 -0.003818030 0.000512932 16 8 -0.004677797 0.001583721 0.002081943 17 8 0.001046813 0.005943498 0.003013189 18 1 0.000152059 0.000099682 -0.000066709 19 1 0.000095696 -0.000197049 -0.000208073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005943498 RMS 0.001616581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003644489 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 5.37723 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799322 -1.116146 -0.387359 2 6 0 1.590299 -1.551163 0.160270 3 6 0 0.617108 -0.611188 0.524653 4 6 0 0.890774 0.767960 0.399434 5 6 0 2.126983 1.195539 -0.094768 6 6 0 3.068145 0.251400 -0.516100 7 1 0 -1.092031 -0.633593 1.861760 8 1 0 3.535569 -1.846882 -0.720747 9 1 0 1.393485 -2.615173 0.274211 10 6 0 -0.767309 -1.003619 0.872285 11 6 0 -0.267661 1.702272 0.612044 12 1 0 2.342156 2.259207 -0.186955 13 1 0 4.010013 0.580962 -0.951514 14 1 0 -0.048882 2.754921 0.345965 15 16 0 -1.805644 -0.268600 -0.480378 16 8 0 -1.291837 1.343353 -0.332406 17 8 0 -3.181831 -0.537282 -0.085358 18 1 0 -0.677851 1.666347 1.637483 19 1 0 -0.935017 -2.092346 0.910230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.418431 1.401224 0.000000 4 C 2.794898 2.434105 1.411603 0.000000 5 C 2.425188 2.810240 2.434680 1.398310 0.000000 6 C 1.399650 2.427084 2.799073 2.417846 1.398108 7 H 4.520401 3.306342 2.170141 2.834478 4.187574 8 H 1.089579 2.155856 3.405198 3.884217 3.410614 9 H 2.158966 1.088042 2.163663 3.422570 3.898165 10 C 3.784208 2.522913 1.480358 2.472108 3.761438 11 C 4.283535 3.773719 2.478417 1.503367 2.547681 12 H 3.412062 3.899330 3.423645 2.161985 1.089122 13 H 2.159680 3.411310 3.887428 3.404362 2.158129 14 H 4.861604 4.611264 3.436010 2.198597 2.712988 15 S 4.683236 3.686166 2.645218 3.019800 4.214018 16 O 4.773860 4.114324 2.863363 2.372858 3.430255 17 O 6.016683 4.884824 3.848312 4.304043 5.584466 18 H 4.892135 4.204644 2.846484 2.190992 3.330082 19 H 4.072099 2.689338 2.179814 3.431584 4.603917 6 7 8 9 10 6 C 0.000000 7 H 4.872832 0.000000 8 H 2.159433 5.436551 0.000000 9 H 3.412670 3.553134 2.483694 0.000000 10 C 4.267715 1.105180 4.665148 2.761129 0.000000 11 C 3.808587 2.774462 5.370044 4.638304 2.763913 12 H 2.160251 4.935501 4.309192 4.987206 4.629989 13 H 1.088721 5.951513 2.484507 4.308584 5.353499 14 H 4.089820 3.855882 5.929819 5.560888 3.862612 15 S 4.901580 2.475494 5.574702 4.038593 1.856903 16 O 4.498394 2.960169 5.799332 4.821707 2.689737 17 O 6.314250 2.857937 6.873298 5.037900 2.639027 18 H 4.546699 2.347673 5.971342 4.947762 2.778893 19 H 4.853129 1.748719 4.765131 2.469775 1.102221 11 12 13 14 15 11 C 0.000000 12 H 2.785628 0.000000 13 H 4.690474 2.486525 0.000000 14 H 1.107580 2.499360 4.783741 0.000000 15 S 2.728207 4.866225 5.896235 3.593151 0.000000 16 O 1.438660 3.750447 5.392045 1.999412 1.698318 17 O 3.740903 6.192342 7.329619 4.565086 1.456750 18 H 1.105021 3.577778 5.464159 1.802391 3.082413 19 H 3.864375 5.556949 5.921654 4.959801 2.453126 16 17 18 19 16 O 0.000000 17 O 2.677666 0.000000 18 H 2.088484 3.754207 0.000000 19 H 3.670897 2.908194 3.837030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057335 0.7349451 0.6071212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1137005367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.721779631876E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001430315 0.000023623 0.001821737 2 6 0.000440080 -0.000357765 -0.000811807 3 6 -0.000193730 -0.000608378 -0.002234292 4 6 -0.001141949 -0.000400843 -0.002536382 5 6 -0.000505568 -0.000143593 -0.000461558 6 6 0.000951337 0.000134315 0.002200841 7 1 0.000107703 -0.000257199 -0.000052480 8 1 0.000200729 0.000040776 0.000326721 9 1 0.000046227 -0.000033814 -0.000085997 10 6 0.000447341 -0.001799557 -0.001250178 11 6 -0.000668445 0.000086429 -0.001484054 12 1 -0.000059768 -0.000007856 -0.000035079 13 1 0.000135643 0.000038025 0.000396472 14 1 -0.000039337 -0.000016379 -0.000188859 15 16 0.002055001 -0.002741723 0.000212831 16 8 -0.003996877 0.000965087 0.001789537 17 8 0.000571629 0.005171215 0.002640880 18 1 0.000132382 0.000067467 -0.000069960 19 1 0.000087286 -0.000159831 -0.000178371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005171215 RMS 0.001324834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004421423 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.64611 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806450 -1.115816 -0.378959 2 6 0 1.592790 -1.552804 0.156712 3 6 0 0.616583 -0.614047 0.514854 4 6 0 0.885980 0.765922 0.388227 5 6 0 2.124854 1.195014 -0.097068 6 6 0 3.072971 0.252122 -0.506022 7 1 0 -1.086413 -0.646855 1.859137 8 1 0 3.548044 -1.845144 -0.703436 9 1 0 1.396568 -2.617087 0.269280 10 6 0 -0.765141 -1.011500 0.866348 11 6 0 -0.270376 1.702179 0.605349 12 1 0 2.338713 2.258951 -0.189707 13 1 0 4.019187 0.583577 -0.930583 14 1 0 -0.050915 2.753971 0.335519 15 16 0 -1.803060 -0.272788 -0.480118 16 8 0 -1.305052 1.346057 -0.326590 17 8 0 -3.180905 -0.520030 -0.076248 18 1 0 -0.671104 1.669552 1.634971 19 1 0 -0.930383 -2.100891 0.900401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.417890 1.400896 0.000000 4 C 2.796018 2.435091 1.411710 0.000000 5 C 2.425690 2.810338 2.433523 1.398013 0.000000 6 C 1.399441 2.426502 2.797549 2.417975 1.398290 7 H 4.514796 3.301080 2.169877 2.837226 4.187058 8 H 1.089572 2.155999 3.404893 3.885354 3.411116 9 H 2.159119 1.088060 2.163528 3.423390 3.898298 10 C 3.783905 2.521197 1.480094 2.472657 3.761509 11 C 4.286819 3.777245 2.481893 1.503622 2.547102 12 H 3.412279 3.899472 3.422903 2.161846 1.089165 13 H 2.159389 3.410826 3.886040 3.404335 2.158032 14 H 4.863154 4.613247 3.438207 2.198384 2.711355 15 S 4.687058 3.684534 2.638389 3.010627 4.210662 16 O 4.792495 4.127283 2.871014 2.376582 3.440893 17 O 6.024534 4.889688 3.844366 4.290566 5.576099 18 H 4.889536 4.206429 2.850899 2.189847 3.323029 19 H 4.070756 2.686983 2.180012 3.432217 4.603522 6 7 8 9 10 6 C 0.000000 7 H 4.868533 0.000000 8 H 2.159442 5.429629 0.000000 9 H 3.412299 3.546076 2.484134 0.000000 10 C 4.267464 1.105356 4.665057 2.758149 0.000000 11 C 3.809958 2.784935 5.373709 4.641951 2.770735 12 H 2.160220 4.936898 4.309292 4.987390 4.630877 13 H 1.088779 5.946735 2.484403 4.308370 5.353787 14 H 4.089756 3.867723 5.931593 5.563080 3.869196 15 S 4.904272 2.475000 5.581800 4.036701 1.853629 16 O 4.516190 2.965958 5.820508 4.833252 2.696791 17 O 6.316002 2.854592 6.886802 5.046810 2.639307 18 H 4.539940 2.363995 5.968454 4.951328 2.790639 19 H 4.851963 1.748640 4.763823 2.465659 1.102378 11 12 13 14 15 11 C 0.000000 12 H 2.783784 0.000000 13 H 4.691557 2.485914 0.000000 14 H 1.107808 2.496243 4.783237 0.000000 15 S 2.725409 4.862954 5.902105 3.591176 0.000000 16 O 1.437320 3.758874 5.412366 1.998367 1.700659 17 O 3.724777 6.180760 7.334109 4.548128 1.456947 18 H 1.105336 3.568731 5.455294 1.802546 3.086682 19 H 3.871177 5.557297 5.920905 4.966109 2.451399 16 17 18 19 16 O 0.000000 17 O 2.657777 0.000000 18 H 2.086686 3.744548 0.000000 19 H 3.677953 2.918529 3.850072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125349 0.7347925 0.6062684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1145771293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.728370989002E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-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 0.001460382 0.000089014 0.001664960 2 6 0.000620519 -0.000283025 -0.000680106 3 6 -0.000016785 -0.000588766 -0.001852002 4 6 -0.000818432 -0.000417615 -0.002121225 5 6 -0.000343440 -0.000139863 -0.000488927 6 6 0.000998501 0.000204308 0.001965041 7 1 0.000095460 -0.000210375 -0.000058071 8 1 0.000188751 0.000045968 0.000293738 9 1 0.000062549 -0.000028009 -0.000083593 10 6 0.000420779 -0.001474498 -0.001191373 11 6 -0.000494901 -0.000090999 -0.001293806 12 1 -0.000057359 -0.000007422 -0.000055903 13 1 0.000121874 0.000043164 0.000355272 14 1 -0.000033977 -0.000028668 -0.000163957 15 16 0.000676211 -0.001920800 0.000150031 16 8 -0.003232147 0.000541016 0.001466164 17 8 0.000162158 0.004353516 0.002328229 18 1 0.000116896 0.000041599 -0.000069558 19 1 0.000072961 -0.000128544 -0.000164915 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353516 RMS 0.001090902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005360086 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 5.91499 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814869 -1.115090 -0.369837 2 6 0 1.596524 -1.554340 0.153303 3 6 0 0.616694 -0.617240 0.505024 4 6 0 0.881979 0.763493 0.377119 5 6 0 2.123214 1.194486 -0.099736 6 6 0 3.078803 0.253299 -0.495494 7 1 0 -1.080508 -0.659896 1.855614 8 1 0 3.562003 -1.842855 -0.684966 9 1 0 1.401143 -2.618988 0.264044 10 6 0 -0.762848 -1.019154 0.859502 11 6 0 -0.272580 1.701296 0.598515 12 1 0 2.335008 2.258770 -0.193683 13 1 0 4.029245 0.586914 -0.908879 14 1 0 -0.052774 2.752277 0.324977 15 16 0 -1.802631 -0.276163 -0.479838 16 8 0 -1.317404 1.347749 -0.321144 17 8 0 -3.181372 -0.503150 -0.066653 18 1 0 -0.664063 1.671781 1.632102 19 1 0 -0.925870 -2.109107 0.889349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396775 0.000000 3 C 2.417687 1.400690 0.000000 4 C 2.796977 2.435778 1.411793 0.000000 5 C 2.426002 2.810245 2.432631 1.397788 0.000000 6 C 1.399264 2.426036 2.796580 2.418219 1.398430 7 H 4.509301 3.296118 2.169425 2.839602 4.186402 8 H 1.089568 2.156164 3.404858 3.886335 3.411459 9 H 2.159198 1.088077 2.163430 3.423959 3.898244 10 C 3.784248 2.520273 1.479974 2.473050 3.761608 11 C 4.289764 3.780334 2.484986 1.503828 2.546417 12 H 3.412364 3.899431 3.422313 2.161703 1.089211 13 H 2.159189 3.410475 3.885180 3.404446 2.157964 14 H 4.864429 4.614825 3.440094 2.198123 2.709616 15 S 4.694380 3.686307 2.634277 3.003729 4.209459 16 O 4.810783 4.139831 2.878276 2.380381 3.451140 17 O 6.035006 4.897109 3.842543 4.279269 5.569713 18 H 4.886449 4.207726 2.854866 2.188657 3.316020 19 H 4.070227 2.685517 2.180109 3.432569 4.603144 6 7 8 9 10 6 C 0.000000 7 H 4.864309 0.000000 8 H 2.159455 5.422808 0.000000 9 H 3.411961 3.539736 2.484415 0.000000 10 C 4.267720 1.105538 4.665640 2.756247 0.000000 11 C 3.811209 2.794328 5.377021 4.645220 2.776566 12 H 2.160146 4.938013 4.309316 4.987398 4.631489 13 H 1.088819 5.941930 2.484398 4.308188 5.354511 14 H 4.089601 3.878403 5.933113 5.564897 3.874740 15 S 4.910088 2.474479 5.592486 4.038113 1.851220 16 O 4.533746 2.970696 5.841313 4.844373 2.702533 17 O 6.320278 2.851896 6.902915 5.058219 2.640698 18 H 4.532969 2.379097 5.964990 4.954530 2.801393 19 H 4.851408 1.748655 4.763440 2.462920 1.102481 11 12 13 14 15 11 C 0.000000 12 H 2.781703 0.000000 13 H 4.692524 2.485366 0.000000 14 H 1.108016 2.492802 4.782685 0.000000 15 S 2.722910 4.860845 5.910986 3.589035 0.000000 16 O 1.436115 3.766473 5.432399 1.997363 1.702269 17 O 3.709865 6.170477 7.341021 4.532031 1.457111 18 H 1.105637 3.559842 5.446161 1.802698 3.090487 19 H 3.876924 5.557394 5.920753 4.971304 2.450116 16 17 18 19 16 O 0.000000 17 O 2.639123 0.000000 18 H 2.084951 3.735363 0.000000 19 H 3.683537 2.929220 3.862038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205971 0.7339775 0.6050285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0931487501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.733946151208E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-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 0.001427476 0.000141070 0.001537515 2 6 0.000723146 -0.000212078 -0.000539760 3 6 0.000076600 -0.000549676 -0.001606336 4 6 -0.000555462 -0.000409714 -0.001784422 5 6 -0.000189152 -0.000124113 -0.000454820 6 6 0.000990522 0.000253410 0.001726019 7 1 0.000085604 -0.000179267 -0.000064319 8 1 0.000173038 0.000050020 0.000268791 9 1 0.000074110 -0.000021809 -0.000070987 10 6 0.000360516 -0.001214277 -0.001183862 11 6 -0.000326074 -0.000192508 -0.001110371 12 1 -0.000048321 -0.000007189 -0.000058803 13 1 0.000105967 0.000045226 0.000310863 14 1 -0.000025482 -0.000033777 -0.000137778 15 16 -0.000390248 -0.001270177 0.000169899 16 8 -0.002486578 0.000262945 0.001130603 17 8 -0.000158068 0.003543985 0.002095527 18 1 0.000103083 0.000021599 -0.000066561 19 1 0.000059323 -0.000103670 -0.000161198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543985 RMS 0.000909474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006369058 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.18380 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824359 -1.113961 -0.359962 2 6 0 1.601346 -1.555714 0.150213 3 6 0 0.617248 -0.620639 0.494895 4 6 0 0.878841 0.760778 0.366169 5 6 0 2.122236 1.194016 -0.102484 6 6 0 3.085475 0.254903 -0.484720 7 1 0 -1.074356 -0.673140 1.851091 8 1 0 3.577191 -1.840063 -0.665209 9 1 0 1.407150 -2.620790 0.259062 10 6 0 -0.760584 -1.026590 0.851460 11 6 0 -0.274120 1.699785 0.591670 12 1 0 2.331500 2.258697 -0.198101 13 1 0 4.039894 0.590840 -0.886972 14 1 0 -0.054226 2.750051 0.314727 15 16 0 -1.804443 -0.278649 -0.479440 16 8 0 -1.328336 1.348600 -0.316436 17 8 0 -3.183239 -0.487306 -0.056374 18 1 0 -0.656839 1.673004 1.628899 19 1 0 -0.921559 -2.117052 0.876477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417744 1.400579 0.000000 4 C 2.797669 2.436142 1.411848 0.000000 5 C 2.426114 2.810018 2.432041 1.397627 0.000000 6 C 1.399119 2.425720 2.796134 2.418502 1.398523 7 H 4.503671 3.291094 2.168767 2.841847 4.185801 8 H 1.089567 2.156324 3.405011 3.887056 3.411625 9 H 2.159214 1.088092 2.163369 3.424264 3.898051 10 C 3.785101 2.520006 1.479985 2.473440 3.761881 11 C 4.292242 3.782927 2.487623 1.503963 2.545619 12 H 3.412320 3.899254 3.421911 2.161568 1.089256 13 H 2.159076 3.410273 3.884809 3.404628 2.157928 14 H 4.865392 4.616015 3.441640 2.197832 2.707822 15 S 4.705086 3.691444 2.632656 2.999246 4.210659 16 O 4.828144 4.151607 2.884694 2.383929 3.460653 17 O 6.047817 4.906773 3.842574 4.270451 5.565702 18 H 4.882774 4.208389 2.858332 2.187454 3.309135 19 H 4.070242 2.684698 2.180088 3.432748 4.602849 6 7 8 9 10 6 C 0.000000 7 H 4.860193 0.000000 8 H 2.159454 5.415751 0.000000 9 H 3.411685 3.533520 2.484530 0.000000 10 C 4.268462 1.105731 4.666724 2.755264 0.000000 11 C 3.812240 2.803087 5.379857 4.648082 2.781593 12 H 2.160050 4.939100 4.309265 4.987264 4.632026 13 H 1.088841 5.937187 2.484464 4.308050 5.355633 14 H 4.089328 3.888357 5.934358 5.566385 3.879438 15 S 4.918944 2.473869 5.606649 4.042937 1.849419 16 O 4.550409 2.974915 5.861178 4.854908 2.707000 17 O 6.327016 2.849622 6.921275 5.071777 2.642773 18 H 4.525849 2.393342 5.960837 4.957133 2.811224 19 H 4.851324 1.748742 4.763640 2.461268 1.102564 11 12 13 14 15 11 C 0.000000 12 H 2.779456 0.000000 13 H 4.693278 2.484935 0.000000 14 H 1.108201 2.489199 4.782059 0.000000 15 S 2.720913 4.860381 5.922700 3.587058 0.000000 16 O 1.435046 3.773152 5.451385 1.996443 1.703288 17 O 3.696796 6.162220 7.350234 4.517623 1.457257 18 H 1.105910 3.551215 5.436910 1.802837 3.093709 19 H 3.881821 5.557363 5.921017 4.975592 2.449024 16 17 18 19 16 O 0.000000 17 O 2.622756 0.000000 18 H 2.083381 3.726900 0.000000 19 H 3.687717 2.939639 3.873079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297128 0.7325523 0.6034170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0499062334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000481 -0.000193 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738703519048E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001347915 0.000171382 0.001422602 2 6 0.000761180 -0.000149517 -0.000414627 3 6 0.000123244 -0.000495867 -0.001430979 4 6 -0.000350823 -0.000380857 -0.001504416 5 6 -0.000056230 -0.000104547 -0.000383522 6 6 0.000946851 0.000276816 0.001507157 7 1 0.000076695 -0.000159808 -0.000070942 8 1 0.000154364 0.000052303 0.000247610 9 1 0.000079300 -0.000016027 -0.000056102 10 6 0.000296330 -0.001012933 -0.001193825 11 6 -0.000185828 -0.000241633 -0.000947763 12 1 -0.000036361 -0.000006738 -0.000051670 13 1 0.000090999 0.000044538 0.000268323 14 1 -0.000017108 -0.000033986 -0.000113614 15 16 -0.001156880 -0.000755596 0.000197503 16 8 -0.001834270 0.000092574 0.000801427 17 8 -0.000376724 0.002796730 0.001947617 18 1 0.000089129 0.000006794 -0.000061824 19 1 0.000048218 -0.000083627 -0.000162957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796730 RMS 0.000777116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007318848 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 6.45258 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834569 -1.112498 -0.349468 2 6 0 1.606986 -1.556887 0.147516 3 6 0 0.618108 -0.624081 0.484438 4 6 0 0.876569 0.757930 0.355542 5 6 0 2.122013 1.193638 -0.105017 6 6 0 3.092758 0.256838 -0.473873 7 1 0 -1.068124 -0.686888 1.845525 8 1 0 3.593129 -1.836898 -0.644407 9 1 0 1.414263 -2.622420 0.254613 10 6 0 -0.758437 -1.033796 0.842110 11 6 0 -0.274985 1.697825 0.584917 12 1 0 2.328561 2.258737 -0.202292 13 1 0 4.050827 0.595141 -0.865336 14 1 0 -0.055188 2.747510 0.305072 15 16 0 -1.808373 -0.280200 -0.478932 16 8 0 -1.337507 1.348807 -0.312833 17 8 0 -3.186297 -0.473077 -0.045179 18 1 0 -0.649721 1.673248 1.625362 19 1 0 -0.917479 -2.124742 0.861419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396938 0.000000 3 C 2.417984 1.400543 0.000000 4 C 2.798090 2.436219 1.411868 0.000000 5 C 2.426058 2.809700 2.431725 1.397528 0.000000 6 C 1.399007 2.425540 2.796117 2.418784 1.398569 7 H 4.497794 3.285779 2.167921 2.844183 4.185446 8 H 1.089567 2.156459 3.405285 3.887509 3.411637 9 H 2.159178 1.088105 2.163340 3.424335 3.897761 10 C 3.786258 2.520180 1.480092 2.473920 3.762380 11 C 4.294220 3.785008 2.489771 1.504025 2.544762 12 H 3.412174 3.898978 3.421679 2.161453 1.089294 13 H 2.159036 3.410199 3.884836 3.404843 2.157918 14 H 4.866085 4.616869 3.442837 2.197532 2.706085 15 S 4.718729 3.699601 2.633277 2.997161 4.214255 16 O 4.844129 4.162333 2.890045 2.387047 3.469228 17 O 6.062366 4.918062 3.844060 4.264133 5.564141 18 H 4.878587 4.208388 2.861262 2.186278 3.302536 19 H 4.070472 2.684219 2.179937 3.432829 4.602624 6 7 8 9 10 6 C 0.000000 7 H 4.856250 0.000000 8 H 2.159440 5.408286 0.000000 9 H 3.411475 3.526971 2.484500 0.000000 10 C 4.269573 1.105935 4.668065 2.754905 0.000000 11 C 3.813027 2.811593 5.382175 4.650503 2.785970 12 H 2.159943 4.940418 4.309155 4.987023 4.632613 13 H 1.088847 5.932623 2.484574 4.307953 5.357036 14 H 4.088981 3.897964 5.935362 5.567583 3.883458 15 S 4.930469 2.473148 5.623782 4.050860 1.848087 16 O 4.565696 2.979116 5.879611 4.864656 2.710353 17 O 6.335857 2.847302 6.941160 5.086718 2.645031 18 H 4.518756 2.407026 5.956069 4.959007 2.820176 19 H 4.851487 1.748880 4.764027 2.460267 1.102646 11 12 13 14 15 11 C 0.000000 12 H 2.777188 0.000000 13 H 4.693804 2.484629 0.000000 14 H 1.108361 2.485674 4.781413 0.000000 15 S 2.719492 4.861785 5.936814 3.585436 0.000000 16 O 1.434128 3.778921 5.468767 1.995625 1.703809 17 O 3.685861 6.156391 7.361366 4.505408 1.457400 18 H 1.106145 3.543060 5.427803 1.802962 3.096205 19 H 3.886035 5.557260 5.921444 4.979147 2.447972 16 17 18 19 16 O 0.000000 17 O 2.609391 0.000000 18 H 2.082045 3.719091 0.000000 19 H 3.690641 2.949144 3.883302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395454 0.7306245 0.6014945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9874189738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.742830804430E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-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 0.001238668 0.000181256 0.001309691 2 6 0.000750481 -0.000098901 -0.000316626 3 6 0.000144450 -0.000435425 -0.001289655 4 6 -0.000200986 -0.000339726 -0.001269046 5 6 0.000046220 -0.000085713 -0.000294550 6 6 0.000883695 0.000277773 0.001323203 7 1 0.000068002 -0.000147553 -0.000077577 8 1 0.000134561 0.000052426 0.000227090 9 1 0.000078705 -0.000011154 -0.000043362 10 6 0.000239379 -0.000858433 -0.001202626 11 6 -0.000085269 -0.000257251 -0.000813888 12 1 -0.000024493 -0.000005898 -0.000040208 13 1 0.000078549 0.000041911 0.000231310 14 1 -0.000010369 -0.000031351 -0.000093153 15 16 -0.001649712 -0.000364688 0.000203248 16 8 -0.001311861 -0.000003793 0.000496457 17 8 -0.000494344 0.002156912 0.001872233 18 1 0.000074554 -0.000003540 -0.000056175 19 1 0.000039772 -0.000066852 -0.000166365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156912 RMS 0.000685327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008095418 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.72138 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845087 -1.110816 -0.338615 2 6 0 1.613107 -1.557851 0.145189 3 6 0 0.619168 -0.627421 0.473781 4 6 0 0.875075 0.755101 0.345429 5 6 0 2.122524 1.193360 -0.107085 6 6 0 3.100389 0.258974 -0.463062 7 1 0 -1.062038 -0.701241 1.838949 8 1 0 3.609232 -1.833526 -0.623089 9 1 0 1.422009 -2.623844 0.250712 10 6 0 -0.756451 -1.040747 0.831520 11 6 0 -0.275296 1.695587 0.578313 12 1 0 2.326402 2.258876 -0.205760 13 1 0 4.061772 0.599595 -0.844242 14 1 0 -0.055704 2.744845 0.296177 15 16 0 -1.814071 -0.280859 -0.478384 16 8 0 -1.344848 1.348562 -0.310605 17 8 0 -3.190159 -0.460760 -0.032875 18 1 0 -0.643079 1.672624 1.621478 19 1 0 -0.913636 -2.132155 0.844152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418341 1.400567 0.000000 4 C 2.798305 2.436089 1.411853 0.000000 5 C 2.425888 2.809325 2.431611 1.397487 0.000000 6 C 1.398926 2.425454 2.796396 2.419054 1.398577 7 H 4.491677 3.280093 2.166930 2.846742 4.185451 8 H 1.089565 2.156562 3.405627 3.887753 3.411539 9 H 2.159099 1.088115 2.163335 3.424233 3.897407 10 C 3.787505 2.520566 1.480250 2.474516 3.763072 11 C 4.295747 3.786624 2.491457 1.504029 2.543923 12 H 3.411966 3.898635 3.421569 2.161365 1.089324 13 H 2.159048 3.410206 3.885135 3.405075 2.157925 14 H 4.866587 4.617458 3.443714 2.197238 2.704515 15 S 4.734566 3.710135 2.635787 2.997229 4.219948 16 O 4.858485 4.171868 2.894327 2.389693 3.476805 17 O 6.077848 4.930180 3.846484 4.259995 5.564730 18 H 4.874095 4.207823 2.863683 2.185164 3.296390 19 H 4.070635 2.683805 2.179653 3.432850 4.602410 6 7 8 9 10 6 C 0.000000 7 H 4.852532 0.000000 8 H 2.159418 5.400413 0.000000 9 H 3.411315 3.519857 2.484366 0.000000 10 C 4.270882 1.106147 4.669429 2.754854 0.000000 11 C 3.813603 2.820098 5.384009 4.652489 2.789830 12 H 2.159830 4.942130 4.309010 4.986707 4.633297 13 H 1.088842 5.928332 2.484709 4.307880 5.358560 14 H 4.088633 3.907474 5.936184 5.568529 3.886945 15 S 4.944044 2.472308 5.643042 4.061203 1.847116 16 O 4.579364 2.983665 5.896289 4.873457 2.712832 17 O 6.346186 2.844372 6.961648 5.102102 2.646979 18 H 4.511903 2.420341 5.950909 4.960163 2.828297 19 H 4.851671 1.749045 4.764274 2.459506 1.102741 11 12 13 14 15 11 C 0.000000 12 H 2.775048 0.000000 13 H 4.694147 2.484428 0.000000 14 H 1.108495 2.482445 4.780822 0.000000 15 S 2.718598 4.864986 5.952695 3.584226 0.000000 16 O 1.433368 3.783878 5.484273 1.994914 1.703917 17 O 3.676930 6.152946 7.373816 4.495440 1.457553 18 H 1.106339 3.535578 5.419114 1.803078 3.097860 19 H 3.889699 5.557096 5.921809 4.982113 2.446872 16 17 18 19 16 O 0.000000 17 O 2.599222 0.000000 18 H 2.080971 3.711580 0.000000 19 H 3.692533 2.957244 3.892785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497183 0.7283469 0.5993588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9106574604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746486026455E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001115543 0.000177384 0.001195856 2 6 0.000707547 -0.000061300 -0.000248783 3 6 0.000150742 -0.000375958 -0.001167048 4 6 -0.000098804 -0.000295032 -0.001072127 5 6 0.000116235 -0.000068930 -0.000201349 6 6 0.000812126 0.000264401 0.001177663 7 1 0.000059561 -0.000138967 -0.000083392 8 1 0.000115680 0.000050458 0.000206126 9 1 0.000074078 -0.000007411 -0.000034451 10 6 0.000192633 -0.000739953 -0.001199380 11 6 -0.000023445 -0.000253241 -0.000710091 12 1 -0.000014450 -0.000004719 -0.000027647 13 1 0.000068616 0.000038283 0.000201386 14 1 -0.000005648 -0.000027536 -0.000076865 15 16 -0.001918833 -0.000087283 0.000186636 16 8 -0.000919619 -0.000055811 0.000228554 17 8 -0.000525428 0.001648329 0.001844032 18 1 0.000059906 -0.000010205 -0.000050595 19 1 0.000033563 -0.000052508 -0.000168525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918833 RMS 0.000621524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008685597 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.99025 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855541 -1.109019 -0.327692 2 6 0 1.619391 -1.558624 0.143121 3 6 0 0.620339 -0.630565 0.463091 4 6 0 0.874201 0.752397 0.335963 5 6 0 2.123659 1.193181 -0.108508 6 6 0 3.108127 0.261204 -0.452315 7 1 0 -1.056287 -0.716147 1.831477 8 1 0 3.624986 -1.830085 -0.601841 9 1 0 1.429927 -2.625062 0.247176 10 6 0 -0.754634 -1.047432 0.819894 11 6 0 -0.275243 1.693213 0.571851 12 1 0 2.325060 2.259098 -0.208185 13 1 0 4.072526 0.604042 -0.823733 14 1 0 -0.055896 2.742188 0.288045 15 16 0 -1.821070 -0.280766 -0.477871 16 8 0 -1.350503 1.348010 -0.309882 17 8 0 -3.194382 -0.450312 -0.019367 18 1 0 -0.637240 1.671301 1.617229 19 1 0 -0.910022 -2.139271 0.824954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418757 1.400635 0.000000 4 C 2.798396 2.435840 1.411805 0.000000 5 C 2.425658 2.808920 2.431613 1.397494 0.000000 6 C 1.398872 2.425418 2.796839 2.419314 1.398557 7 H 4.485394 3.274075 2.165844 2.849556 4.185825 8 H 1.089559 2.156635 3.406000 3.887867 3.411378 9 H 2.158989 1.088124 2.163347 3.424025 3.897018 10 C 3.788682 2.520979 1.480418 2.475212 3.763887 11 C 4.296917 3.787861 2.492757 1.503994 2.543157 12 H 3.411730 3.898254 3.421525 2.161304 1.089347 13 H 2.159094 3.410249 3.885584 3.405317 2.157942 14 H 4.866970 4.617853 3.444328 2.196962 2.703171 15 S 4.751763 3.722274 2.639744 2.999039 4.227272 16 O 4.871152 4.180192 2.897666 2.391898 3.483436 17 O 6.093483 4.942385 3.849332 4.257480 5.566918 18 H 4.869540 4.206874 2.865681 2.184143 3.290794 19 H 4.070562 2.683277 2.179253 3.432828 4.602152 6 7 8 9 10 6 C 0.000000 7 H 4.849048 0.000000 8 H 2.159396 5.392236 0.000000 9 H 3.411184 3.512154 2.484171 0.000000 10 C 4.272232 1.106365 4.670648 2.754856 0.000000 11 C 3.814021 2.828728 5.385441 4.654086 2.793291 12 H 2.159715 4.944271 4.308850 4.986345 4.634069 13 H 1.088831 5.924336 2.484854 4.307817 5.360070 14 H 4.088331 3.917020 5.936874 5.569265 3.890028 15 S 4.958969 2.471343 5.663505 4.073131 1.846417 16 O 4.591385 2.988767 5.911093 4.881230 2.714700 17 O 6.357305 2.840377 6.981893 5.117110 2.648260 18 H 4.505459 2.433395 5.945633 4.960742 2.835671 19 H 4.851723 1.749218 4.764204 2.458695 1.102853 11 12 13 14 15 11 C 0.000000 12 H 2.773132 0.000000 13 H 4.694363 2.484299 0.000000 14 H 1.108606 2.479631 4.780333 0.000000 15 S 2.718104 4.869706 5.969671 3.583394 0.000000 16 O 1.432760 3.788164 5.497888 1.994306 1.703691 17 O 3.669552 6.151488 7.386922 4.487389 1.457724 18 H 1.106497 3.528861 5.411028 1.803189 3.098623 19 H 3.892934 5.556868 5.921969 4.984620 2.445690 16 17 18 19 16 O 0.000000 17 O 2.591959 0.000000 18 H 2.080149 3.703872 0.000000 19 H 3.693644 2.963741 3.901611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599161 0.7258794 0.5971175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8257592040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.749785623294E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-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=1.96D-08 Max=1.94D-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 0.000990765 0.000166952 0.001082786 2 6 0.000647390 -0.000035177 -0.000208192 3 6 0.000147560 -0.000322204 -0.001058108 4 6 -0.000033839 -0.000252766 -0.000908499 5 6 0.000158123 -0.000054090 -0.000111987 6 6 0.000738897 0.000245264 0.001065763 7 1 0.000051765 -0.000131894 -0.000087593 8 1 0.000098964 0.000046982 0.000185011 9 1 0.000067330 -0.000004752 -0.000029388 10 6 0.000155601 -0.000648695 -0.001179774 11 6 0.000007874 -0.000239169 -0.000632614 12 1 -0.000006808 -0.000003371 -0.000015518 13 1 0.000060427 0.000034436 0.000178267 14 1 -0.000002736 -0.000023655 -0.000064448 15 16 -0.002026991 0.000092286 0.000160019 16 8 -0.000634993 -0.000085672 0.000002704 17 8 -0.000494409 0.001269947 0.001835506 18 1 0.000046023 -0.000014055 -0.000045903 19 1 0.000029056 -0.000040367 -0.000168031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026991 RMS 0.000574209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009173404 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 7.25923 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865673 -1.107175 -0.316939 2 6 0 1.625593 -1.559238 0.141162 3 6 0 0.621554 -0.633479 0.452497 4 6 0 0.873772 0.749874 0.327201 5 6 0 2.125267 1.193096 -0.109178 6 6 0 3.115791 0.263466 -0.441605 7 1 0 -1.050964 -0.731490 1.823272 8 1 0 3.640054 -1.826655 -0.581140 9 1 0 1.437674 -2.626101 0.243740 10 6 0 -0.752977 -1.053869 0.807491 11 6 0 -0.275016 1.690798 0.565487 12 1 0 2.324458 2.259397 -0.209388 13 1 0 4.082966 0.608406 -0.803700 14 1 0 -0.055900 2.739613 0.280564 15 16 0 -1.828927 -0.280115 -0.477433 16 8 0 -1.354714 1.347225 -0.310676 17 8 0 -3.198592 -0.441434 -0.004667 18 1 0 -0.632415 1.669471 1.612591 19 1 0 -0.906607 -2.146091 0.804245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397145 0.000000 3 C 2.419191 1.400733 0.000000 4 C 2.798431 2.435538 1.411730 0.000000 5 C 2.425410 2.808503 2.431668 1.397538 0.000000 6 C 1.398842 2.425398 2.797346 2.419567 1.398520 7 H 4.479028 3.267816 2.164705 2.852591 4.186507 8 H 1.089550 2.156684 3.406378 3.887918 3.411192 9 H 2.158860 1.088133 2.163370 3.423764 3.896614 10 C 3.789698 2.521307 1.480569 2.475981 3.764761 11 C 4.297820 3.788812 2.493766 1.503939 2.542487 12 H 3.411493 3.897854 3.421506 2.161267 1.089365 13 H 2.159156 3.410297 3.886088 3.405565 2.157964 14 H 4.867276 4.618113 3.444744 2.196708 2.702055 15 S 4.769597 3.735308 2.644711 3.002149 4.235755 16 O 4.882190 4.187352 2.900217 2.393713 3.489215 17 O 6.108685 4.954141 3.852194 4.255996 5.570107 18 H 4.865128 4.205742 2.867375 2.183228 3.285762 19 H 4.070196 2.682557 2.178761 3.432774 4.601823 6 7 8 9 10 6 C 0.000000 7 H 4.845767 0.000000 8 H 2.159382 5.383887 0.000000 9 H 3.411066 3.503968 2.483952 0.000000 10 C 4.273521 1.106587 4.671639 2.754756 0.000000 11 C 3.814326 2.837533 5.386558 4.655367 2.796464 12 H 2.159600 4.946775 4.308690 4.985960 4.634909 13 H 1.088817 5.920603 2.485000 4.307753 5.361477 14 H 4.088087 3.926660 5.937459 5.569830 3.892824 15 S 4.974636 2.470264 5.684391 4.085881 1.845912 16 O 4.601857 2.994504 5.924050 4.887957 2.716181 17 O 6.368613 2.835101 7.001303 5.131222 2.648719 18 H 4.499513 2.446259 5.940484 4.960944 2.842412 19 H 4.851577 1.749386 4.763765 2.457688 1.102978 11 12 13 14 15 11 C 0.000000 12 H 2.771462 0.000000 13 H 4.694492 2.484216 0.000000 14 H 1.108696 2.477249 4.779946 0.000000 15 S 2.717871 4.875611 5.987186 3.582869 0.000000 16 O 1.432288 3.791915 5.509745 1.993797 1.703210 17 O 3.663166 6.151462 7.400115 4.480729 1.457914 18 H 1.106623 3.522885 5.403623 1.803294 3.098505 19 H 3.895848 5.556578 5.921873 4.986788 2.444430 16 17 18 19 16 O 0.000000 17 O 2.587051 0.000000 18 H 2.079547 3.695499 0.000000 19 H 3.694199 2.968735 3.909875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699321 0.7233541 0.5948617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7383744402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752807578188E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872184 0.000155071 0.000973256 2 6 0.000581317 -0.000017620 -0.000188944 3 6 0.000138547 -0.000276057 -0.000961082 4 6 0.000005041 -0.000215694 -0.000772516 5 6 0.000178842 -0.000040735 -0.000030522 6 6 0.000667981 0.000226086 0.000979454 7 1 0.000044963 -0.000125312 -0.000089856 8 1 0.000084719 0.000042783 0.000164474 9 1 0.000059933 -0.000002944 -0.000027421 10 6 0.000126662 -0.000577620 -0.001144429 11 6 0.000018636 -0.000221157 -0.000575381 12 1 -0.000001434 -0.000002037 -0.000004446 13 1 0.000053291 0.000030863 0.000160665 14 1 -0.000001216 -0.000020257 -0.000055223 15 16 -0.002031917 0.000194264 0.000135461 16 8 -0.000429473 -0.000106982 -0.000182689 17 8 -0.000427342 0.001003616 0.001826343 18 1 0.000033495 -0.000015904 -0.000042409 19 1 0.000025771 -0.000030363 -0.000164734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031917 RMS 0.000535902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009653876 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 7.52827 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875331 -1.105313 -0.306528 2 6 0 1.631562 -1.559723 0.139163 3 6 0 0.622764 -0.636169 0.442076 4 6 0 0.873639 0.747545 0.319146 5 6 0 2.127207 1.193109 -0.109049 6 6 0 3.123264 0.265740 -0.430887 7 1 0 -1.046081 -0.747144 1.814508 8 1 0 3.654258 -1.823265 -0.561314 9 1 0 1.445043 -2.626993 0.240133 10 6 0 -0.751459 -1.060096 0.794560 11 6 0 -0.274762 1.688398 0.559164 12 1 0 2.324467 2.259779 -0.209288 13 1 0 4.093030 0.612679 -0.783986 14 1 0 -0.055832 2.737147 0.273577 15 16 0 -1.837295 -0.279105 -0.477068 16 8 0 -1.357716 1.346225 -0.312930 17 8 0 -3.202532 -0.433723 0.011129 18 1 0 -0.628709 1.667305 1.607549 19 1 0 -0.903352 -2.152637 0.782459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419621 1.400851 0.000000 4 C 2.798450 2.435226 1.411635 0.000000 5 C 2.425167 2.808087 2.431737 1.397608 0.000000 6 C 1.398829 2.425375 2.797857 2.419814 1.398472 7 H 4.472645 3.261416 2.163545 2.855789 4.187410 8 H 1.089539 2.156715 3.406750 3.887944 3.411003 9 H 2.158720 1.088141 2.163402 3.423485 3.896211 10 C 3.790521 2.521500 1.480692 2.476798 3.765655 11 C 4.298527 3.789559 2.494568 1.503875 2.541904 12 H 3.411268 3.897452 3.421488 2.161249 1.089378 13 H 2.159225 3.410331 3.886592 3.405813 2.157985 14 H 4.867519 4.618274 3.445017 2.196477 2.701132 15 S 4.787541 3.748691 2.650322 3.006182 4.245012 16 O 4.891704 4.193412 2.902106 2.395179 3.494238 17 O 6.123101 4.965152 3.854814 4.255048 5.573790 18 H 4.861009 4.204604 2.868885 2.182429 3.281256 19 H 4.069548 2.681634 2.178202 3.432697 4.601422 6 7 8 9 10 6 C 0.000000 7 H 4.842641 0.000000 8 H 2.159376 5.375476 0.000000 9 H 3.410953 3.495453 2.483732 0.000000 10 C 4.274698 1.106813 4.672383 2.754484 0.000000 11 C 3.814544 2.846521 5.387434 4.656406 2.799441 12 H 2.159485 4.949538 4.308539 4.985570 4.635796 13 H 1.088803 5.917073 2.485141 4.307683 5.362748 14 H 4.087882 3.936413 5.937943 5.570256 3.895431 15 S 4.990605 2.469089 5.705144 4.098865 1.845541 16 O 4.610916 3.000884 5.935254 4.893649 2.717437 17 O 6.379681 2.828549 7.019550 5.144204 2.648370 18 H 4.494098 2.458983 5.935642 4.960976 2.848638 19 H 4.851225 1.749545 4.762984 2.456439 1.103115 11 12 13 14 15 11 C 0.000000 12 H 2.770016 0.000000 13 H 4.694553 2.484156 0.000000 14 H 1.108768 2.475250 4.779630 0.000000 15 S 2.717785 4.882407 6.004850 3.582577 0.000000 16 O 1.431929 3.795233 5.520019 1.993378 1.702538 17 O 3.657263 6.152337 7.412988 4.474932 1.458121 18 H 1.106722 3.517552 5.396897 1.803395 3.097551 19 H 3.898529 5.556238 5.921533 4.988711 2.443108 16 17 18 19 16 O 0.000000 17 O 2.583907 0.000000 18 H 2.079131 3.686114 0.000000 19 H 3.694368 2.972515 3.917673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796570 0.7208618 0.5926558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6527423730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755602596284E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-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=9.18D-08 Max=8.72D-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 0.000763827 0.000144379 0.000869454 2 6 0.000516494 -0.000005816 -0.000184535 3 6 0.000126477 -0.000237423 -0.000874720 4 6 0.000027035 -0.000184422 -0.000658681 5 6 0.000185175 -0.000028569 0.000041481 6 6 0.000601590 0.000209503 0.000911025 7 1 0.000039281 -0.000118865 -0.000090321 8 1 0.000072753 0.000038486 0.000145109 9 1 0.000052790 -0.000001695 -0.000027600 10 6 0.000104069 -0.000521260 -0.001096659 11 6 0.000017174 -0.000202780 -0.000532384 12 1 0.000002094 -0.000000837 0.000005373 13 1 0.000046826 0.000027762 0.000147102 14 1 -0.000000659 -0.000017496 -0.000048431 15 16 -0.001976845 0.000239529 0.000119400 16 8 -0.000278907 -0.000126547 -0.000332441 17 8 -0.000345060 0.000824806 0.001806006 18 1 0.000022551 -0.000016444 -0.000040028 19 1 0.000023333 -0.000022313 -0.000159150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976845 RMS 0.000502729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010186757 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.79737 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884447 -1.103439 -0.296572 2 6 0 1.637215 -1.560102 0.136999 3 6 0 0.623935 -0.638655 0.431872 4 6 0 0.873691 0.745399 0.311775 5 6 0 2.129362 1.193222 -0.108108 6 6 0 3.130480 0.268030 -0.420122 7 1 0 -1.041598 -0.763001 1.805350 8 1 0 3.667534 -1.819912 -0.542563 9 1 0 1.451937 -2.627769 0.236133 10 6 0 -0.750060 -1.066153 0.781315 11 6 0 -0.274583 1.686037 0.552832 12 1 0 2.324954 2.260255 -0.207862 13 1 0 4.102692 0.616888 -0.764449 14 1 0 -0.055780 2.734788 0.266933 15 16 0 -1.845927 -0.277909 -0.476751 16 8 0 -1.359705 1.344991 -0.316561 17 8 0 -3.206054 -0.426777 0.027876 18 1 0 -0.626153 1.664936 1.602096 19 1 0 -0.900215 -2.158937 0.759976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420035 1.400982 0.000000 4 C 2.798469 2.434923 1.411526 0.000000 5 C 2.424938 2.807682 2.431802 1.397697 0.000000 6 C 1.398829 2.425343 2.798345 2.420052 1.398417 7 H 4.466296 3.254966 2.162384 2.859085 4.188450 8 H 1.089527 2.156733 3.407108 3.887965 3.410821 9 H 2.158573 1.088149 2.163440 3.423207 3.895815 10 C 3.791157 2.521549 1.480786 2.477651 3.766552 11 C 4.299085 3.790159 2.495227 1.503809 2.541389 12 H 3.411061 3.897055 3.421462 2.161244 1.089388 13 H 2.159295 3.410347 3.887071 3.406057 2.158003 14 H 4.867696 4.618354 3.445190 2.196269 2.700357 15 S 4.805248 3.762046 2.656305 3.010856 4.254768 16 O 4.899799 4.198429 2.903417 2.396325 3.498581 17 O 6.136557 4.975297 3.857061 4.254281 5.577593 18 H 4.857279 4.203595 2.870309 2.181744 3.277220 19 H 4.068665 2.680533 2.177600 3.432607 4.600964 6 7 8 9 10 6 C 0.000000 7 H 4.839626 0.000000 8 H 2.159379 5.367092 0.000000 9 H 3.410839 3.486763 2.483519 0.000000 10 C 4.275755 1.107043 4.672894 2.754025 0.000000 11 C 3.814687 2.855679 5.388121 4.657262 2.802291 12 H 2.159372 4.952451 4.308399 4.985184 4.636720 13 H 1.088788 5.913686 2.485274 4.307605 5.363880 14 H 4.087688 3.946275 5.938320 5.570563 3.897918 15 S 5.006584 2.467842 5.725413 4.111685 1.845261 16 O 4.618693 3.007878 5.944814 4.898328 2.718569 17 O 6.390236 2.820874 7.036507 5.156026 2.647334 18 H 4.489210 2.471596 5.931229 4.961011 2.854450 19 H 4.850701 1.749695 4.761919 2.454961 1.103257 11 12 13 14 15 11 C 0.000000 12 H 2.768749 0.000000 13 H 4.694555 2.484109 0.000000 14 H 1.108824 2.473562 4.779345 0.000000 15 S 2.717766 4.889870 6.022417 3.582462 0.000000 16 O 1.431659 3.798188 5.528880 1.993043 1.701728 17 O 3.651450 6.153678 7.425279 4.469548 1.458339 18 H 1.106798 3.512746 5.390818 1.803488 3.095820 19 H 3.901045 5.555869 5.920993 4.990461 2.441748 16 17 18 19 16 O 0.000000 17 O 2.582016 0.000000 18 H 2.078872 3.675503 0.000000 19 H 3.694262 2.975439 3.925083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890460 0.7184567 0.5905399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5716070182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758204845557E-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=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667194 0.000135767 0.000772771 2 6 0.000456683 0.000002329 -0.000189246 3 6 0.000113277 -0.000205331 -0.000797758 4 6 0.000038640 -0.000158504 -0.000562475 5 6 0.000182390 -0.000017468 0.000103780 6 6 0.000540717 0.000196025 0.000854562 7 1 0.000034663 -0.000112482 -0.000089346 8 1 0.000062742 0.000034450 0.000127246 9 1 0.000046338 -0.000000767 -0.000029070 10 6 0.000086296 -0.000475562 -0.001040613 11 6 0.000009208 -0.000185843 -0.000498896 12 1 0.000004225 0.000000160 0.000013910 13 1 0.000040897 0.000025142 0.000136327 14 1 -0.000000724 -0.000015334 -0.000043388 15 16 -0.001890237 0.000246586 0.000113104 16 8 -0.000166107 -0.000146828 -0.000451915 17 8 -0.000260862 0.000709790 0.001771504 18 1 0.000013194 -0.000016200 -0.000038505 19 1 0.000021467 -0.000015932 -0.000151992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890237 RMS 0.000472955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010786546 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 8.06650 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892998 -1.101546 -0.287142 2 6 0 1.642520 -1.560390 0.134582 3 6 0 0.625048 -0.640965 0.421905 4 6 0 0.873849 0.743419 0.305059 5 6 0 2.131643 1.193439 -0.106366 6 6 0 3.137402 0.270351 -0.409286 7 1 0 -1.037458 -0.778973 1.795936 8 1 0 3.679883 -1.816581 -0.525004 9 1 0 1.458326 -2.628448 0.231582 10 6 0 -0.748758 -1.072076 0.767930 11 6 0 -0.274541 1.683722 0.546457 12 1 0 2.325799 2.260835 -0.205125 13 1 0 4.111943 0.621068 -0.744990 14 1 0 -0.055807 2.732520 0.260511 15 16 0 -1.854663 -0.276662 -0.476447 16 8 0 -1.360831 1.343491 -0.321471 17 8 0 -3.209085 -0.420259 0.045411 18 1 0 -0.624732 1.662459 1.596237 19 1 0 -0.897162 -2.165019 0.737106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420430 1.401123 0.000000 4 C 2.798493 2.434636 1.411409 0.000000 5 C 2.424726 2.807289 2.431859 1.397797 0.000000 6 C 1.398840 2.425299 2.798803 2.420279 1.398357 7 H 4.460017 3.248537 2.161234 2.862426 4.189554 8 H 1.089514 2.156742 3.407451 3.887986 3.410649 9 H 2.158422 1.088156 2.163484 3.422937 3.895431 10 C 3.791627 2.521466 1.480856 2.478533 3.767448 11 C 4.299525 3.790650 2.495786 1.503743 2.540921 12 H 3.410872 3.896669 3.421427 2.161249 1.089396 13 H 2.159363 3.410345 3.887519 3.406292 2.158016 14 H 4.867796 4.618360 3.445288 2.196080 2.699687 15 S 4.822505 3.775130 2.662465 3.015973 4.264832 16 O 4.906572 4.202455 2.904202 2.397169 3.502308 17 O 6.148997 4.984569 3.858891 4.253459 5.581258 18 H 4.853995 4.202811 2.871719 2.181174 3.273598 19 H 4.067600 2.679290 2.176973 3.432514 4.600472 6 7 8 9 10 6 C 0.000000 7 H 4.836686 0.000000 8 H 2.159389 5.358796 0.000000 9 H 3.410724 3.478031 2.483317 0.000000 10 C 4.276702 1.107273 4.673203 2.753395 0.000000 11 C 3.814763 2.864979 5.388657 4.657981 2.805059 12 H 2.159260 4.955418 4.308270 4.984808 4.637675 13 H 1.088774 5.910393 2.485398 4.307520 5.364893 14 H 4.087479 3.956229 5.938580 5.570764 3.900333 15 S 5.022394 2.466550 5.744990 4.124088 1.845042 16 O 4.625304 3.015433 5.952838 4.902022 2.719630 17 O 6.400124 2.812291 7.052161 5.166768 2.645771 18 H 4.484834 2.484111 5.927318 4.961179 2.859922 19 H 4.850045 1.749837 4.760637 2.453293 1.103403 11 12 13 14 15 11 C 0.000000 12 H 2.767617 0.000000 13 H 4.694497 2.484069 0.000000 14 H 1.108866 2.472115 4.779058 0.000000 15 S 2.717761 4.897833 6.039736 3.582480 0.000000 16 O 1.431462 3.800828 5.536471 1.992784 1.700818 17 O 3.645454 6.155158 7.436837 4.464240 1.458566 18 H 1.106853 3.508361 5.385344 1.803571 3.093370 19 H 3.903436 5.555489 5.920305 4.992084 2.440371 16 17 18 19 16 O 0.000000 17 O 2.580980 0.000000 18 H 2.078746 3.663557 0.000000 19 H 3.693943 2.977855 3.932163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980874 0.7161672 0.5885367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4965430596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000404 -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) = -0.760639120774E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-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 0.000582289 0.000129235 0.000683931 2 6 0.000403330 0.000008139 -0.000198609 3 6 0.000100190 -0.000178644 -0.000729023 4 6 0.000043947 -0.000137119 -0.000480490 5 6 0.000174071 -0.000007489 0.000156690 6 6 0.000485606 0.000185113 0.000806006 7 1 0.000030938 -0.000106221 -0.000087324 8 1 0.000054378 0.000030819 0.000111027 9 1 0.000040737 0.000000014 -0.000031147 10 6 0.000072085 -0.000437632 -0.000980222 11 6 -0.000001717 -0.000170996 -0.000471643 12 1 0.000005347 0.000000932 0.000021219 13 1 0.000035451 0.000022919 0.000127427 14 1 -0.000001156 -0.000013677 -0.000039575 15 16 -0.001789185 0.000230114 0.000114826 16 8 -0.000079945 -0.000167943 -0.000545693 17 8 -0.000181663 0.000638877 0.001724140 18 1 0.000005313 -0.000015531 -0.000037602 19 1 0.000019981 -0.000010910 -0.000143937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789185 RMS 0.000445839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011435435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.33565 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900993 -1.099625 -0.278277 2 6 0 1.647472 -1.560598 0.131858 3 6 0 0.626092 -0.643126 0.412187 4 6 0 0.874061 0.741584 0.298965 5 6 0 2.133985 1.193761 -0.103853 6 6 0 3.144013 0.272717 -0.398373 7 1 0 -1.033602 -0.794987 1.786378 8 1 0 3.691339 -1.813258 -0.508693 9 1 0 1.464223 -2.629048 0.226386 10 6 0 -0.747541 -1.077890 0.754535 11 6 0 -0.274674 1.681451 0.540018 12 1 0 2.326902 2.261525 -0.201117 13 1 0 4.120781 0.625251 -0.725551 14 1 0 -0.055955 2.730323 0.254217 15 16 0 -1.863395 -0.275462 -0.476123 16 8 0 -1.361214 1.341695 -0.327554 17 8 0 -3.211598 -0.413902 0.063575 18 1 0 -0.624403 1.659940 1.589987 19 1 0 -0.894164 -2.170906 0.714084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420807 1.401269 0.000000 4 C 2.798520 2.434365 1.411287 0.000000 5 C 2.424530 2.806911 2.431911 1.397903 0.000000 6 C 1.398859 2.425247 2.799232 2.420495 1.398292 7 H 4.453834 3.242183 2.160104 2.865769 4.190668 8 H 1.089501 2.156742 3.407781 3.888006 3.410486 9 H 2.158269 1.088164 2.163532 3.422677 3.895062 10 C 3.791961 2.521273 1.480908 2.479440 3.768344 11 C 4.299866 3.791058 2.496273 1.503678 2.540482 12 H 3.410698 3.896295 3.421387 2.161261 1.089402 13 H 2.159429 3.410329 3.887940 3.406516 2.158024 14 H 4.867812 4.618294 3.445331 2.195909 2.699088 15 S 4.839191 3.787796 2.668673 3.021392 4.275073 16 O 4.912115 4.205539 2.904500 2.397731 3.505473 17 O 6.160426 4.993009 3.860303 4.252431 5.584611 18 H 4.851188 4.202311 2.873162 2.180713 3.270339 19 H 4.066404 2.677943 2.176335 3.432426 4.599967 6 7 8 9 10 6 C 0.000000 7 H 4.833797 0.000000 8 H 2.159405 5.350635 0.000000 9 H 3.410609 3.469364 2.483123 0.000000 10 C 4.277561 1.107505 4.673346 2.752622 0.000000 11 C 3.814777 2.874393 5.389068 4.658597 2.807772 12 H 2.159151 4.958366 4.308149 4.984443 4.638659 13 H 1.088761 5.907159 2.485513 4.307429 5.365808 14 H 4.087236 3.966249 5.938719 5.570868 3.902704 15 S 5.037924 2.465233 5.763762 4.135931 1.844868 16 O 4.630853 3.023484 5.959433 4.904767 2.720644 17 O 6.409262 2.803024 7.066558 5.176552 2.643839 18 H 4.480950 2.496534 5.923951 4.961570 2.865110 19 H 4.849302 1.749974 4.759195 2.451476 1.103548 11 12 13 14 15 11 C 0.000000 12 H 2.766580 0.000000 13 H 4.694384 2.484033 0.000000 14 H 1.108897 2.470852 4.778744 0.000000 15 S 2.717735 4.906171 6.056720 3.582594 0.000000 16 O 1.431323 3.803192 5.542920 1.992598 1.699840 17 O 3.639097 6.156538 7.447573 4.458765 1.458799 18 H 1.106891 3.504306 5.380433 1.803645 3.090257 19 H 3.905729 5.555115 5.919520 4.993608 2.438997 16 17 18 19 16 O 0.000000 17 O 2.580509 0.000000 18 H 2.078734 3.650251 0.000000 19 H 3.693442 2.980055 3.938954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067837 0.7140063 0.5866577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4283353997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762924778287E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508376 0.000124329 0.000603338 2 6 0.000356672 0.000012413 -0.000209473 3 6 0.000087838 -0.000156319 -0.000667497 4 6 0.000045400 -0.000119489 -0.000410332 5 6 0.000162566 0.000001259 0.000200718 6 6 0.000435977 0.000175979 0.000762778 7 1 0.000027926 -0.000100154 -0.000084618 8 1 0.000047380 0.000027637 0.000096487 9 1 0.000035976 0.000000737 -0.000033357 10 6 0.000060524 -0.000405485 -0.000918669 11 6 -0.000013554 -0.000158270 -0.000448523 12 1 0.000005748 0.000001455 0.000027352 13 1 0.000030485 0.000020994 0.000119789 14 1 -0.000001787 -0.000012419 -0.000036620 15 16 -0.001683508 0.000201047 0.000121933 16 8 -0.000013395 -0.000188997 -0.000617447 17 8 -0.000110148 0.000596895 0.001666796 18 1 -0.000001220 -0.000014649 -0.000037126 19 1 0.000018744 -0.000006962 -0.000135528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683508 RMS 0.000421025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012114246 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.60481 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908452 -1.097669 -0.269993 2 6 0 1.652082 -1.560733 0.128800 3 6 0 0.627062 -0.645159 0.402723 4 6 0 0.874291 0.739876 0.293454 5 6 0 2.136336 1.194185 -0.100610 6 6 0 3.150307 0.275137 -0.387389 7 1 0 -1.029980 -0.810992 1.776761 8 1 0 3.701956 -1.809931 -0.493640 9 1 0 1.469661 -2.629578 0.220505 10 6 0 -0.746394 -1.083618 0.741226 11 6 0 -0.274999 1.679218 0.533506 12 1 0 2.328180 2.262324 -0.195904 13 1 0 4.129207 0.629458 -0.706112 14 1 0 -0.056250 2.728181 0.247984 15 16 0 -1.872052 -0.274373 -0.475752 16 8 0 -1.360953 1.339584 -0.334699 17 8 0 -3.213587 -0.407517 0.082223 18 1 0 -0.625099 1.657427 1.583369 19 1 0 -0.891204 -2.176617 0.691082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421168 1.401419 0.000000 4 C 2.798545 2.434106 1.411164 0.000000 5 C 2.424345 2.806547 2.431962 1.398014 0.000000 6 C 1.398882 2.425190 2.799640 2.420698 1.398223 7 H 4.447767 3.235946 2.158997 2.869083 4.191756 8 H 1.089488 2.156737 3.408098 3.888023 3.410330 9 H 2.158113 1.088171 2.163584 3.422427 3.894706 10 C 3.792185 2.520991 1.480950 2.480373 3.769245 11 C 4.300125 3.791400 2.496707 1.503614 2.540059 12 H 3.410537 3.895935 3.421347 2.161276 1.089406 13 H 2.159493 3.410303 3.888340 3.406730 2.158028 14 H 4.867739 4.618159 3.445328 2.195753 2.698535 15 S 4.855241 3.799964 2.674840 3.027007 4.285390 16 O 4.916523 4.207737 2.904341 2.398028 3.508129 17 O 6.170877 5.000682 3.861318 4.251102 5.587536 18 H 4.848865 4.202128 2.874671 2.180355 3.267400 19 H 4.065118 2.676524 2.175694 3.432347 4.599465 6 7 8 9 10 6 C 0.000000 7 H 4.830944 0.000000 8 H 2.159425 5.342641 0.000000 9 H 3.410495 3.460837 2.482935 0.000000 10 C 4.278349 1.107735 4.673355 2.751735 0.000000 11 C 3.814736 2.883890 5.389375 4.659134 2.810448 12 H 2.159044 4.961242 4.308036 4.984090 4.639671 13 H 1.088749 5.903962 2.485620 4.307333 5.366648 14 H 4.086946 3.976312 5.938735 5.570883 3.905048 15 S 5.053104 2.463911 5.781679 4.147144 1.844727 16 O 4.635438 3.031960 5.964709 4.906615 2.721618 17 O 6.417608 2.793276 7.079768 5.185508 2.641673 18 H 4.477533 2.508869 5.921144 4.962240 2.870060 19 H 4.848506 1.750111 4.757641 2.449551 1.103690 11 12 13 14 15 11 C 0.000000 12 H 2.765609 0.000000 13 H 4.694218 2.484002 0.000000 14 H 1.108918 2.469729 4.778388 0.000000 15 S 2.717663 4.914783 6.073309 3.582773 0.000000 16 O 1.431232 3.805314 5.548340 1.992479 1.698816 17 O 3.632274 6.157644 7.457440 4.452961 1.459034 18 H 1.106913 3.500510 5.376046 1.803707 3.086538 19 H 3.907940 5.554762 5.918677 4.995050 2.437641 16 17 18 19 16 O 0.000000 17 O 2.580395 0.000000 18 H 2.078819 3.635616 0.000000 19 H 3.692771 2.982262 3.945489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151411 0.7119777 0.5849073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3672664061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.765077608997E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-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=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444391 0.000120530 0.000531099 2 6 0.000316297 0.000015622 -0.000219754 3 6 0.000076537 -0.000137537 -0.000612322 4 6 0.000044424 -0.000104930 -0.000350297 5 6 0.000149335 0.000008647 0.000236391 6 6 0.000391372 0.000167884 0.000723292 7 1 0.000025458 -0.000094355 -0.000081519 8 1 0.000041507 0.000024890 0.000083605 9 1 0.000031970 0.000001448 -0.000035390 10 6 0.000050921 -0.000377757 -0.000858306 11 6 -0.000025128 -0.000147383 -0.000428246 12 1 0.000005645 0.000001731 0.000032375 13 1 0.000025982 0.000019281 0.000113020 14 1 -0.000002498 -0.000011461 -0.000034282 15 16 -0.001578583 0.000166920 0.000131981 16 8 0.000037945 -0.000208840 -0.000670015 17 8 -0.000046713 0.000572825 0.001602463 18 1 -0.000006533 -0.000013673 -0.000036935 19 1 0.000017670 -0.000003842 -0.000127162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602463 RMS 0.000398243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012806503 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.87398 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915408 -1.095674 -0.262284 2 6 0 1.656373 -1.560802 0.125409 3 6 0 0.627956 -0.647084 0.393513 4 6 0 0.874510 0.738274 0.288487 5 6 0 2.138656 1.194704 -0.096691 6 6 0 3.156283 0.277613 -0.376348 7 1 0 -1.026552 -0.826952 1.767143 8 1 0 3.711794 -1.806592 -0.479817 9 1 0 1.474683 -2.630046 0.213943 10 6 0 -0.745312 -1.089274 0.728068 11 6 0 -0.275524 1.677017 0.526918 12 1 0 2.329561 2.263228 -0.189569 13 1 0 4.137227 0.633698 -0.686669 14 1 0 -0.056706 2.726077 0.241758 15 16 0 -1.880587 -0.273432 -0.475316 16 8 0 -1.360137 1.337148 -0.342786 17 8 0 -3.215055 -0.400977 0.101224 18 1 0 -0.626740 1.654957 1.576411 19 1 0 -0.888270 -2.182167 0.668215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421515 1.401572 0.000000 4 C 2.798567 2.433857 1.411041 0.000000 5 C 2.424169 2.806197 2.432015 1.398125 0.000000 6 C 1.398910 2.425131 2.800033 2.420889 1.398152 7 H 4.441827 3.229847 2.157918 2.872350 4.192793 8 H 1.089475 2.156726 3.408404 3.888035 3.410180 9 H 2.157956 1.088178 2.163638 3.422184 3.894363 10 C 3.792322 2.520640 1.480987 2.481328 3.770153 11 C 4.300314 3.791690 2.497102 1.503551 2.539641 12 H 3.410385 3.895587 3.421309 2.161294 1.089410 13 H 2.159554 3.410270 3.888724 3.406932 2.158028 14 H 4.867576 4.617956 3.445288 2.195611 2.698011 15 S 4.870629 3.811599 2.680908 3.032739 4.295707 16 O 4.919897 4.209116 2.903761 2.398084 3.510329 17 O 6.180398 5.007654 3.861960 4.249412 5.589955 18 H 4.847018 4.202276 2.876265 2.180094 3.264739 19 H 4.063774 2.675060 2.175060 3.432283 4.598981 6 7 8 9 10 6 C 0.000000 7 H 4.828118 0.000000 8 H 2.159446 5.334833 0.000000 9 H 3.410381 3.452500 2.482749 0.000000 10 C 4.279084 1.107965 4.673256 2.750760 0.000000 11 C 3.814645 2.893451 5.389597 4.659610 2.813099 12 H 2.158940 4.964013 4.307928 4.983750 4.640708 13 H 1.088736 5.900788 2.485719 4.307234 5.367429 14 H 4.086604 3.986404 5.938632 5.570815 3.907375 15 S 5.067890 2.462597 5.798735 4.157710 1.844609 16 O 4.639159 3.040791 5.968783 4.907625 2.722547 17 O 6.425147 2.783215 7.091869 5.193756 2.639379 18 H 4.474551 2.521130 5.918892 4.963220 2.874813 19 H 4.847684 1.750250 4.756010 2.447552 1.103827 11 12 13 14 15 11 C 0.000000 12 H 2.764682 0.000000 13 H 4.694004 2.483974 0.000000 14 H 1.108930 2.468713 4.777980 0.000000 15 S 2.717527 4.923580 6.089469 3.582986 0.000000 16 O 1.431183 3.807227 5.552847 1.992423 1.697763 17 O 3.624930 6.158353 7.466416 4.446727 1.459271 18 H 1.106921 3.496913 5.372140 1.803756 3.082272 19 H 3.910080 5.554437 5.917806 4.996422 2.436314 16 17 18 19 16 O 0.000000 17 O 2.580493 0.000000 18 H 2.078988 3.619725 0.000000 19 H 3.691932 2.984635 3.951802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231661 0.7100802 0.5832856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3133023176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.767110614686E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-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 0.000389202 0.000117405 0.000467111 2 6 0.000281516 0.000018041 -0.000228166 3 6 0.000066371 -0.000121688 -0.000562854 4 6 0.000041877 -0.000092841 -0.000299124 5 6 0.000135291 0.000014588 0.000264295 6 6 0.000351294 0.000160248 0.000686553 7 1 0.000023406 -0.000088891 -0.000078257 8 1 0.000036553 0.000022544 0.000072321 9 1 0.000028622 0.000002163 -0.000037050 10 6 0.000042842 -0.000353498 -0.000800610 11 6 -0.000035721 -0.000137956 -0.000409998 12 1 0.000005196 0.000001779 0.000036343 13 1 0.000021912 0.000017709 0.000106868 14 1 -0.000003208 -0.000010727 -0.000032403 15 16 -0.001477002 0.000132606 0.000142984 16 8 0.000076909 -0.000226438 -0.000705700 17 8 0.000008982 0.000558952 0.001533694 18 1 -0.000010743 -0.000012656 -0.000036908 19 1 0.000016700 -0.000001341 -0.000119098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533694 RMS 0.000377204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013506592 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 9.14316 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921896 -1.093641 -0.255125 2 6 0 1.660371 -1.560811 0.121700 3 6 0 0.628775 -0.648917 0.384549 4 6 0 0.874700 0.736764 0.284015 5 6 0 2.140915 1.195307 -0.092159 6 6 0 3.161947 0.280141 -0.365264 7 1 0 -1.023285 -0.842847 1.757561 8 1 0 3.720922 -1.803238 -0.467162 9 1 0 1.479338 -2.630457 0.206736 10 6 0 -0.744286 -1.094873 0.715097 11 6 0 -0.276243 1.674846 0.520253 12 1 0 2.330989 2.264224 -0.182212 13 1 0 4.144847 0.637974 -0.667231 14 1 0 -0.057327 2.723999 0.235496 15 16 0 -1.888971 -0.272652 -0.474807 16 8 0 -1.358853 1.334394 -0.351692 17 8 0 -3.216011 -0.394204 0.120471 18 1 0 -0.629231 1.652560 1.569143 19 1 0 -0.885358 -2.187570 0.645549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421852 1.401725 0.000000 4 C 2.798583 2.433614 1.410920 0.000000 5 C 2.424000 2.805860 2.432073 1.398237 0.000000 6 C 1.398940 2.425071 2.800416 2.421067 1.398078 7 H 4.436018 3.223899 2.156866 2.875562 4.193768 8 H 1.089463 2.156710 3.408702 3.888040 3.410033 9 H 2.157798 1.088185 2.163695 3.421949 3.894033 10 C 3.792390 2.520237 1.481024 2.482305 3.771070 11 C 4.300445 3.791938 2.497468 1.503488 2.539223 12 H 3.410241 3.895251 3.421277 2.161314 1.089413 13 H 2.159614 3.410233 3.889099 3.407123 2.158025 14 H 4.867325 4.617687 3.445216 2.195480 2.697503 15 S 4.885358 3.822696 2.686840 3.038521 4.305961 16 O 4.922346 4.209754 2.902798 2.397925 3.512133 17 O 6.189037 5.013988 3.862252 4.247323 5.591816 18 H 4.845625 4.202752 2.877957 2.179919 3.262317 19 H 4.062397 2.673571 2.174436 3.432235 4.598521 6 7 8 9 10 6 C 0.000000 7 H 4.825314 0.000000 8 H 2.159469 5.327217 0.000000 9 H 3.410270 3.444376 2.482565 0.000000 10 C 4.279778 1.108192 4.673072 2.749719 0.000000 11 C 3.814511 2.903064 5.389748 4.660042 2.815736 12 H 2.158838 4.966665 4.307825 4.983421 4.641767 13 H 1.088724 5.897629 2.485811 4.307133 5.368166 14 H 4.086206 3.996517 5.938415 5.570670 3.909695 15 S 5.082259 2.461301 5.814951 4.167643 1.844511 16 O 4.642119 3.049906 5.971782 4.907872 2.723429 17 O 6.431876 2.772975 7.102938 5.201401 2.637032 18 H 4.471968 2.533344 5.917171 4.964519 2.879413 19 H 4.846856 1.750393 4.754330 2.445504 1.103959 11 12 13 14 15 11 C 0.000000 12 H 2.763780 0.000000 13 H 4.693746 2.483950 0.000000 14 H 1.108933 2.467777 4.777518 0.000000 15 S 2.717312 4.932485 6.105180 3.583207 0.000000 16 O 1.431168 3.808968 5.556552 1.992426 1.696696 17 O 3.617047 6.158576 7.474496 4.440012 1.459509 18 H 1.106918 3.493463 5.368666 1.803794 3.077518 19 H 3.912158 5.554146 5.916929 4.997729 2.435025 16 17 18 19 16 O 0.000000 17 O 2.580702 0.000000 18 H 2.079227 3.602682 0.000000 19 H 3.690923 2.987275 3.957932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308644 0.7083094 0.5817894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2661948575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000281 -0.000183 -0.000165 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) = -0.769034313586E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341678 0.000114572 0.000411072 2 6 0.000251635 0.000019858 -0.000234045 3 6 0.000057335 -0.000108276 -0.000518454 4 6 0.000038326 -0.000082764 -0.000255825 5 6 0.000121041 0.000019058 0.000285008 6 6 0.000315249 0.000152726 0.000651928 7 1 0.000021678 -0.000083794 -0.000075012 8 1 0.000032341 0.000020555 0.000062548 9 1 0.000025822 0.000002877 -0.000038240 10 6 0.000035941 -0.000332016 -0.000746460 11 6 -0.000044930 -0.000129615 -0.000393248 12 1 0.000004515 0.000001627 0.000039317 13 1 0.000018240 0.000016235 0.000101180 14 1 -0.000003860 -0.000010154 -0.000030884 15 16 -0.001380316 0.000100949 0.000153886 16 8 0.000105476 -0.000241049 -0.000726481 17 8 0.000057986 0.000550110 0.001462136 18 1 -0.000013961 -0.000011620 -0.000036941 19 1 0.000015805 0.000000722 -0.000111487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462136 RMS 0.000357612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014228277 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.41235 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927958 -1.091573 -0.248478 2 6 0 1.664106 -1.560766 0.117701 3 6 0 0.629520 -0.650672 0.375820 4 6 0 0.874845 0.735328 0.279985 5 6 0 2.143087 1.195981 -0.087081 6 6 0 3.167308 0.282714 -0.354152 7 1 0 -1.020152 -0.858676 1.748034 8 1 0 3.729413 -1.799869 -0.455583 9 1 0 1.483675 -2.630815 0.198943 10 6 0 -0.743312 -1.100426 0.702325 11 6 0 -0.277146 1.672703 0.513511 12 1 0 2.332414 2.265296 -0.173945 13 1 0 4.152079 0.642280 -0.647807 14 1 0 -0.058107 2.721937 0.229158 15 16 0 -1.897185 -0.272034 -0.474218 16 8 0 -1.357182 1.331336 -0.361288 17 8 0 -3.216465 -0.387159 0.139876 18 1 0 -0.632467 1.650262 1.561597 19 1 0 -0.882463 -2.192839 0.623109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422181 1.401879 0.000000 4 C 2.798591 2.433376 1.410803 0.000000 5 C 2.423835 2.805533 2.432138 1.398348 0.000000 6 C 1.398971 2.425012 2.800792 2.421234 1.398003 7 H 4.430335 3.218098 2.155841 2.878720 4.194680 8 H 1.089452 2.156692 3.408991 3.888038 3.409889 9 H 2.157639 1.088191 2.163754 3.421719 3.893714 10 C 3.792403 2.519793 1.481064 2.483303 3.771995 11 C 4.300528 3.792156 2.497814 1.503426 2.538799 12 H 3.410102 3.894926 3.421252 2.161333 1.089415 13 H 2.159672 3.410194 3.889468 3.407304 2.158019 14 H 4.866989 4.617357 3.445118 2.195358 2.696999 15 S 4.899450 3.833274 2.692614 3.044298 4.316103 16 O 4.923986 4.209734 2.901494 2.397582 3.513601 17 O 6.196850 5.019742 3.862215 4.244811 5.593088 18 H 4.844652 4.203544 2.879753 2.179822 3.260094 19 H 4.061004 2.672071 2.173826 3.432204 4.598089 6 7 8 9 10 6 C 0.000000 7 H 4.822528 0.000000 8 H 2.159491 5.319787 0.000000 9 H 3.410160 3.436467 2.482381 0.000000 10 C 4.280440 1.108418 4.672819 2.748627 0.000000 11 C 3.814337 2.912728 5.389843 4.660441 2.818370 12 H 2.158739 4.969195 4.307725 4.983102 4.642846 13 H 1.088712 5.894480 2.485897 4.307031 5.368867 14 H 4.085751 4.006657 5.938090 5.570454 3.912014 15 S 5.096200 2.460028 5.830371 4.176986 1.844427 16 O 4.644423 3.059245 5.973841 4.907440 2.724257 17 O 6.437806 2.762660 7.113054 5.208531 2.634689 18 H 4.469739 2.545551 5.915946 4.966136 2.883907 19 H 4.846034 1.750544 4.752620 2.443429 1.104085 11 12 13 14 15 11 C 0.000000 12 H 2.762891 0.000000 13 H 4.693449 2.483930 0.000000 14 H 1.108930 2.466902 4.776998 0.000000 15 S 2.717009 4.941429 6.120433 3.583407 0.000000 16 O 1.431182 3.810577 5.559572 1.992484 1.695627 17 O 3.608632 6.158251 7.481686 4.432795 1.459748 18 H 1.106906 3.490113 5.365573 1.803821 3.072340 19 H 3.914183 5.553890 5.916057 4.998978 2.433778 16 17 18 19 16 O 0.000000 17 O 2.580954 0.000000 18 H 2.079522 3.584608 0.000000 19 H 3.689742 2.990244 3.963922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382423 0.7066593 0.5804133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2255578264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.770856933308E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300732 0.000111711 0.000362510 2 6 0.000226023 0.000021212 -0.000237120 3 6 0.000049372 -0.000096856 -0.000478552 4 6 0.000034184 -0.000074382 -0.000219517 5 6 0.000107006 0.000022101 0.000299082 6 6 0.000282761 0.000145164 0.000618996 7 1 0.000020206 -0.000079065 -0.000071908 8 1 0.000028727 0.000018873 0.000054181 9 1 0.000023478 0.000003571 -0.000038929 10 6 0.000029955 -0.000312771 -0.000696203 11 6 -0.000052545 -0.000122037 -0.000377617 12 1 0.000003689 0.000001307 0.000041383 13 1 0.000014926 0.000014832 0.000095851 14 1 -0.000004418 -0.000009687 -0.000029647 15 16 -0.001288794 0.000073385 0.000163924 16 8 0.000125171 -0.000252170 -0.000734147 17 8 0.000100853 0.000542891 0.001389039 18 1 -0.000016289 -0.000010572 -0.000036930 19 1 0.000014963 0.000002496 -0.000104395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389039 RMS 0.000339145 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014979266 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.68155 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933636 -1.089473 -0.242290 2 6 0 1.667607 -1.560673 0.113445 3 6 0 0.630194 -0.652365 0.367305 4 6 0 0.874931 0.733953 0.276339 5 6 0 2.145155 1.196712 -0.081528 6 6 0 3.172379 0.285323 -0.343022 7 1 0 -1.017131 -0.874452 1.738562 8 1 0 3.737339 -1.796484 -0.444972 9 1 0 1.487742 -2.631124 0.190632 10 6 0 -0.742384 -1.105947 0.689749 11 6 0 -0.278219 1.670588 0.506689 12 1 0 2.333797 2.266428 -0.164881 13 1 0 4.158940 0.646607 -0.628401 14 1 0 -0.059037 2.719883 0.222708 15 16 0 -1.905222 -0.271567 -0.473548 16 8 0 -1.355202 1.327997 -0.371453 17 8 0 -3.216428 -0.379827 0.159369 18 1 0 -0.636338 1.648088 1.553799 19 1 0 -0.879584 -2.197985 0.600886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422502 1.402032 0.000000 4 C 2.798593 2.433141 1.410690 0.000000 5 C 2.423673 2.805216 2.432209 1.398457 0.000000 6 C 1.399004 2.424954 2.801165 2.421392 1.397926 7 H 4.424768 3.212432 2.154843 2.881833 4.195533 8 H 1.089441 2.156670 3.409274 3.888030 3.409745 9 H 2.157479 1.088198 2.163814 3.421494 3.893403 10 C 3.792373 2.519317 1.481108 2.484321 3.772928 11 C 4.300572 3.792351 2.498149 1.503363 2.538365 12 H 3.409967 3.894609 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889833 3.407476 2.158012 14 H 4.866571 4.616969 3.444997 2.195243 2.696493 15 S 4.912942 3.843366 2.698217 3.050025 4.326092 16 O 4.924935 4.209147 2.899895 2.397086 3.514796 17 O 6.203887 5.024968 3.861866 4.241863 5.593753 18 H 4.844058 4.204633 2.881659 2.179790 3.258027 19 H 4.059605 2.670571 2.173231 3.432188 4.597684 6 7 8 9 10 6 C 0.000000 7 H 4.819757 0.000000 8 H 2.159513 5.312527 0.000000 9 H 3.410051 3.428756 2.482197 0.000000 10 C 4.281077 1.108641 4.672510 2.747498 0.000000 11 C 3.814130 2.922453 5.389893 4.660819 2.821012 12 H 2.158641 4.971614 4.307626 4.982792 4.643943 13 H 1.088701 5.891336 2.485978 4.306928 5.369538 14 H 4.085239 4.016840 5.937663 5.570173 3.914342 15 S 5.109715 2.458782 5.845056 4.185791 1.844354 16 O 4.646178 3.068752 5.975095 4.906415 2.725028 17 O 6.442955 2.752347 7.122290 5.215221 2.632384 18 H 4.467817 2.557802 5.915169 4.968058 2.888346 19 H 4.845223 1.750704 4.750895 2.441342 1.104204 11 12 13 14 15 11 C 0.000000 12 H 2.762003 0.000000 13 H 4.693116 2.483912 0.000000 14 H 1.108921 2.466070 4.776420 0.000000 15 S 2.716609 4.950351 6.135232 3.583566 0.000000 16 O 1.431222 3.812092 5.562021 1.992591 1.694564 17 O 3.599708 6.157337 7.488003 4.425079 1.459988 18 H 1.106886 3.486820 5.362803 1.803837 3.066803 19 H 3.916167 5.553666 5.915198 5.000174 2.432576 16 17 18 19 16 O 0.000000 17 O 2.581199 0.000000 18 H 2.079861 3.565633 0.000000 19 H 3.688387 2.993572 3.969823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453062 0.7051225 0.5791501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1909090696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772584631143E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=2.21D-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 0.000265424 0.000108679 0.000320816 2 6 0.000204014 0.000022196 -0.000237360 3 6 0.000042402 -0.000087143 -0.000442617 4 6 0.000029799 -0.000067329 -0.000189410 5 6 0.000093392 0.000023827 0.000307174 6 6 0.000253455 0.000137413 0.000587405 7 1 0.000018946 -0.000074692 -0.000069034 8 1 0.000025592 0.000017443 0.000047090 9 1 0.000021514 0.000004230 -0.000039116 10 6 0.000024720 -0.000295322 -0.000649821 11 6 -0.000058454 -0.000114970 -0.000362773 12 1 0.000002778 0.000000861 0.000042612 13 1 0.000011921 0.000013477 0.000090807 14 1 -0.000004857 -0.000009286 -0.000028629 15 16 -0.001202516 0.000050464 0.000172820 16 8 0.000137240 -0.000259596 -0.000730409 17 8 0.000138297 0.000535160 0.001315073 18 1 -0.000017830 -0.000009515 -0.000036798 19 1 0.000014164 0.000004102 -0.000097829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315073 RMS 0.000321517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015786719 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.95076 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938974 -1.087348 -0.236504 2 6 0 1.670906 -1.560537 0.108970 3 6 0 0.630802 -0.654005 0.358980 4 6 0 0.874950 0.732624 0.273019 5 6 0 2.147104 1.197483 -0.075570 6 6 0 3.177176 0.287958 -0.331878 7 1 0 -1.014201 -0.890200 1.729136 8 1 0 3.744772 -1.793087 -0.435206 9 1 0 1.491586 -2.631386 0.181876 10 6 0 -0.741500 -1.111449 0.677349 11 6 0 -0.279444 1.668501 0.499783 12 1 0 2.335106 2.267602 -0.155135 13 1 0 4.165448 0.650945 -0.609013 14 1 0 -0.060101 2.717832 0.216109 15 16 0 -1.913080 -0.271234 -0.472797 16 8 0 -1.352990 1.324405 -0.382069 17 8 0 -3.215911 -0.372211 0.178895 18 1 0 -0.640735 1.646061 1.545779 19 1 0 -0.876721 -2.203020 0.578849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422818 1.402185 0.000000 4 C 2.798590 2.432909 1.410581 0.000000 5 C 2.423512 2.804906 2.432286 1.398565 0.000000 6 C 1.399036 2.424898 2.801535 2.421543 1.397848 7 H 4.419299 3.206882 2.153869 2.884915 4.196337 8 H 1.089431 2.156647 3.409552 3.888017 3.409603 9 H 2.157320 1.088204 2.163874 3.421273 3.893099 10 C 3.792308 2.518817 1.481157 2.485357 3.773869 11 C 4.300585 3.792531 2.498481 1.503301 2.537917 12 H 3.409834 3.894299 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890196 3.407642 2.158003 14 H 4.866076 4.616525 3.444857 2.195133 2.695977 15 S 4.925882 3.853014 2.703646 3.055665 4.335899 16 O 4.925312 4.208082 2.898049 2.396469 3.515780 17 O 6.210201 5.029711 3.861223 4.238475 5.593803 18 H 4.843797 4.205993 2.883679 2.179814 3.256078 19 H 4.058209 2.669078 2.172652 3.432185 4.597305 6 7 8 9 10 6 C 0.000000 7 H 4.816999 0.000000 8 H 2.159534 5.305413 0.000000 9 H 3.409945 3.421215 2.482012 0.000000 10 C 4.281693 1.108861 4.672156 2.746338 0.000000 11 C 3.813893 2.932257 5.389908 4.661184 2.823676 12 H 2.158544 4.973937 4.307528 4.982488 4.645053 13 H 1.088690 5.888195 2.486055 4.306824 5.370186 14 H 4.084671 4.027090 5.937142 5.569832 3.916687 15 S 5.122818 2.457562 5.859073 4.194123 1.844288 16 O 4.647488 3.078382 5.975680 4.904888 2.725742 17 O 6.447346 2.742096 7.130716 5.221533 2.630141 18 H 4.466149 2.570159 5.914787 4.970269 2.892781 19 H 4.844427 1.750874 4.749163 2.439255 1.104316 11 12 13 14 15 11 C 0.000000 12 H 2.761107 0.000000 13 H 4.692751 2.483896 0.000000 14 H 1.108908 2.465267 4.775784 0.000000 15 S 2.716110 4.959202 6.149591 3.583662 0.000000 16 O 1.431282 3.813551 5.564010 1.992741 1.693515 17 O 3.590309 6.155809 7.493471 4.416887 1.460228 18 H 1.106861 3.483540 5.360297 1.803844 3.060968 19 H 3.918121 5.553470 5.914356 5.001323 2.431419 16 17 18 19 16 O 0.000000 17 O 2.581406 0.000000 18 H 2.080232 3.545888 0.000000 19 H 3.686858 2.997271 3.975684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520636 0.7036908 0.5779919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1617122871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774221785859E-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=9.32D-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=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-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=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234853 0.000105315 0.000285309 2 6 0.000185104 0.000022880 -0.000234912 3 6 0.000036319 -0.000078810 -0.000410132 4 6 0.000025414 -0.000061365 -0.000164720 5 6 0.000080392 0.000024371 0.000309903 6 6 0.000226950 0.000129487 0.000556879 7 1 0.000017866 -0.000070642 -0.000066441 8 1 0.000022845 0.000016212 0.000041138 9 1 0.000019857 0.000004839 -0.000038829 10 6 0.000020093 -0.000279288 -0.000607061 11 6 -0.000062651 -0.000108229 -0.000348423 12 1 0.000001831 0.000000325 0.000043088 13 1 0.000009181 0.000012156 0.000085991 14 1 -0.000005167 -0.000008922 -0.000027771 15 16 -0.001121234 0.000032179 0.000180487 16 8 0.000142813 -0.000263303 -0.000716920 17 8 0.000170824 0.000525610 0.001240648 18 1 -0.000018688 -0.000008454 -0.000036479 19 1 0.000013399 0.000005638 -0.000091755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240648 RMS 0.000304480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016676242 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.21997 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944013 -1.085201 -0.231057 2 6 0 1.674032 -1.560365 0.104311 3 6 0 0.631347 -0.655605 0.350817 4 6 0 0.874896 0.731331 0.269964 5 6 0 2.148927 1.198282 -0.069273 6 6 0 3.181717 0.290607 -0.320723 7 1 0 -1.011345 -0.905951 1.719737 8 1 0 3.751780 -1.789678 -0.426155 9 1 0 1.495249 -2.631604 0.172750 10 6 0 -0.740654 -1.116943 0.665096 11 6 0 -0.280802 1.666445 0.492790 12 1 0 2.336315 2.268801 -0.144818 13 1 0 4.171624 0.655283 -0.589638 14 1 0 -0.061281 2.715778 0.209329 15 16 0 -1.920766 -0.271015 -0.471967 16 8 0 -1.350615 1.320591 -0.393028 17 8 0 -3.214928 -0.364326 0.198415 18 1 0 -0.645552 1.644198 1.537558 19 1 0 -0.873873 -2.207955 0.556946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396820 0.000000 3 C 2.423129 1.402336 0.000000 4 C 2.798581 2.432679 1.410476 0.000000 5 C 2.423352 2.804602 2.432369 1.398671 0.000000 6 C 1.399067 2.424843 2.801904 2.421688 1.397769 7 H 4.413909 3.201423 2.152917 2.887982 4.197103 8 H 1.089422 2.156622 3.409826 3.887999 3.409460 9 H 2.157160 1.088210 2.163934 3.421056 3.892801 10 C 3.792212 2.518295 1.481213 2.486413 3.774817 11 C 4.300574 3.792702 2.498817 1.503239 2.537454 12 H 3.409701 3.893995 3.421216 2.161389 1.089418 13 H 2.159836 3.410077 3.890558 3.407802 2.157993 14 H 4.865508 4.616030 3.444702 2.195025 2.695446 15 S 4.938320 3.862264 2.708904 3.061189 4.345502 16 O 4.925230 4.206630 2.896002 2.395763 3.516613 17 O 6.215839 5.034013 3.860298 4.234648 5.593240 18 H 4.843820 4.207599 2.885813 2.179882 3.254206 19 H 4.056819 2.667596 2.172088 3.432193 4.596947 6 7 8 9 10 6 C 0.000000 7 H 4.814249 0.000000 8 H 2.159554 5.298414 0.000000 9 H 3.409839 3.413805 2.481826 0.000000 10 C 4.282292 1.109080 4.671763 2.745154 0.000000 11 C 3.813629 2.942162 5.389895 4.661546 2.826376 12 H 2.158448 4.976188 4.307430 4.982190 4.646177 13 H 1.088678 5.885052 2.486128 4.306721 5.370812 14 H 4.084047 4.037435 5.936532 5.569436 3.919059 15 S 5.135525 2.456370 5.872496 4.202047 1.844226 16 O 4.648454 3.088101 5.975726 4.902947 2.726398 17 O 6.451008 2.731951 7.138399 5.227521 2.627975 18 H 4.464684 2.582684 5.914745 4.972748 2.897264 19 H 4.843647 1.751055 4.747432 2.437176 1.104423 11 12 13 14 15 11 C 0.000000 12 H 2.760195 0.000000 13 H 4.692355 2.483881 0.000000 14 H 1.108891 2.464483 4.775089 0.000000 15 S 2.715509 4.967940 6.163529 3.583682 0.000000 16 O 1.431359 3.814992 5.565646 1.992928 1.692487 17 O 3.580473 6.153655 7.498118 4.408248 1.460470 18 H 1.106833 3.480237 5.357994 1.803843 3.054898 19 H 3.920054 5.553298 5.913529 5.002428 2.430305 16 17 18 19 16 O 0.000000 17 O 2.581552 0.000000 18 H 2.080624 3.525503 0.000000 19 H 3.685155 3.001341 3.981559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585217 0.7023561 0.5769300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1374080030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.775771333015E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-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=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208254 0.000101565 0.000255242 2 6 0.000168780 0.000023312 -0.000229992 3 6 0.000031032 -0.000071616 -0.000380587 4 6 0.000021239 -0.000056248 -0.000144696 5 6 0.000068088 0.000023903 0.000307920 6 6 0.000202929 0.000121374 0.000527160 7 1 0.000016938 -0.000066870 -0.000064155 8 1 0.000020409 0.000015129 0.000036183 9 1 0.000018452 0.000005387 -0.000038110 10 6 0.000015960 -0.000264341 -0.000567550 11 6 -0.000065198 -0.000101684 -0.000334302 12 1 0.000000882 -0.000000264 0.000042897 13 1 0.000006663 0.000010862 0.000081356 14 1 -0.000005347 -0.000008574 -0.000027019 15 16 -0.001044560 0.000018223 0.000186934 16 8 0.000142941 -0.000263427 -0.000695255 17 8 0.000198841 0.000513490 0.001166020 18 1 -0.000018965 -0.000007397 -0.000035932 19 1 0.000012663 0.000007178 -0.000086114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166020 RMS 0.000287839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017674999 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.48919 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948792 -1.083039 -0.225888 2 6 0 1.677012 -1.560160 0.099505 3 6 0 0.631834 -0.657172 0.342789 4 6 0 0.874762 0.730062 0.267116 5 6 0 2.150616 1.199095 -0.062698 6 6 0 3.186019 0.293260 -0.309554 7 1 0 -1.008545 -0.921744 1.710340 8 1 0 3.758428 -1.786262 -0.417692 9 1 0 1.498771 -2.631781 0.163323 10 6 0 -0.739843 -1.122442 0.652956 11 6 0 -0.282273 1.664421 0.485703 12 1 0 2.337405 2.270008 -0.134032 13 1 0 4.177490 0.659610 -0.570263 14 1 0 -0.062558 2.713719 0.202339 15 16 0 -1.928286 -0.270889 -0.471057 16 8 0 -1.348139 1.316587 -0.404233 17 8 0 -3.213488 -0.356194 0.217900 18 1 0 -0.650688 1.642518 1.529160 19 1 0 -0.871038 -2.212797 0.535116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.423438 1.402487 0.000000 4 C 2.798569 2.432451 1.410376 0.000000 5 C 2.423191 2.804301 2.432457 1.398775 0.000000 6 C 1.399098 2.424789 2.802273 2.421828 1.397689 7 H 4.408573 3.196026 2.151984 2.891056 4.197847 8 H 1.089413 2.156596 3.410097 3.887978 3.409316 9 H 2.157000 1.088216 2.163994 3.420841 3.892506 10 C 3.792091 2.517755 1.481276 2.487487 3.775771 11 C 4.300545 3.792872 2.499163 1.503176 2.536971 12 H 3.409569 3.893694 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890920 3.407958 2.157982 14 H 4.864872 4.615487 3.444534 2.194917 2.694896 15 S 4.950312 3.871166 2.713996 3.066575 4.354888 16 O 4.924798 4.204874 2.893798 2.394998 3.517348 17 O 6.220848 5.037910 3.859104 4.230386 5.592072 18 H 4.844080 4.209424 2.888064 2.179984 3.252374 19 H 4.055439 2.666130 2.171539 3.432209 4.596605 6 7 8 9 10 6 C 0.000000 7 H 4.811505 0.000000 8 H 2.159573 5.291497 0.000000 9 H 3.409734 3.406483 2.481639 0.000000 10 C 4.282877 1.109298 4.671337 2.743946 0.000000 11 C 3.813341 2.952195 5.389861 4.661910 2.829125 12 H 2.158353 4.978390 4.307330 4.981894 4.647313 13 H 1.088667 5.881904 2.486198 4.306616 5.371419 14 H 4.083370 4.047907 5.935840 5.568990 3.921467 15 S 5.147860 2.455204 5.885398 4.209628 1.844165 16 O 4.649167 3.097881 5.975356 4.900677 2.727001 17 O 6.453967 2.721947 7.145395 5.233227 2.625895 18 H 4.463372 2.595443 5.914986 4.975472 2.901842 19 H 4.842882 1.751250 4.745706 2.435112 1.104524 11 12 13 14 15 11 C 0.000000 12 H 2.759261 0.000000 13 H 4.691930 2.483867 0.000000 14 H 1.108872 2.463705 4.774336 0.000000 15 S 2.714807 4.976531 6.177068 3.583614 0.000000 16 O 1.431449 3.816446 5.567025 1.993145 1.691484 17 O 3.570241 6.150870 7.501974 4.399201 1.460713 18 H 1.106802 3.476874 5.355837 1.803836 3.048648 19 H 3.921978 5.553144 5.912717 5.003493 2.429231 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 2.081028 3.504596 0.000000 19 H 3.683281 3.005773 3.987497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646875 0.7011103 0.5759558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1174398542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000179 -0.000161 -0.000205 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) = -0.777235108601E-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=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184937 0.000097384 0.000229876 2 6 0.000154621 0.000023531 -0.000222874 3 6 0.000026442 -0.000065332 -0.000353503 4 6 0.000017424 -0.000051783 -0.000128600 5 6 0.000056551 0.000022592 0.000301847 6 6 0.000181089 0.000113121 0.000498026 7 1 0.000016138 -0.000063328 -0.000062181 8 1 0.000018226 0.000014150 0.000032082 9 1 0.000017250 0.000005867 -0.000037007 10 6 0.000012226 -0.000250194 -0.000530840 11 6 -0.000066209 -0.000095249 -0.000320169 12 1 -0.000000044 -0.000000878 0.000042121 13 1 0.000004334 0.000009587 0.000076856 14 1 -0.000005401 -0.000008229 -0.000026318 15 16 -0.000972050 0.000008120 0.000192216 16 8 0.000138622 -0.000260201 -0.000666916 17 8 0.000222654 0.000498421 0.001091358 18 1 -0.000018760 -0.000006357 -0.000035136 19 1 0.000011951 0.000008777 -0.000080839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091358 RMS 0.000271451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018812883 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.75842 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953348 -1.080867 -0.220936 2 6 0 1.679871 -1.559929 0.094585 3 6 0 0.632268 -0.658716 0.334867 4 6 0 0.874547 0.728808 0.264422 5 6 0 2.152168 1.199910 -0.055904 6 6 0 3.190101 0.295908 -0.298368 7 1 0 -1.005786 -0.937618 1.700914 8 1 0 3.764771 -1.782840 -0.409692 9 1 0 1.502186 -2.631920 0.153663 10 6 0 -0.739063 -1.127956 0.640891 11 6 0 -0.283840 1.662433 0.478518 12 1 0 2.338360 2.271209 -0.122873 13 1 0 4.183067 0.663917 -0.550877 14 1 0 -0.063911 2.711653 0.195114 15 16 0 -1.935651 -0.270836 -0.470071 16 8 0 -1.345621 1.312427 -0.415600 17 8 0 -3.211602 -0.347842 0.237332 18 1 0 -0.656053 1.641033 1.520605 19 1 0 -0.868214 -2.217553 0.513292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396710 0.000000 3 C 2.423745 1.402638 0.000000 4 C 2.798555 2.432223 1.410278 0.000000 5 C 2.423029 2.804001 2.432547 1.398878 0.000000 6 C 1.399128 2.424735 2.802642 2.421967 1.397609 7 H 4.403268 3.190661 2.151068 2.894156 4.198584 8 H 1.089404 2.156570 3.410366 3.887955 3.409171 9 H 2.156840 1.088222 2.164053 3.420628 3.892212 10 C 3.791947 2.517199 1.481346 2.488581 3.776730 11 C 4.300502 3.793044 2.499524 1.503115 2.536468 12 H 3.409435 3.893394 3.421219 2.161423 1.089420 13 H 2.159941 3.410001 3.891282 3.408112 2.157971 14 H 4.864172 4.614900 3.444356 2.194808 2.694325 15 S 4.961908 3.879768 2.718931 3.071804 4.364045 16 O 4.924113 4.202894 2.891479 2.394199 3.518035 17 O 6.225266 5.041432 3.857653 4.225698 5.590308 18 H 4.844531 4.211441 2.890431 2.180112 3.250550 19 H 4.054070 2.664680 2.171003 3.432229 4.596275 6 7 8 9 10 6 C 0.000000 7 H 4.808761 0.000000 8 H 2.159591 5.284626 0.000000 9 H 3.409629 3.399202 2.481451 0.000000 10 C 4.283448 1.109513 4.670880 2.742717 0.000000 11 C 3.813031 2.962385 5.389812 4.662284 2.831935 12 H 2.158257 4.980571 4.307230 4.981600 4.648461 13 H 1.088657 5.878748 2.486267 4.306512 5.372009 14 H 4.082639 4.058540 5.935071 5.568497 3.923919 15 S 5.159846 2.454063 5.897848 4.216929 1.844102 16 O 4.649713 3.107704 5.974682 4.898157 2.727554 17 O 6.456251 2.712108 7.151757 5.238684 2.623906 18 H 4.462166 2.608499 5.915457 4.978419 2.906559 19 H 4.842128 1.751459 4.743989 2.433070 1.104620 11 12 13 14 15 11 C 0.000000 12 H 2.758299 0.000000 13 H 4.691476 2.483852 0.000000 14 H 1.108851 2.462928 4.773526 0.000000 15 S 2.714006 4.984949 6.190235 3.583451 0.000000 16 O 1.431549 3.817941 5.568237 1.993386 1.690510 17 O 3.559658 6.147459 7.505069 4.389789 1.460958 18 H 1.106772 3.473420 5.353772 1.803825 3.042269 19 H 3.923900 5.553000 5.911918 5.004520 2.428195 16 17 18 19 16 O 0.000000 17 O 2.581607 0.000000 18 H 2.081436 3.483280 0.000000 19 H 3.681238 3.010554 3.993542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705668 0.6999457 0.5750612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012727344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.778614167069E-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=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164324 0.000092777 0.000208462 2 6 0.000142231 0.000023571 -0.000213836 3 6 0.000022466 -0.000059775 -0.000328433 4 6 0.000014090 -0.000047801 -0.000115731 5 6 0.000045810 0.000020617 0.000292290 6 6 0.000161166 0.000104763 0.000469292 7 1 0.000015447 -0.000059964 -0.000060510 8 1 0.000016243 0.000013243 0.000028701 9 1 0.000016207 0.000006276 -0.000035571 10 6 0.000008802 -0.000236606 -0.000496477 11 6 -0.000065849 -0.000088870 -0.000305827 12 1 -0.000000930 -0.000001494 0.000040842 13 1 0.000002164 0.000008330 0.000072454 14 1 -0.000005342 -0.000007877 -0.000025621 15 16 -0.000903270 0.000001325 0.000196401 16 8 0.000130807 -0.000253932 -0.000633281 17 8 0.000242536 0.000480288 0.001016793 18 1 -0.000018162 -0.000005346 -0.000034092 19 1 0.000011260 0.000010474 -0.000075857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016793 RMS 0.000255223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020124532 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.02765 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957712 -1.078692 -0.216142 2 6 0 1.682631 -1.559676 0.089583 3 6 0 0.632653 -0.660243 0.327023 4 6 0 0.874249 0.727561 0.261832 5 6 0 2.153581 1.200715 -0.048942 6 6 0 3.193977 0.298543 -0.287161 7 1 0 -1.003054 -0.953615 1.691429 8 1 0 3.770860 -1.779417 -0.402038 9 1 0 1.505524 -2.632024 0.143830 10 6 0 -0.738310 -1.133494 0.628862 11 6 0 -0.285484 1.660481 0.471230 12 1 0 2.339169 2.272392 -0.111429 13 1 0 4.188373 0.668193 -0.531467 14 1 0 -0.065323 2.709579 0.187635 15 16 0 -1.942873 -0.270836 -0.469007 16 8 0 -1.343110 1.308140 -0.427057 17 8 0 -3.209279 -0.339300 0.256697 18 1 0 -0.661566 1.639755 1.511909 19 1 0 -0.865401 -2.222227 0.491402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424052 1.402787 0.000000 4 C 2.798540 2.431996 1.410184 0.000000 5 C 2.422866 2.803701 2.432640 1.398980 0.000000 6 C 1.399157 2.424681 2.803012 2.422105 1.397529 7 H 4.397970 3.185298 2.150165 2.897303 4.199330 8 H 1.089396 2.156543 3.410634 3.887933 3.409025 9 H 2.156680 1.088228 2.164113 3.420416 3.891918 10 C 3.791782 2.516626 1.481423 2.489695 3.777696 11 C 4.300450 3.793224 2.499907 1.503053 2.535942 12 H 3.409299 3.893095 3.421225 2.161438 1.089421 13 H 2.159992 3.409963 3.891644 3.408265 2.157959 14 H 4.863411 4.614271 3.444169 2.194697 2.693729 15 S 4.973159 3.888112 2.723718 3.076865 4.372969 16 O 4.923264 4.200762 2.889084 2.393391 3.518716 17 O 6.229129 5.044604 3.855955 4.220594 5.587963 18 H 4.845130 4.213624 2.892914 2.180256 3.248702 19 H 4.052713 2.663250 2.170479 3.432249 4.595950 6 7 8 9 10 6 C 0.000000 7 H 4.806016 0.000000 8 H 2.159608 5.277766 0.000000 9 H 3.409523 3.391914 2.481262 0.000000 10 C 4.284006 1.109728 4.670395 2.741466 0.000000 11 C 3.812701 2.972758 5.389752 4.662671 2.834819 12 H 2.158161 4.982757 4.307127 4.981306 4.649619 13 H 1.088646 5.875580 2.486335 4.306407 5.372583 14 H 4.081858 4.069364 5.934231 5.567962 3.926424 15 S 5.171508 2.452943 5.909912 4.224006 1.844036 16 O 4.650164 3.117556 5.973804 4.895459 2.728063 17 O 6.457888 2.702455 7.157528 5.243919 2.622010 18 H 4.461022 2.621910 5.916108 4.981567 2.911455 19 H 4.841383 1.751681 4.742282 2.431054 1.104711 11 12 13 14 15 11 C 0.000000 12 H 2.757304 0.000000 13 H 4.690995 2.483836 0.000000 14 H 1.108829 2.462143 4.772661 0.000000 15 S 2.713111 4.993170 6.203053 3.583189 0.000000 16 O 1.431655 3.819500 5.569358 1.993644 1.689568 17 O 3.548764 6.143429 7.507430 4.380056 1.461204 18 H 1.106743 3.469850 5.351750 1.803810 3.035809 19 H 3.925829 5.552861 5.911127 5.005508 2.427192 16 17 18 19 16 O 0.000000 17 O 2.581504 0.000000 18 H 2.081841 3.461655 0.000000 19 H 3.679031 3.015670 3.999736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761639 0.6988554 0.5742384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0884067369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.779909057146E-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=9.29D-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=9.62D-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=2.24D-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 0.000145886 0.000087743 0.000190325 2 6 0.000131309 0.000023455 -0.000203166 3 6 0.000019014 -0.000054766 -0.000304967 4 6 0.000011271 -0.000044174 -0.000105442 5 6 0.000035915 0.000018137 0.000279818 6 6 0.000142922 0.000096377 0.000440785 7 1 0.000014845 -0.000056732 -0.000059129 8 1 0.000014420 0.000012378 0.000025904 9 1 0.000015286 0.000006612 -0.000033856 10 6 0.000005639 -0.000223380 -0.000464003 11 6 -0.000064284 -0.000082523 -0.000291117 12 1 -0.000001756 -0.000002090 0.000039153 13 1 0.000000131 0.000007092 0.000068116 14 1 -0.000005184 -0.000007519 -0.000024889 15 16 -0.000837778 -0.000002724 0.000199517 16 8 0.000120365 -0.000244973 -0.000595619 17 8 0.000258672 0.000459165 0.000942473 18 1 -0.000017258 -0.000004377 -0.000032810 19 1 0.000010585 0.000012299 -0.000071095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942473 RMS 0.000239102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021645781 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.29688 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961911 -1.076518 -0.211454 2 6 0 1.685312 -1.559404 0.084528 3 6 0 0.632993 -0.661758 0.319232 4 6 0 0.873867 0.726315 0.259302 5 6 0 2.154855 1.201502 -0.041859 6 6 0 3.197664 0.301154 -0.275926 7 1 0 -1.000339 -0.969774 1.681850 8 1 0 3.776739 -1.775997 -0.394622 9 1 0 1.508810 -2.632095 0.133882 10 6 0 -0.737582 -1.139065 0.616830 11 6 0 -0.287189 1.658571 0.463835 12 1 0 2.339822 2.273544 -0.099778 13 1 0 4.193426 0.672429 -0.512020 14 1 0 -0.066773 2.707497 0.179887 15 16 0 -1.949964 -0.270868 -0.467867 16 8 0 -1.340650 1.303759 -0.438540 17 8 0 -3.206527 -0.330598 0.275987 18 1 0 -0.667155 1.638692 1.503091 19 1 0 -0.862597 -2.226819 0.469379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424358 1.402936 0.000000 4 C 2.798526 2.431770 1.410092 0.000000 5 C 2.422700 2.803400 2.432733 1.399082 0.000000 6 C 1.399184 2.424626 2.803381 2.422243 1.397448 7 H 4.392655 3.179909 2.149274 2.900519 4.200103 8 H 1.089388 2.156516 3.410902 3.887910 3.408878 9 H 2.156520 1.088234 2.164171 3.420205 3.891622 10 C 3.791598 2.516038 1.481507 2.490831 3.778666 11 C 4.300393 3.793415 2.500314 1.502992 2.535393 12 H 3.409161 3.892794 3.421232 2.161453 1.089422 13 H 2.160042 3.409924 3.892006 3.408417 2.157948 14 H 4.862596 4.613604 3.443975 2.194582 2.693107 15 S 4.984108 3.896242 2.728367 3.081748 4.381655 16 O 4.922329 4.198542 2.886649 2.392595 3.519428 17 O 6.232465 5.047446 3.854017 4.215087 5.585049 18 H 4.845838 4.215951 2.895510 2.180411 3.246806 19 H 4.051368 2.661840 2.169965 3.432265 4.595625 6 7 8 9 10 6 C 0.000000 7 H 4.803267 0.000000 8 H 2.159624 5.270882 0.000000 9 H 3.409416 3.384574 2.481072 0.000000 10 C 4.284554 1.109941 4.669883 2.740192 0.000000 11 C 3.812351 2.983344 5.389686 4.663078 2.837786 12 H 2.158064 4.984976 4.307023 4.981011 4.650789 13 H 1.088635 5.872400 2.486403 4.306301 5.373141 14 H 4.081028 4.080412 5.933326 5.567388 3.928987 15 S 5.182868 2.451845 5.921647 4.230911 1.843964 16 O 4.650586 3.127431 5.972813 4.892651 2.728532 17 O 6.458899 2.693002 7.162743 5.248950 2.620207 18 H 4.459902 2.635729 5.916892 4.984895 2.916565 19 H 4.840645 1.751919 4.740587 2.429069 1.104798 11 12 13 14 15 11 C 0.000000 12 H 2.756273 0.000000 13 H 4.690488 2.483819 0.000000 14 H 1.108808 2.461347 4.771742 0.000000 15 S 2.712126 5.001179 6.215544 3.582827 0.000000 16 O 1.431766 3.821141 5.570455 1.993914 1.688661 17 O 3.537600 6.138790 7.509082 4.370047 1.461450 18 H 1.106717 3.466141 5.349727 1.803793 3.029306 19 H 3.927770 5.552719 5.910342 5.006457 2.426219 16 17 18 19 16 O 0.000000 17 O 2.581312 0.000000 18 H 2.082236 3.439811 0.000000 19 H 3.676660 3.021103 4.006112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814810 0.6978332 0.5734804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783842807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781120044430E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129230 0.000082337 0.000174797 2 6 0.000121525 0.000023211 -0.000191164 3 6 0.000016020 -0.000050197 -0.000282751 4 6 0.000009039 -0.000040777 -0.000097146 5 6 0.000026836 0.000015307 0.000264996 6 6 0.000126159 0.000088003 0.000412381 7 1 0.000014315 -0.000053584 -0.000058014 8 1 0.000012724 0.000011539 0.000023588 9 1 0.000014459 0.000006876 -0.000031903 10 6 0.000002691 -0.000210370 -0.000432981 11 6 -0.000061713 -0.000076205 -0.000275924 12 1 -0.000002512 -0.000002654 0.000037117 13 1 -0.000001776 0.000005876 0.000063820 14 1 -0.000004942 -0.000007153 -0.000024088 15 16 -0.000775176 -0.000004557 0.000201566 16 8 0.000108103 -0.000233717 -0.000555049 17 8 0.000271218 0.000435255 0.000868555 18 1 -0.000016127 -0.000003461 -0.000031315 19 1 0.000009926 0.000014269 -0.000066484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868555 RMS 0.000223065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023422965 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.56611 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965969 -1.074351 -0.206823 2 6 0 1.687930 -1.559119 0.079447 3 6 0 0.633292 -0.663264 0.311472 4 6 0 0.873403 0.725066 0.256794 5 6 0 2.155991 1.202263 -0.034696 6 6 0 3.201171 0.303736 -0.264661 7 1 0 -0.997630 -0.986134 1.672145 8 1 0 3.782441 -1.772586 -0.387348 9 1 0 1.512065 -2.632136 0.123872 10 6 0 -0.736875 -1.144674 0.604760 11 6 0 -0.288940 1.656704 0.456331 12 1 0 2.340315 2.274657 -0.087991 13 1 0 4.198238 0.676616 -0.492529 14 1 0 -0.068244 2.705407 0.171859 15 16 0 -1.956933 -0.270918 -0.466651 16 8 0 -1.338277 1.299312 -0.449999 17 8 0 -3.203353 -0.321771 0.295198 18 1 0 -0.672758 1.637852 1.494165 19 1 0 -0.859800 -2.231327 0.447153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424665 1.403086 0.000000 4 C 2.798513 2.431544 1.410002 0.000000 5 C 2.422532 2.803094 2.432825 1.399184 0.000000 6 C 1.399211 2.424570 2.803751 2.422383 1.397367 7 H 4.387303 3.174466 2.148392 2.903824 4.200919 8 H 1.089380 2.156489 3.411170 3.887890 3.408729 9 H 2.156360 1.088240 2.164230 3.419994 3.891323 10 C 3.791394 2.515432 1.481598 2.491988 3.779642 11 C 4.300333 3.793622 2.500750 1.502932 2.534820 12 H 3.409020 3.892490 3.421239 2.161467 1.089424 13 H 2.160092 3.409884 3.892368 3.408571 2.157936 14 H 4.861730 4.612902 3.443776 2.194462 2.692458 15 S 4.994796 3.904192 2.732889 3.086448 4.390102 16 O 4.921376 4.196292 2.884203 2.391828 3.520199 17 O 6.235298 5.049973 3.851848 4.209190 5.581584 18 H 4.846622 4.218400 2.898218 2.180569 3.244839 19 H 4.050036 2.660451 2.169460 3.432272 4.595293 6 7 8 9 10 6 C 0.000000 7 H 4.800513 0.000000 8 H 2.159639 5.263944 0.000000 9 H 3.409308 3.377136 2.480882 0.000000 10 C 4.285090 1.110153 4.669344 2.738892 0.000000 11 C 3.811985 2.994168 5.389617 4.663507 2.840845 12 H 2.157965 4.987255 4.306915 4.980712 4.651970 13 H 1.088625 5.869207 2.486472 4.306194 5.373684 14 H 4.080153 4.091711 5.932362 5.566780 3.931615 15 S 5.193946 2.450764 5.933104 4.237690 1.843886 16 O 4.651033 3.137324 5.971787 4.889791 2.728968 17 O 6.459306 2.683761 7.167430 5.253790 2.618494 18 H 4.458774 2.650004 5.917769 4.988382 2.921918 19 H 4.839909 1.752172 4.738907 2.427119 1.104882 11 12 13 14 15 11 C 0.000000 12 H 2.755201 0.000000 13 H 4.689954 2.483800 0.000000 14 H 1.108787 2.460533 4.770772 0.000000 15 S 2.711056 5.008960 6.227730 3.582367 0.000000 16 O 1.431877 3.822877 5.571584 1.994190 1.687789 17 O 3.526206 6.133557 7.510049 4.359808 1.461698 18 H 1.106694 3.462275 5.347666 1.803776 3.022798 19 H 3.929727 5.552568 5.909558 5.007364 2.425272 16 17 18 19 16 O 0.000000 17 O 2.581034 0.000000 18 H 2.082618 3.417829 0.000000 19 H 3.674130 3.026836 4.012701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865185 0.6968738 0.5727811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707940089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.782247284384E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-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 0.000113996 0.000076597 0.000161295 2 6 0.000112660 0.000022859 -0.000178099 3 6 0.000013408 -0.000045950 -0.000261479 4 6 0.000007384 -0.000037534 -0.000090311 5 6 0.000018606 0.000012257 0.000248317 6 6 0.000110707 0.000079723 0.000384002 7 1 0.000013841 -0.000050481 -0.000057146 8 1 0.000011121 0.000010714 0.000021641 9 1 0.000013695 0.000007071 -0.000029770 10 6 -0.000000088 -0.000197454 -0.000403042 11 6 -0.000058317 -0.000069930 -0.000260179 12 1 -0.000003190 -0.000003172 0.000034812 13 1 -0.000003568 0.000004688 0.000059543 14 1 -0.000004638 -0.000006780 -0.000023194 15 16 -0.000715148 -0.000004697 0.000202615 16 8 0.000094722 -0.000220569 -0.000512566 17 8 0.000280360 0.000408872 0.000795163 18 1 -0.000014834 -0.000002609 -0.000029639 19 1 0.000009282 0.000016396 -0.000061962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795163 RMS 0.000207119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025519964 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.83534 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969905 -1.072197 -0.202205 2 6 0 1.690497 -1.558822 0.074366 3 6 0 0.633554 -0.664766 0.303725 4 6 0 0.872857 0.723810 0.254274 5 6 0 2.156989 1.202991 -0.027491 6 6 0 3.204511 0.306281 -0.253363 7 1 0 -0.994922 -1.002730 1.662281 8 1 0 3.787998 -1.769190 -0.380129 9 1 0 1.515307 -2.632149 0.113847 10 6 0 -0.736188 -1.150327 0.592617 11 6 0 -0.290723 1.654885 0.448718 12 1 0 2.340643 2.275723 -0.076131 13 1 0 4.202821 0.680746 -0.472985 14 1 0 -0.069720 2.703313 0.163545 15 16 0 -1.963792 -0.270967 -0.465359 16 8 0 -1.336022 1.294825 -0.461389 17 8 0 -3.199763 -0.312849 0.314325 18 1 0 -0.678324 1.637239 1.485147 19 1 0 -0.857011 -2.235747 0.424663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424974 1.403236 0.000000 4 C 2.798504 2.431319 1.409912 0.000000 5 C 2.422362 2.802785 2.432915 1.399286 0.000000 6 C 1.399236 2.424511 2.804122 2.422527 1.397286 7 H 4.381893 3.168942 2.147517 2.907236 4.201795 8 H 1.089372 2.156462 3.411440 3.887874 3.408578 9 H 2.156199 1.088247 2.164287 3.419784 3.891020 10 C 3.791171 2.514808 1.481696 2.493169 3.780624 11 C 4.300276 3.793848 2.501218 1.502873 2.534221 12 H 3.408876 3.892181 3.421245 2.161480 1.089425 13 H 2.160142 3.409843 3.892730 3.408727 2.157923 14 H 4.860820 4.612170 3.443573 2.194337 2.691782 15 S 5.005255 3.911994 2.737293 3.090959 4.398308 16 O 4.920466 4.194062 2.881775 2.391104 3.521055 17 O 6.237645 5.052195 3.849451 4.202916 5.577581 18 H 4.847450 4.220950 2.901036 2.180725 3.242784 19 H 4.048715 2.659085 2.168961 3.432266 4.594950 6 7 8 9 10 6 C 0.000000 7 H 4.797754 0.000000 8 H 2.159655 5.256921 0.000000 9 H 3.409197 3.369556 2.480692 0.000000 10 C 4.285616 1.110364 4.668778 2.737563 0.000000 11 C 3.811602 3.005253 5.389549 4.663962 2.844004 12 H 2.157864 4.989622 4.306805 4.980410 4.653164 13 H 1.088614 5.866003 2.486541 4.306086 5.374212 14 H 4.079235 4.103287 5.931344 5.566142 3.934313 15 S 5.204758 2.449701 5.944326 4.244383 1.843799 16 O 4.651552 3.147234 5.970794 4.886932 2.729377 17 O 6.459126 2.674742 7.171610 5.258444 2.616871 18 H 4.457608 2.664779 5.918703 4.992009 2.927538 19 H 4.839172 1.752441 4.737243 2.425208 1.104964 11 12 13 14 15 11 C 0.000000 12 H 2.754087 0.000000 13 H 4.689395 2.483778 0.000000 14 H 1.108768 2.459700 4.769754 0.000000 15 S 2.709908 5.016501 6.239626 3.581811 0.000000 16 O 1.431988 3.824716 5.572792 1.994468 1.686955 17 O 3.514620 6.127745 7.510349 4.349384 1.461946 18 H 1.106676 3.458238 5.345534 1.803759 3.016314 19 H 3.931702 5.552400 5.908773 5.008226 2.424348 16 17 18 19 16 O 0.000000 17 O 2.580674 0.000000 18 H 2.082983 3.395780 0.000000 19 H 3.671442 3.032853 4.019525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912749 0.6959727 0.5721350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652729905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000135 -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) = -0.783290950779E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099940 0.000070614 0.000149302 2 6 0.000104456 0.000022432 -0.000164241 3 6 0.000011124 -0.000041991 -0.000240888 4 6 0.000006314 -0.000034353 -0.000084501 5 6 0.000011198 0.000009113 0.000230283 6 6 0.000096433 0.000071568 0.000355590 7 1 0.000013415 -0.000047395 -0.000056498 8 1 0.000009591 0.000009897 0.000019974 9 1 0.000012975 0.000007201 -0.000027502 10 6 -0.000002725 -0.000184534 -0.000373864 11 6 -0.000054292 -0.000063726 -0.000243868 12 1 -0.000003784 -0.000003638 0.000032300 13 1 -0.000005255 0.000003533 0.000055263 14 1 -0.000004284 -0.000006402 -0.000022194 15 16 -0.000657373 -0.000003642 0.000202664 16 8 0.000080846 -0.000205926 -0.000469013 17 8 0.000286206 0.000380398 0.000722476 18 1 -0.000013435 -0.000001830 -0.000027815 19 1 0.000008648 0.000018683 -0.000057469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722476 RMS 0.000191287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028016222 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.10457 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973733 -1.070062 -0.197564 2 6 0 1.693025 -1.558518 0.069308 3 6 0 0.633781 -0.666264 0.295975 4 6 0 0.872232 0.722544 0.251714 5 6 0 2.157852 1.203681 -0.020275 6 6 0 3.207690 0.308783 -0.242031 7 1 0 -0.992209 -1.019593 1.652226 8 1 0 3.793431 -1.765816 -0.372889 9 1 0 1.518549 -2.632139 0.103853 10 6 0 -0.735520 -1.156025 0.580371 11 6 0 -0.292526 1.653116 0.440995 12 1 0 2.340804 2.276736 -0.064254 13 1 0 4.207185 0.684811 -0.453388 14 1 0 -0.071185 2.701215 0.154943 15 16 0 -1.970547 -0.271004 -0.463991 16 8 0 -1.333912 1.290324 -0.472677 17 8 0 -3.195761 -0.303866 0.333369 18 1 0 -0.683807 1.636857 1.476050 19 1 0 -0.854227 -2.240072 0.401849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425285 1.403387 0.000000 4 C 2.798499 2.431094 1.409824 0.000000 5 C 2.422190 2.802469 2.433002 1.399389 0.000000 6 C 1.399260 2.424450 2.804492 2.422674 1.397204 7 H 4.376411 3.163313 2.146650 2.910775 4.202748 8 H 1.089365 2.156435 3.411712 3.887861 3.408426 9 H 2.156037 1.088254 2.164345 3.419574 3.890710 10 C 3.790928 2.514164 1.481801 2.494374 3.781612 11 C 4.300222 3.794096 2.501719 1.502815 2.533597 12 H 3.408729 3.891867 3.421248 2.161494 1.089428 13 H 2.160192 3.409800 3.893091 3.408887 2.157911 14 H 4.859868 4.611410 3.443367 2.194206 2.691080 15 S 5.015514 3.919676 2.741588 3.095280 4.406274 16 O 4.919646 4.191897 2.879389 2.390436 3.522015 17 O 6.239520 5.054119 3.846833 4.196278 5.573055 18 H 4.848298 4.223586 2.903959 2.180876 3.240625 19 H 4.047407 2.657743 2.168468 3.432243 4.594589 6 7 8 9 10 6 C 0.000000 7 H 4.794992 0.000000 8 H 2.159670 5.249789 0.000000 9 H 3.409084 3.361795 2.480501 0.000000 10 C 4.286131 1.110575 4.668184 2.736203 0.000000 11 C 3.811204 3.016623 5.389485 4.664447 2.847269 12 H 2.157762 4.992101 4.306693 4.980102 4.654370 13 H 1.088604 5.862790 2.486613 4.305977 5.374725 14 H 4.078277 4.115162 5.930280 5.565476 3.937083 15 S 5.215320 2.448653 5.955350 4.251023 1.843704 16 O 4.652179 3.157165 5.969890 4.884121 2.729763 17 O 6.458376 2.665950 7.175298 5.262913 2.615334 18 H 4.456381 2.680090 5.919663 4.995760 2.933446 19 H 4.838431 1.752726 4.735595 2.423342 1.105043 11 12 13 14 15 11 C 0.000000 12 H 2.752927 0.000000 13 H 4.688810 2.483753 0.000000 14 H 1.108751 2.458846 4.768690 0.000000 15 S 2.708688 5.023795 6.251245 3.581164 0.000000 16 O 1.432096 3.826664 5.574116 1.994742 1.686157 17 O 3.502876 6.121370 7.509999 4.338816 1.462195 18 H 1.106663 3.454020 5.343306 1.803742 3.009882 19 H 3.933695 5.552210 5.907983 5.009035 2.423443 16 17 18 19 16 O 0.000000 17 O 2.580240 0.000000 18 H 2.083328 3.373729 0.000000 19 H 3.668596 3.039139 4.026603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957470 0.6951262 0.5715377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615062783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.784251325265E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086803 0.000064420 0.000138353 2 6 0.000096805 0.000021933 -0.000149863 3 6 0.000009128 -0.000038209 -0.000220802 4 6 0.000005776 -0.000031224 -0.000079320 5 6 0.000004642 0.000005956 0.000211297 6 6 0.000083209 0.000063660 0.000327143 7 1 0.000013026 -0.000044280 -0.000056047 8 1 0.000008118 0.000009085 0.000018506 9 1 0.000012281 0.000007268 -0.000025135 10 6 -0.000005278 -0.000171603 -0.000345146 11 6 -0.000049775 -0.000057614 -0.000226969 12 1 -0.000004287 -0.000004045 0.000029635 13 1 -0.000006830 0.000002419 0.000050991 14 1 -0.000003903 -0.000006026 -0.000021078 15 16 -0.000601669 -0.000001770 0.000201806 16 8 0.000066975 -0.000190224 -0.000425147 17 8 0.000288936 0.000350256 0.000650610 18 1 -0.000011989 -0.000001131 -0.000025873 19 1 0.000008033 0.000021129 -0.000052961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650610 RMS 0.000175607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031015928 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.37381 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977466 -1.067951 -0.192866 2 6 0 1.695522 -1.558210 0.064295 3 6 0 0.633976 -0.667758 0.288209 4 6 0 0.871529 0.721267 0.249092 5 6 0 2.158580 1.204329 -0.013078 6 6 0 3.210716 0.311236 -0.230665 7 1 0 -0.989488 -1.036754 1.641948 8 1 0 3.798758 -1.762469 -0.365562 9 1 0 1.521800 -2.632106 0.093931 10 6 0 -0.734869 -1.161770 0.567992 11 6 0 -0.294340 1.651403 0.433164 12 1 0 2.340798 2.277692 -0.052410 13 1 0 4.211335 0.688804 -0.433739 14 1 0 -0.072627 2.699117 0.146053 15 16 0 -1.977206 -0.271016 -0.462547 16 8 0 -1.331966 1.285832 -0.483833 17 8 0 -3.191353 -0.294854 0.352326 18 1 0 -0.689171 1.636710 1.466886 19 1 0 -0.851449 -2.244292 0.378659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425599 1.403539 0.000000 4 C 2.798500 2.430870 1.409735 0.000000 5 C 2.422015 2.802147 2.433084 1.399493 0.000000 6 C 1.399283 2.424385 2.804862 2.422827 1.397122 7 H 4.370840 3.157560 2.145787 2.914459 4.203795 8 H 1.089357 2.156409 3.411986 3.887854 3.408272 9 H 2.155875 1.088261 2.164402 3.419363 3.890395 10 C 3.790664 2.513499 1.481912 2.495604 3.782606 11 C 4.300176 3.794368 2.502257 1.502759 2.532947 12 H 3.408578 3.891547 3.421248 2.161507 1.089430 13 H 2.160241 3.409754 3.893452 3.409049 2.157899 14 H 4.858882 4.610625 3.443159 2.194068 2.690353 15 S 5.025595 3.927259 2.745781 3.099411 4.413999 16 O 4.918960 4.189834 2.877064 2.389833 3.523090 17 O 6.240933 5.055747 3.843997 4.189292 5.568020 18 H 4.849143 4.226291 2.906986 2.181018 3.238353 19 H 4.046110 2.656426 2.167978 3.432198 4.594205 6 7 8 9 10 6 C 0.000000 7 H 4.792231 0.000000 8 H 2.159685 5.242524 0.000000 9 H 3.408968 3.353815 2.480310 0.000000 10 C 4.286635 1.110784 4.667562 2.734809 0.000000 11 C 3.810792 3.028296 5.389427 4.664964 2.850646 12 H 2.157657 4.994718 4.306577 4.979788 4.655590 13 H 1.088593 5.859573 2.486686 4.305866 5.375223 14 H 4.077283 4.127356 5.929175 5.564787 3.939929 15 S 5.225641 2.447620 5.966204 4.257636 1.843598 16 O 4.652945 3.167119 5.969125 4.881397 2.730132 17 O 6.457067 2.657396 7.178503 5.267194 2.613880 18 H 4.455073 2.695969 5.920623 4.999619 2.939658 19 H 4.837684 1.753027 4.733967 2.421525 1.105120 11 12 13 14 15 11 C 0.000000 12 H 2.751721 0.000000 13 H 4.688201 2.483724 0.000000 14 H 1.108735 2.457968 4.767583 0.000000 15 S 2.707403 5.030833 6.262597 3.580433 0.000000 16 O 1.432199 3.828721 5.575585 1.995010 1.685397 17 O 3.491008 6.114450 7.509013 4.328148 1.462443 18 H 1.106656 3.449612 5.340960 1.803727 3.003525 19 H 3.935705 5.551990 5.907184 5.009786 2.422555 16 17 18 19 16 O 0.000000 17 O 2.579738 0.000000 18 H 2.083651 3.351730 0.000000 19 H 3.665592 3.045677 4.033949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999304 0.6943313 0.5709852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592242147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000127 -0.000158 -0.000260 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) = -0.785128859164E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-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 0.000074444 0.000058113 0.000128061 2 6 0.000089539 0.000021387 -0.000135178 3 6 0.000007375 -0.000034609 -0.000201055 4 6 0.000005734 -0.000028089 -0.000074442 5 6 -0.000001091 0.000002879 0.000191730 6 6 0.000070964 0.000056012 0.000298693 7 1 0.000012669 -0.000041117 -0.000055779 8 1 0.000006683 0.000008284 0.000017158 9 1 0.000011598 0.000007284 -0.000022716 10 6 -0.000007721 -0.000158620 -0.000316666 11 6 -0.000044938 -0.000051640 -0.000209562 12 1 -0.000004699 -0.000004392 0.000026892 13 1 -0.000008300 0.000001353 0.000046718 14 1 -0.000003507 -0.000005656 -0.000019842 15 16 -0.000547874 0.000000472 0.000199996 16 8 0.000053548 -0.000173781 -0.000381540 17 8 0.000288676 0.000318901 0.000579768 18 1 -0.000010528 -0.000000520 -0.000023852 19 1 0.000007429 0.000023737 -0.000048385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579768 RMS 0.000160126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034660356 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.64304 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981111 -1.065870 -0.188083 2 6 0 1.697994 -1.557899 0.059348 3 6 0 0.634142 -0.669250 0.280421 4 6 0 0.870752 0.719980 0.246389 5 6 0 2.159176 1.204931 -0.005923 6 6 0 3.213593 0.313635 -0.219268 7 1 0 -0.986757 -1.054236 1.631420 8 1 0 3.803990 -1.759157 -0.358095 9 1 0 1.525068 -2.632055 0.084119 10 6 0 -0.734234 -1.167562 0.555458 11 6 0 -0.296154 1.649748 0.425228 12 1 0 2.340625 2.278587 -0.040642 13 1 0 4.215277 0.692719 -0.414042 14 1 0 -0.074033 2.697022 0.136878 15 16 0 -1.983774 -0.270992 -0.461026 16 8 0 -1.330202 1.281370 -0.494835 17 8 0 -3.186541 -0.285841 0.371198 18 1 0 -0.694386 1.636800 1.457666 19 1 0 -0.848677 -2.248394 0.355045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425916 1.403692 0.000000 4 C 2.798506 2.430647 1.409646 0.000000 5 C 2.421837 2.801817 2.433162 1.399599 0.000000 6 C 1.399305 2.424316 2.805231 2.422985 1.397039 7 H 4.365169 3.151662 2.144931 2.918303 4.204953 8 H 1.089350 2.156382 3.412263 3.887854 3.408116 9 H 2.155711 1.088268 2.164460 3.419151 3.890072 10 C 3.790380 2.512811 1.482030 2.496861 3.783609 11 C 4.300138 3.794666 2.502832 1.502704 2.532271 12 H 3.408424 3.891220 3.421244 2.161520 1.089434 13 H 2.160291 3.409705 3.893811 3.409217 2.157886 14 H 4.857865 4.609820 3.442949 2.193925 2.689600 15 S 5.035515 3.934760 2.749879 3.103350 4.421483 16 O 4.918439 4.187903 2.874819 2.389303 3.524292 17 O 6.241888 5.057081 3.840945 4.181971 5.562492 18 H 4.849968 4.229052 2.910113 2.181148 3.235957 19 H 4.044827 2.655137 2.167490 3.432125 4.593793 6 7 8 9 10 6 C 0.000000 7 H 4.789474 0.000000 8 H 2.159701 5.235107 0.000000 9 H 3.408848 3.345582 2.480119 0.000000 10 C 4.287130 1.110993 4.666909 2.733376 0.000000 11 C 3.810366 3.040290 5.389379 4.665515 2.854139 12 H 2.157549 4.997496 4.306460 4.979468 4.656826 13 H 1.088583 5.856358 2.486761 4.305753 5.375707 14 H 4.076255 4.139886 5.928034 5.564078 3.942852 15 S 5.235729 2.446598 5.976910 4.264243 1.843483 16 O 4.653871 3.177100 5.968536 4.878795 2.730487 17 O 6.455210 2.649083 7.181230 5.271280 2.612508 18 H 4.453669 2.712443 5.921563 5.003572 2.946187 19 H 4.836927 1.753343 4.732360 2.419764 1.105197 11 12 13 14 15 11 C 0.000000 12 H 2.750468 0.000000 13 H 4.687567 2.483692 0.000000 14 H 1.108723 2.457066 4.766437 0.000000 15 S 2.706058 5.037609 6.273690 3.579624 0.000000 16 O 1.432296 3.830887 5.577219 1.995267 1.684674 17 O 3.479046 6.107001 7.507403 4.317416 1.462691 18 H 1.106655 3.445011 5.338480 1.803715 2.997261 19 H 3.937730 5.551735 5.906375 5.010469 2.421680 16 17 18 19 16 O 0.000000 17 O 2.579178 0.000000 18 H 2.083951 3.329835 0.000000 19 H 3.662430 3.052456 4.041573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038194 0.6935857 0.5704746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582016053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.785924211460E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-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 0.000062748 0.000051761 0.000118128 2 6 0.000082560 0.000020815 -0.000120447 3 6 0.000005810 -0.000031156 -0.000181550 4 6 0.000006150 -0.000024950 -0.000069640 5 6 -0.000006011 -0.000000048 0.000171937 6 6 0.000059626 0.000048690 0.000270277 7 1 0.000012335 -0.000037885 -0.000055666 8 1 0.000005281 0.000007498 0.000015883 9 1 0.000010915 0.000007247 -0.000020285 10 6 -0.000010062 -0.000145598 -0.000288215 11 6 -0.000039920 -0.000045844 -0.000191695 12 1 -0.000005019 -0.000004680 0.000024117 13 1 -0.000009662 0.000000342 0.000042447 14 1 -0.000003108 -0.000005295 -0.000018491 15 16 -0.000495829 0.000002775 0.000197247 16 8 0.000040916 -0.000156953 -0.000338700 17 8 0.000285516 0.000286788 0.000510145 18 1 -0.000009087 0.000000003 -0.000021783 19 1 0.000006842 0.000026492 -0.000043710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510145 RMS 0.000144896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039130193 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.91227 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984673 -1.063823 -0.183192 2 6 0 1.700444 -1.557589 0.054484 3 6 0 0.634279 -0.670738 0.272602 4 6 0 0.869903 0.718682 0.243592 5 6 0 2.159643 1.205485 0.001168 6 6 0 3.216324 0.315976 -0.207842 7 1 0 -0.984017 -1.072061 1.620613 8 1 0 3.809136 -1.755888 -0.350443 9 1 0 1.528355 -2.631987 0.074450 10 6 0 -0.733614 -1.173400 0.542747 11 6 0 -0.297960 1.648155 0.417189 12 1 0 2.340286 2.279419 -0.028988 13 1 0 4.219013 0.696549 -0.394304 14 1 0 -0.075393 2.694933 0.127422 15 16 0 -1.990256 -0.270925 -0.459428 16 8 0 -1.328630 1.276954 -0.505665 17 8 0 -3.181330 -0.276857 0.389981 18 1 0 -0.699428 1.637130 1.448402 19 1 0 -0.845909 -2.252365 0.330967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426235 1.403848 0.000000 4 C 2.798521 2.430425 1.409555 0.000000 5 C 2.421657 2.801479 2.433234 1.399706 0.000000 6 C 1.399326 2.424242 2.805599 2.423150 1.396956 7 H 4.359390 3.145604 2.144079 2.922322 4.206236 8 H 1.089342 2.156356 3.412544 3.887861 3.407960 9 H 2.155546 1.088276 2.164517 3.418939 3.889741 10 C 3.790073 2.512099 1.482153 2.498146 3.784619 11 C 4.300112 3.794992 2.503445 1.502651 2.531570 12 H 3.408266 3.890886 3.421234 2.161533 1.089438 13 H 2.160340 3.409653 3.894169 3.409389 2.157873 14 H 4.856822 4.608997 3.442738 2.193775 2.688825 15 S 5.045286 3.942191 2.753888 3.107100 4.428725 16 O 4.918110 4.186130 2.872667 2.388850 3.525626 17 O 6.242390 5.058116 3.837680 4.174328 5.556483 18 H 4.850757 4.231858 2.913337 2.181264 3.233433 19 H 4.043556 2.653878 2.167004 3.432020 4.593347 6 7 8 9 10 6 C 0.000000 7 H 4.786727 0.000000 8 H 2.159718 5.227523 0.000000 9 H 3.408726 3.337065 2.479928 0.000000 10 C 4.287614 1.111200 4.666225 2.731901 0.000000 11 C 3.809929 3.052618 5.389342 4.666102 2.857749 12 H 2.157438 5.000459 4.306339 4.979140 4.658079 13 H 1.088572 5.853152 2.486839 4.305638 5.376178 14 H 4.075197 4.152765 5.926864 5.563352 3.945852 15 S 5.245591 2.445589 5.987482 4.270862 1.843357 16 O 4.654974 3.187113 5.968154 4.876342 2.730832 17 O 6.452814 2.641020 7.183479 5.275161 2.611214 18 H 4.452157 2.729536 5.922462 5.007606 2.953042 19 H 4.836157 1.753675 4.730776 2.418065 1.105272 11 12 13 14 15 11 C 0.000000 12 H 2.749165 0.000000 13 H 4.686909 2.483656 0.000000 14 H 1.108713 2.456139 4.765255 0.000000 15 S 2.704662 5.044118 6.284526 3.578744 0.000000 16 O 1.432387 3.833158 5.579033 1.995512 1.683988 17 O 3.467021 6.099043 7.505177 4.306659 1.462938 18 H 1.106660 3.440214 5.335852 1.803706 2.991108 19 H 3.939764 5.551438 5.905551 5.011075 2.420818 16 17 18 19 16 O 0.000000 17 O 2.578566 0.000000 18 H 2.084226 3.308087 0.000000 19 H 3.659107 3.059462 4.049480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074079 0.6928878 0.5700033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582526775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.786638270365E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=9.52D-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=7.65D-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 0.000051641 0.000045445 0.000108285 2 6 0.000075787 0.000020233 -0.000105869 3 6 0.000004414 -0.000027857 -0.000162233 4 6 0.000006975 -0.000021788 -0.000064729 5 6 -0.000010149 -0.000002779 0.000152224 6 6 0.000049152 0.000041734 0.000241979 7 1 0.000012023 -0.000034568 -0.000055689 8 1 0.000003908 0.000006730 0.000014634 9 1 0.000010225 0.000007166 -0.000017871 10 6 -0.000012315 -0.000132563 -0.000259671 11 6 -0.000034832 -0.000040268 -0.000173456 12 1 -0.000005249 -0.000004908 0.000021351 13 1 -0.000010909 -0.000000609 0.000038191 14 1 -0.000002720 -0.000004949 -0.000017029 15 16 -0.000445485 0.000004861 0.000193606 16 8 0.000029338 -0.000140053 -0.000297031 17 8 0.000279619 0.000254357 0.000441909 18 1 -0.000007693 0.000000434 -0.000019694 19 1 0.000006271 0.000029381 -0.000038905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445485 RMS 0.000129981 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044694098 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.18151 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988155 -1.061815 -0.178176 2 6 0 1.702873 -1.557280 0.049720 3 6 0 0.634388 -0.672220 0.264751 4 6 0 0.868985 0.717374 0.240690 5 6 0 2.159983 1.205991 0.008177 6 6 0 3.218910 0.318255 -0.196393 7 1 0 -0.981269 -1.090245 1.609501 8 1 0 3.814197 -1.752669 -0.342569 9 1 0 1.531662 -2.631904 0.064955 10 6 0 -0.733011 -1.179279 0.529842 11 6 0 -0.299752 1.646630 0.409053 12 1 0 2.339785 2.280187 -0.017478 13 1 0 4.222544 0.700289 -0.374536 14 1 0 -0.076697 2.692853 0.117691 15 16 0 -1.996653 -0.270808 -0.457753 16 8 0 -1.327261 1.272602 -0.516310 17 8 0 -3.175722 -0.267928 0.408673 18 1 0 -0.704278 1.637702 1.439103 19 1 0 -0.843145 -2.256188 0.306390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426558 1.404005 0.000000 4 C 2.798543 2.430204 1.409463 0.000000 5 C 2.421474 2.801132 2.433299 1.399816 0.000000 6 C 1.399347 2.424164 2.805966 2.423321 1.396872 7 H 4.353495 3.139372 2.143233 2.926529 4.207660 8 H 1.089335 2.156330 3.412827 3.887876 3.407802 9 H 2.155380 1.088284 2.164575 3.418727 3.889402 10 C 3.789744 2.511361 1.482283 2.499459 3.785639 11 C 4.300098 3.795348 2.504098 1.502601 2.530842 12 H 3.408105 3.890543 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894525 3.409567 2.157860 14 H 4.855758 4.608159 3.442526 2.193618 2.688028 15 S 5.054915 3.949562 2.757812 3.110661 4.435724 16 O 4.917993 4.184536 2.870620 2.388478 3.527095 17 O 6.242437 5.058850 3.834202 4.166376 5.550007 18 H 4.851499 4.234699 2.916654 2.181365 3.230777 19 H 4.042300 2.652652 2.166517 3.431877 4.592863 6 7 8 9 10 6 C 0.000000 7 H 4.783997 0.000000 8 H 2.159736 5.219758 0.000000 9 H 3.408599 3.328236 2.479737 0.000000 10 C 4.288089 1.111406 4.665509 2.730382 0.000000 11 C 3.809479 3.065294 5.389318 4.666727 2.861480 12 H 2.157325 5.003626 4.306216 4.978805 4.659350 13 H 1.088561 5.849964 2.486920 4.305521 5.376634 14 H 4.074113 4.166003 5.925670 5.562612 3.948927 15 S 5.255227 2.444591 5.997930 4.277501 1.843219 16 O 4.656265 3.197160 5.968002 4.874063 2.731170 17 O 6.449886 2.633214 7.185248 5.278825 2.609996 18 H 4.450528 2.747263 5.923309 5.011711 2.960230 19 H 4.835374 1.754023 4.729220 2.416437 1.105347 11 12 13 14 15 11 C 0.000000 12 H 2.747814 0.000000 13 H 4.686228 2.483616 0.000000 14 H 1.108706 2.455189 4.764040 0.000000 15 S 2.703219 5.050358 6.295107 3.577800 0.000000 16 O 1.432469 3.835530 5.581038 1.995741 1.683339 17 O 3.454957 6.090592 7.502346 4.295910 1.463183 18 H 1.106673 3.435220 5.333067 1.803699 2.985080 19 H 3.941802 5.551093 5.904712 5.011592 2.419965 16 17 18 19 16 O 0.000000 17 O 2.577912 0.000000 18 H 2.084477 3.286524 0.000000 19 H 3.655621 3.066684 4.057671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106893 0.6922364 0.5695694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592290391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787272162771E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041067 0.000039219 0.000098344 2 6 0.000069192 0.000019651 -0.000091638 3 6 0.000003148 -0.000024689 -0.000143081 4 6 0.000008146 -0.000018630 -0.000059563 5 6 -0.000013516 -0.000005278 0.000132831 6 6 0.000039504 0.000035200 0.000213902 7 1 0.000011731 -0.000031153 -0.000055832 8 1 0.000002562 0.000005989 0.000013375 9 1 0.000009527 0.000007046 -0.000015514 10 6 -0.000014474 -0.000119556 -0.000230943 11 6 -0.000029769 -0.000034958 -0.000154935 12 1 -0.000005391 -0.000005081 0.000018628 13 1 -0.000012039 -0.000001494 0.000033964 14 1 -0.000002351 -0.000004623 -0.000015470 15 16 -0.000396813 0.000006516 0.000189106 16 8 0.000018998 -0.000123352 -0.000256857 17 8 0.000271128 0.000222028 0.000375246 18 1 -0.000006367 0.000000772 -0.000017613 19 1 0.000005718 0.000032391 -0.000033951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396813 RMS 0.000115447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051735463 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.45074 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991557 -1.059851 -0.173020 2 6 0 1.705283 -1.556976 0.045072 3 6 0 0.634472 -0.673695 0.256866 4 6 0 0.868002 0.716059 0.237677 5 6 0 2.160199 1.206446 0.015089 6 6 0 3.221354 0.320468 -0.184926 7 1 0 -0.978514 -1.108803 1.598061 8 1 0 3.819175 -1.749506 -0.334446 9 1 0 1.534989 -2.631811 0.055662 10 6 0 -0.732423 -1.185197 0.516729 11 6 0 -0.301525 1.645175 0.400821 12 1 0 2.339125 2.280890 -0.006140 13 1 0 4.225871 0.703935 -0.354750 14 1 0 -0.077939 2.690787 0.107691 15 16 0 -2.002968 -0.270635 -0.456000 16 8 0 -1.326101 1.268327 -0.526760 17 8 0 -3.169720 -0.259078 0.427273 18 1 0 -0.708924 1.638517 1.429776 19 1 0 -0.840387 -2.259846 0.281287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426885 1.404165 0.000000 4 C 2.798574 2.429985 1.409369 0.000000 5 C 2.421290 2.800777 2.433357 1.399928 0.000000 6 C 1.399367 2.424081 2.806331 2.423500 1.396787 7 H 4.347481 3.132954 2.142393 2.930936 4.209239 8 H 1.089327 2.156303 3.413115 3.887899 3.407643 9 H 2.155213 1.088293 2.164632 3.418513 3.889055 10 C 3.789392 2.510595 1.482419 2.500801 3.786669 11 C 4.300099 3.795735 2.504789 1.502553 2.530090 12 H 3.407941 3.890192 3.421196 2.161561 1.089447 13 H 2.160439 3.409537 3.894879 3.409751 2.157846 14 H 4.854677 4.607309 3.442313 2.193456 2.687211 15 S 5.064407 3.956876 2.761652 3.114035 4.442482 16 O 4.918101 4.183135 2.868687 2.388189 3.528698 17 O 6.242029 5.059275 3.830512 4.158129 5.543076 18 H 4.852186 4.237567 2.920061 2.181450 3.227985 19 H 4.041061 2.651463 2.166029 3.431691 4.592336 6 7 8 9 10 6 C 0.000000 7 H 4.781291 0.000000 8 H 2.159754 5.211805 0.000000 9 H 3.408468 3.319073 2.479547 0.000000 10 C 4.288554 1.111610 4.664760 2.728815 0.000000 11 C 3.809018 3.078326 5.389308 4.667390 2.865330 12 H 2.157208 5.007016 4.306091 4.978462 4.660639 13 H 1.088550 5.846804 2.487004 4.305402 5.377079 14 H 4.073005 4.179607 5.924457 5.561860 3.952077 15 S 5.264638 2.443603 6.008259 4.284167 1.843070 16 O 4.657749 3.207246 5.968096 4.871974 2.731502 17 O 6.446432 2.625673 7.186532 5.282257 2.608853 18 H 4.448775 2.765640 5.924092 5.015878 2.967755 19 H 4.834574 1.754387 4.727694 2.414886 1.105422 11 12 13 14 15 11 C 0.000000 12 H 2.746413 0.000000 13 H 4.685523 2.483571 0.000000 14 H 1.108701 2.454216 4.762795 0.000000 15 S 2.701737 5.056325 6.305432 3.576800 0.000000 16 O 1.432543 3.837995 5.583235 1.995952 1.682724 17 O 3.442880 6.081666 7.498915 4.285200 1.463426 18 H 1.106692 3.430030 5.330120 1.803696 2.979188 19 H 3.943837 5.550693 5.903855 5.012008 2.419121 16 17 18 19 16 O 0.000000 17 O 2.577223 0.000000 18 H 2.084702 3.265180 0.000000 19 H 3.651967 3.074114 4.066146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136572 0.6916306 0.5691717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610164840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.787827257516E-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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-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 0.000031017 0.000033162 0.000088162 2 6 0.000062737 0.000019083 -0.000077915 3 6 0.000001998 -0.000021676 -0.000124104 4 6 0.000009617 -0.000015471 -0.000054069 5 6 -0.000016159 -0.000007519 0.000113978 6 6 0.000030668 0.000029099 0.000186158 7 1 0.000011457 -0.000027631 -0.000056077 8 1 0.000001248 0.000005280 0.000012084 9 1 0.000008817 0.000006895 -0.000013237 10 6 -0.000016535 -0.000106635 -0.000201993 11 6 -0.000024814 -0.000029950 -0.000136241 12 1 -0.000005450 -0.000005200 0.000015982 13 1 -0.000013049 -0.000002309 0.000029782 14 1 -0.000002010 -0.000004320 -0.000013823 15 16 -0.000349839 0.000007577 0.000183787 16 8 0.000010021 -0.000107084 -0.000218419 17 8 0.000260215 0.000190182 0.000310338 18 1 -0.000005122 0.000001017 -0.000015562 19 1 0.000005184 0.000035501 -0.000028833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349839 RMS 0.000101375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060827955 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.71997 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994878 -1.057935 -0.167715 2 6 0 1.707671 -1.556678 0.040553 3 6 0 0.634530 -0.675160 0.248948 4 6 0 0.866955 0.714739 0.234548 5 6 0 2.160292 1.206851 0.021893 6 6 0 3.223654 0.322613 -0.173448 7 1 0 -0.975757 -1.127741 1.586270 8 1 0 3.824067 -1.746406 -0.326056 9 1 0 1.538332 -2.631707 0.046594 10 6 0 -0.731851 -1.191148 0.503396 11 6 0 -0.303272 1.643795 0.392500 12 1 0 2.338311 2.281529 0.005005 13 1 0 4.228994 0.707483 -0.334960 14 1 0 -0.079112 2.688736 0.097430 15 16 0 -2.009199 -0.270404 -0.454169 16 8 0 -1.325151 1.264141 -0.537010 17 8 0 -3.163329 -0.250330 0.445776 18 1 0 -0.713354 1.639578 1.420430 19 1 0 -0.837633 -2.263319 0.255636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427214 1.404327 0.000000 4 C 2.798614 2.429767 1.409271 0.000000 5 C 2.421103 2.800412 2.433407 1.400042 0.000000 6 C 1.399387 2.423992 2.806695 2.423686 1.396701 7 H 4.341345 3.126342 2.141560 2.935553 4.210986 8 H 1.089320 2.156277 3.413407 3.887932 3.407483 9 H 2.155044 1.088302 2.164690 3.418300 3.888699 10 C 3.789017 2.509802 1.482560 2.502172 3.787709 11 C 4.300114 3.796154 2.505520 1.502507 2.529312 12 H 3.407775 3.889833 3.421167 2.161576 1.089453 13 H 2.160489 3.409473 3.895231 3.409941 2.157832 14 H 4.853582 4.606448 3.442098 2.193288 2.686377 15 S 5.073760 3.964135 2.765411 3.117226 4.448997 16 O 4.918441 4.181937 2.866873 2.387985 3.530434 17 O 6.241162 5.059386 3.826611 4.149598 5.535702 18 H 4.852810 4.240457 2.923554 2.181518 3.225058 19 H 4.039841 2.650315 2.165538 3.431456 4.591761 6 7 8 9 10 6 C 0.000000 7 H 4.778618 0.000000 8 H 2.159774 5.203656 0.000000 9 H 3.408334 3.309555 2.479357 0.000000 10 C 4.289011 1.111812 4.663978 2.727198 0.000000 11 C 3.808547 3.091720 5.389314 4.668091 2.869300 12 H 2.157087 5.010645 4.305964 4.978111 4.661950 13 H 1.088540 5.843680 2.487090 4.305280 5.377511 14 H 4.071877 4.193580 5.923228 5.561099 3.955298 15 S 5.273824 2.442625 6.018470 4.290861 1.842910 16 O 4.659429 3.217373 5.968444 4.870088 2.731830 17 O 6.442457 2.618405 7.187326 5.285444 2.607785 18 H 4.446895 2.784675 5.924803 5.020099 2.975618 19 H 4.833757 1.754765 4.726204 2.413424 1.105497 11 12 13 14 15 11 C 0.000000 12 H 2.744963 0.000000 13 H 4.684796 2.483521 0.000000 14 H 1.108700 2.453222 4.761523 0.000000 15 S 2.700221 5.062020 6.315498 3.575752 0.000000 16 O 1.432607 3.840548 5.585625 1.996145 1.682145 17 O 3.430812 6.072284 7.494891 4.274558 1.463667 18 H 1.106718 3.424645 5.327006 1.803697 2.973443 19 H 3.945860 5.550232 5.902980 5.012308 2.418284 16 17 18 19 16 O 0.000000 17 O 2.576507 0.000000 18 H 2.084902 3.244083 0.000000 19 H 3.648141 3.081743 4.074898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163054 0.6910701 0.5688090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635314086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.788305162001E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021502 0.000027336 0.000077664 2 6 0.000056408 0.000018535 -0.000064844 3 6 0.000000949 -0.000018834 -0.000105345 4 6 0.000011342 -0.000012328 -0.000048213 5 6 -0.000018124 -0.000009487 0.000095841 6 6 0.000022632 0.000023450 0.000158863 7 1 0.000011202 -0.000024000 -0.000056407 8 1 -0.000000030 0.000004607 0.000010743 9 1 0.000008099 0.000006717 -0.000011064 10 6 -0.000018493 -0.000093866 -0.000172822 11 6 -0.000020032 -0.000025283 -0.000117482 12 1 -0.000005430 -0.000005271 0.000013439 13 1 -0.000013936 -0.000003052 0.000025667 14 1 -0.000001702 -0.000004044 -0.000012102 15 16 -0.000304613 0.000007939 0.000177696 16 8 0.000002475 -0.000091439 -0.000181898 17 8 0.000247052 0.000159162 0.000247370 18 1 -0.000003969 0.000001168 -0.000013561 19 1 0.000004670 0.000038690 -0.000023543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304613 RMS 0.000087863 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072858079 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.98921 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998115 -1.056070 -0.162252 2 6 0 1.710035 -1.556386 0.036173 3 6 0 0.634561 -0.676613 0.241002 4 6 0 0.865848 0.713415 0.231304 5 6 0 2.160267 1.207207 0.028581 6 6 0 3.225812 0.324689 -0.161965 7 1 0 -0.973000 -1.147067 1.574107 8 1 0 3.828866 -1.743374 -0.317385 9 1 0 1.541685 -2.631596 0.037772 10 6 0 -0.731296 -1.197127 0.489836 11 6 0 -0.304991 1.642493 0.384094 12 1 0 2.337348 2.282104 0.015942 13 1 0 4.231912 0.710929 -0.315181 14 1 0 -0.080212 2.686704 0.086913 15 16 0 -2.015346 -0.270112 -0.452259 16 8 0 -1.324412 1.260052 -0.547055 17 8 0 -3.156551 -0.241702 0.464179 18 1 0 -0.717564 1.640886 1.411069 19 1 0 -0.834883 -2.266587 0.229421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427548 1.404492 0.000000 4 C 2.798664 2.429552 1.409171 0.000000 5 C 2.420915 2.800038 2.433450 1.400160 0.000000 6 C 1.399407 2.423898 2.807056 2.423880 1.396614 7 H 4.335087 3.119529 2.140736 2.940387 4.212912 8 H 1.089312 2.156250 3.413702 3.887975 3.407322 9 H 2.154874 1.088312 2.164749 3.418086 3.888334 10 C 3.788618 2.508979 1.482707 2.503573 3.788762 11 C 4.300145 3.796604 2.506289 1.502463 2.528510 12 H 3.407605 3.889465 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895580 3.410137 2.157817 14 H 4.852477 4.605580 3.441881 2.193114 2.685528 15 S 5.082974 3.971338 2.769090 3.120235 4.455269 16 O 4.919017 4.180950 2.865184 2.387865 3.532300 17 O 6.239834 5.059174 3.822498 4.140794 5.527897 18 H 4.853368 4.243362 2.927131 2.181569 3.221997 19 H 4.038642 2.649214 2.165045 3.431166 4.591134 6 7 8 9 10 6 C 0.000000 7 H 4.775985 0.000000 8 H 2.159795 5.195310 0.000000 9 H 3.408196 3.299666 2.479167 0.000000 10 C 4.289460 1.112012 4.663161 2.725530 0.000000 11 C 3.808065 3.105480 5.389336 4.668832 2.873387 12 H 2.156964 5.014529 4.305835 4.977752 4.663282 13 H 1.088529 5.840605 2.487179 4.305157 5.377933 14 H 4.070730 4.207923 5.921988 5.560331 3.958585 15 S 5.282782 2.441657 6.028557 4.297581 1.842737 16 O 4.661302 3.227544 5.969053 4.868415 2.732152 17 O 6.437966 2.611421 7.187622 5.288368 2.606790 18 H 4.444887 2.804373 5.925437 5.024366 2.983818 19 H 4.832922 1.755159 4.724755 2.412061 1.105573 11 12 13 14 15 11 C 0.000000 12 H 2.743464 0.000000 13 H 4.684046 2.483466 0.000000 14 H 1.108702 2.452210 4.760228 0.000000 15 S 2.698677 5.067442 6.325303 3.574663 0.000000 16 O 1.432661 3.843181 5.588205 1.996318 1.681600 17 O 3.418771 6.062462 7.490280 4.264007 1.463904 18 H 1.106750 3.419068 5.323727 1.803703 2.967851 19 H 3.947861 5.549704 5.902085 5.012477 2.417455 16 17 18 19 16 O 0.000000 17 O 2.575770 0.000000 18 H 2.085078 3.223258 0.000000 19 H 3.644137 3.089565 4.083919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186283 0.6905548 0.5684809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667167299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.788707715810E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=9.84D-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=7.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012526 0.000021786 0.000066818 2 6 0.000050228 0.000018015 -0.000052543 3 6 -0.000000010 -0.000016169 -0.000086851 4 6 0.000013264 -0.000009226 -0.000041984 5 6 -0.000019446 -0.000011179 0.000078546 6 6 0.000015391 0.000018264 0.000132130 7 1 0.000010970 -0.000020257 -0.000056808 8 1 -0.000001265 0.000003978 0.000009338 9 1 0.000007374 0.000006518 -0.000009019 10 6 -0.000020358 -0.000081312 -0.000143492 11 6 -0.000015483 -0.000020991 -0.000098782 12 1 -0.000005342 -0.000005299 0.000011009 13 1 -0.000014700 -0.000003723 0.000021659 14 1 -0.000001431 -0.000003799 -0.000010320 15 16 -0.000261136 0.000007585 0.000170872 16 8 -0.000003646 -0.000076609 -0.000147413 17 8 0.000231800 0.000129256 0.000186545 18 1 -0.000002910 0.000001226 -0.000011627 19 1 0.000004173 0.000041935 -0.000018081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261136 RMS 0.000075029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089278688 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 14.25844 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001358 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765657 -1.140026 -0.433478 2 6 0 1.613749 -1.555172 0.141782 3 6 0 0.631864 -0.606408 0.667767 4 6 0 0.934320 0.819889 0.535237 5 6 0 2.180964 1.198734 -0.125944 6 6 0 3.058471 0.272849 -0.575720 7 1 0 -1.201805 -0.463996 1.803887 8 1 0 3.505131 -1.848563 -0.806965 9 1 0 1.384262 -2.614236 0.253109 10 6 0 -0.573661 -1.046808 1.138287 11 6 0 0.021301 1.772657 0.884542 12 1 0 2.378464 2.266246 -0.231038 13 1 0 3.995403 0.552147 -1.052525 14 1 0 0.135191 2.813854 0.607510 15 16 0 -1.942379 -0.165662 -0.591511 16 8 0 -1.424250 1.184648 -0.548491 17 8 0 -3.208336 -0.653134 -0.150405 18 1 0 -0.820799 1.596432 1.543727 19 1 0 -0.834977 -2.097014 1.157602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352835 0.000000 3 C 2.459789 1.463186 0.000000 4 C 2.851924 2.501469 1.464024 0.000000 5 C 2.430277 2.824431 2.507633 1.461097 0.000000 6 C 1.449893 2.437969 2.864921 2.458759 1.352620 7 H 4.604734 3.446825 2.161803 2.796581 4.234625 8 H 1.090109 2.136241 3.460267 3.940966 3.391641 9 H 2.133764 1.089346 2.183900 3.474948 3.913715 10 C 3.691907 2.456872 1.366979 2.474315 3.772095 11 C 4.213359 3.763248 2.465710 1.365059 2.452471 12 H 3.434179 3.914974 3.480029 2.182814 1.090702 13 H 2.181501 3.396975 3.951588 3.458743 2.137479 14 H 4.861705 4.635885 3.456660 2.149355 2.707721 15 S 4.810401 3.887738 2.899442 3.242880 4.368099 16 O 4.792980 4.148799 2.985760 2.621139 3.629919 17 O 6.000482 4.914423 3.926668 4.449888 5.698647 18 H 4.925465 4.221976 2.780294 2.168067 3.457824 19 H 4.051163 2.705872 2.147898 3.467863 4.648155 6 7 8 9 10 6 C 0.000000 7 H 4.935121 0.000000 8 H 2.180222 5.557771 0.000000 9 H 3.438778 3.703538 2.491605 0.000000 10 C 4.227493 1.085015 4.589484 2.659669 0.000000 11 C 3.688657 2.709945 5.302028 4.636939 2.892706 12 H 2.134208 4.940999 4.304964 5.004192 4.643966 13 H 1.087747 6.016861 2.462534 4.306823 5.313442 14 H 4.049975 3.736733 5.924134 5.581213 3.960922 15 S 5.020064 2.524953 5.705606 4.216093 2.375290 16 O 4.574593 2.881179 5.793614 4.791850 2.923716 17 O 6.349111 2.807347 6.850603 5.010060 2.959259 18 H 4.614397 2.111448 6.008944 4.925212 2.685549 19 H 4.876432 1.794156 4.770512 2.451663 1.082401 11 12 13 14 15 11 C 0.000000 12 H 2.654123 0.000000 13 H 4.586432 2.495489 0.000000 14 H 1.083424 2.456687 4.772030 0.000000 15 S 3.129193 4.971298 5.998753 3.825109 0.000000 16 O 2.118715 3.966266 5.479666 2.534266 1.446943 17 O 4.169668 6.304096 7.359374 4.875819 1.426482 18 H 1.083841 3.719372 5.570176 1.809015 2.986998 19 H 3.972672 5.593975 5.935932 5.035915 2.831228 16 17 18 19 16 O 0.000000 17 O 2.592080 0.000000 18 H 2.216099 3.692013 0.000000 19 H 3.745303 3.070587 3.713601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973405 0.6882407 0.5905467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9647522116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= -0.008560 0.007199 0.006240 Rot= 0.999979 0.005706 -0.002459 0.001790 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387123673568E-02 A.U. after 19 cycles NFock= 18 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-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=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083295 0.000014601 -0.000126608 2 6 -0.000064067 -0.000050491 -0.000007858 3 6 0.000429248 0.000086487 0.000121410 4 6 0.000495237 -0.000085724 0.000206080 5 6 0.000119632 0.000083116 0.000063655 6 6 0.000092151 -0.000136282 -0.000126335 7 1 0.000082426 -0.000059483 -0.000006218 8 1 -0.000001779 -0.000001274 -0.000015915 9 1 0.000000685 -0.000007423 -0.000016779 10 6 0.000539179 -0.000340758 0.001381981 11 6 0.000907025 0.000630555 0.001403733 12 1 0.000022697 0.000002571 -0.000011861 13 1 -0.000001234 -0.000012101 -0.000024962 14 1 0.000207746 0.000051267 0.000266556 15 16 -0.001749690 0.000018983 -0.001591072 16 8 -0.001249709 0.000182888 -0.001504100 17 8 -0.000170361 -0.000422746 -0.000109879 18 1 0.000164792 0.000090764 -0.000069610 19 1 0.000092726 -0.000044953 0.000167783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749690 RMS 0.000529583 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 = 0.000003668 at pt 16 Maximum DWI gradient std dev = 0.087795422 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.26914 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765525 -1.141119 -0.434567 2 6 0 1.614621 -1.555889 0.140733 3 6 0 0.632677 -0.607214 0.670850 4 6 0 0.936568 0.822449 0.538704 5 6 0 2.184025 1.199012 -0.126018 6 6 0 3.059100 0.272905 -0.576954 7 1 0 -1.201373 -0.461633 1.803501 8 1 0 3.504919 -1.849068 -0.809179 9 1 0 1.384291 -2.614919 0.251320 10 6 0 -0.563364 -1.050108 1.153142 11 6 0 0.036471 1.777751 0.899736 12 1 0 2.381659 2.266484 -0.231721 13 1 0 3.995536 0.550701 -1.055762 14 1 0 0.157651 2.821100 0.635116 15 16 0 -1.949245 -0.164069 -0.598152 16 8 0 -1.436098 1.183153 -0.561056 17 8 0 -3.209791 -0.656848 -0.151428 18 1 0 -0.819649 1.599508 1.539188 19 1 0 -0.825621 -2.099870 1.174423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351883 0.000000 3 C 2.460903 1.464658 0.000000 4 C 2.854460 2.504920 1.467565 0.000000 5 C 2.430959 2.825750 2.510803 1.462808 0.000000 6 C 1.451180 2.438459 2.866906 2.460047 1.351582 7 H 4.605099 3.448480 2.160517 2.796313 4.235766 8 H 1.090059 2.135770 3.461569 3.943376 3.391498 9 H 2.133151 1.089415 2.184447 3.478295 3.915103 10 C 3.689256 2.454466 1.363552 2.476650 3.773982 11 C 4.212827 3.765608 2.468990 1.361295 2.449306 12 H 3.435150 3.916326 3.483061 2.183364 1.090746 13 H 2.181986 3.396775 3.953578 3.460268 2.136891 14 H 4.862552 4.639527 3.461252 2.147234 2.704937 15 S 4.817722 3.896698 2.910853 3.254777 4.377765 16 O 4.803319 4.159536 3.000472 2.639910 3.646204 17 O 6.001591 4.916155 3.929779 4.456107 5.704219 18 H 4.925466 4.223491 2.780806 2.165430 3.457653 19 H 4.050233 2.705404 2.146682 3.471224 4.650994 6 7 8 9 10 6 C 0.000000 7 H 4.935356 0.000000 8 H 2.180700 5.558800 0.000000 9 H 3.439556 3.705613 2.491635 0.000000 10 C 4.226800 1.084586 4.586934 2.656177 0.000000 11 C 3.685303 2.713649 5.301353 4.640325 2.901862 12 H 2.133652 4.941950 4.304990 5.005613 4.646589 13 H 1.087815 6.017314 2.461788 4.306764 5.312760 14 H 4.047322 3.740108 5.924581 5.585897 3.971709 15 S 5.027416 2.532942 5.712413 4.223829 2.402658 16 O 4.586459 2.889905 5.802549 4.799989 2.947473 17 O 6.351732 2.809555 6.851376 5.010174 2.976598 18 H 4.613309 2.112789 6.009109 4.927205 2.689829 19 H 4.877339 1.794645 4.769817 2.449716 1.082235 11 12 13 14 15 11 C 0.000000 12 H 2.649332 0.000000 13 H 4.582993 2.495507 0.000000 14 H 1.083183 2.450554 4.768977 0.000000 15 S 3.155535 4.979818 6.005058 3.856319 0.000000 16 O 2.157758 3.982127 5.490662 2.579484 1.442117 17 O 4.191710 6.310042 7.361571 4.904533 1.425261 18 H 1.083332 3.718782 5.569539 1.806861 2.992392 19 H 3.981784 5.597226 5.936566 5.047141 2.855149 16 17 18 19 16 O 0.000000 17 O 2.588317 0.000000 18 H 2.228090 3.696228 0.000000 19 H 3.763351 3.086172 3.717323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828671 0.6853315 0.5889901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5811398178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000384 0.000089 0.000340 Rot= 1.000000 -0.000049 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422832686502E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-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=8.51D-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=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043852 -0.000073792 -0.000187232 2 6 0.000024560 -0.000080762 -0.000084189 3 6 0.000352640 0.000023345 0.000340302 4 6 0.000532293 0.000120348 0.000422082 5 6 0.000332748 0.000066881 0.000061815 6 6 0.000119208 -0.000098821 -0.000188602 7 1 0.000065158 -0.000028138 -0.000000738 8 1 -0.000004168 -0.000005024 -0.000028183 9 1 -0.000000327 -0.000007847 -0.000022850 10 6 0.001167511 -0.000417978 0.002061775 11 6 0.001748125 0.000801315 0.002079906 12 1 0.000038521 0.000001851 -0.000009270 13 1 -0.000001039 -0.000018363 -0.000038917 14 1 0.000284716 0.000047713 0.000368284 15 16 -0.002648261 0.000341194 -0.002448243 16 8 -0.002051080 -0.000008436 -0.002297108 17 8 -0.000259169 -0.000711931 -0.000191079 18 1 0.000129185 0.000086819 -0.000062515 19 1 0.000125528 -0.000038374 0.000224760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648261 RMS 0.000819790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002062 at pt 18 Maximum DWI gradient std dev = 0.039093781 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.53828 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765414 -1.142175 -0.435867 2 6 0 1.615438 -1.556476 0.139765 3 6 0 0.633870 -0.607745 0.674000 4 6 0 0.939252 0.824769 0.542321 5 6 0 2.187257 1.199206 -0.125795 6 6 0 3.059841 0.272768 -0.578292 7 1 0 -1.199991 -0.459374 1.804367 8 1 0 3.504442 -1.849712 -0.811835 9 1 0 1.384148 -2.615448 0.249461 10 6 0 -0.553234 -1.052864 1.168025 11 6 0 0.051174 1.782575 0.914726 12 1 0 2.385164 2.266605 -0.232092 13 1 0 3.995630 0.549174 -1.059307 14 1 0 0.180628 2.827985 0.663380 15 16 0 -1.956398 -0.162568 -0.604940 16 8 0 -1.447770 1.182138 -0.573605 17 8 0 -3.211358 -0.661014 -0.152484 18 1 0 -0.817400 1.602995 1.536073 19 1 0 -0.815742 -2.102335 1.192134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351089 0.000000 3 C 2.461889 1.465937 0.000000 4 C 2.856674 2.507909 1.470610 0.000000 5 C 2.431558 2.826885 2.513514 1.464273 0.000000 6 C 1.452252 2.438861 2.868602 2.461174 1.350720 7 H 4.605356 3.449807 2.159349 2.796095 4.236727 8 H 1.090011 2.135385 3.462712 3.945477 3.391391 9 H 2.132628 1.089473 2.184953 3.481206 3.916297 10 C 3.686987 2.452362 1.360665 2.478816 3.775722 11 C 4.212524 3.767856 2.472066 1.358219 2.446600 12 H 3.435970 3.917486 3.485673 2.183865 1.090782 13 H 2.182377 3.396594 3.955280 3.461590 2.136399 14 H 4.863294 4.642881 3.465513 2.145469 2.702272 15 S 4.825321 3.905838 2.922902 3.267390 4.387924 16 O 4.813764 4.170389 3.015531 2.659112 3.662546 17 O 6.002802 4.917847 3.933407 4.462945 5.710182 18 H 4.925552 4.225001 2.781497 2.163101 3.457284 19 H 4.049318 2.704826 2.145610 3.474220 4.653506 6 7 8 9 10 6 C 0.000000 7 H 4.935511 0.000000 8 H 2.181086 5.559608 0.000000 9 H 3.440192 3.707311 2.491656 0.000000 10 C 4.226256 1.084184 4.584708 2.653088 0.000000 11 C 3.682485 2.717206 5.300904 4.643490 2.910186 12 H 2.133173 4.942819 4.304991 5.006832 4.649020 13 H 1.087877 6.017663 2.461130 4.306686 5.312222 14 H 4.044842 3.743620 5.924934 5.590237 3.981734 15 S 5.035165 2.542637 5.719269 4.231532 2.430000 16 O 4.598427 2.900122 5.811478 4.808207 2.971314 17 O 6.354621 2.813454 6.851987 5.009995 2.993812 18 H 4.612271 2.114645 6.009341 4.929244 2.694222 19 H 4.878081 1.794936 4.769036 2.447741 1.082073 11 12 13 14 15 11 C 0.000000 12 H 2.645181 0.000000 13 H 4.580045 2.495486 0.000000 14 H 1.082966 2.444790 4.766011 0.000000 15 S 3.181715 4.988894 6.011627 3.888306 0.000000 16 O 2.196016 3.998010 5.501559 2.625000 1.438027 17 O 4.213571 6.316514 7.363936 4.933996 1.424110 18 H 1.082932 3.717957 5.568823 1.805063 2.999744 19 H 3.990116 5.600166 5.937069 5.057706 2.879803 16 17 18 19 16 O 0.000000 17 O 2.585498 0.000000 18 H 2.241702 3.702431 0.000000 19 H 3.782203 3.102318 3.721259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684481 0.6823295 0.5873913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1912506464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.470496899032E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-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 0.000031698 -0.000112243 -0.000254062 2 6 0.000060035 -0.000075647 -0.000105959 3 6 0.000397703 0.000033119 0.000457174 4 6 0.000627000 0.000190643 0.000555809 5 6 0.000470897 0.000048024 0.000109246 6 6 0.000154223 -0.000113162 -0.000238866 7 1 0.000072357 -0.000012542 0.000022685 8 1 -0.000009020 -0.000008823 -0.000040670 9 1 -0.000002867 -0.000006241 -0.000027048 10 6 0.001457670 -0.000392446 0.002445265 11 6 0.002114929 0.000855790 0.002418885 12 1 0.000051263 0.000000186 -0.000003892 13 1 -0.000001313 -0.000022735 -0.000050522 14 1 0.000329178 0.000044379 0.000427270 15 16 -0.003261639 0.000468837 -0.002993016 16 8 -0.002432530 0.000010374 -0.002716854 17 8 -0.000340435 -0.000961307 -0.000236455 18 1 0.000128645 0.000088635 -0.000042014 19 1 0.000152206 -0.000034843 0.000273025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261639 RMS 0.000986687 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 = 0.000001378 at pt 14 Maximum DWI gradient std dev = 0.021737249 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80745 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765310 -1.143213 -0.437437 2 6 0 1.616224 -1.556915 0.138897 3 6 0 0.635496 -0.607987 0.677277 4 6 0 0.942424 0.826867 0.546121 5 6 0 2.190739 1.199298 -0.125215 6 6 0 3.060728 0.272427 -0.579751 7 1 0 -1.197539 -0.457006 1.806604 8 1 0 3.503632 -1.850529 -0.815070 9 1 0 1.383832 -2.615801 0.247572 10 6 0 -0.543252 -1.054973 1.182964 11 6 0 0.065336 1.787016 0.929431 12 1 0 2.389110 2.266592 -0.231991 13 1 0 3.995717 0.547543 -1.063177 14 1 0 0.203632 2.834318 0.691835 15 16 0 -1.963901 -0.161107 -0.611920 16 8 0 -1.459242 1.181605 -0.586070 17 8 0 -3.213046 -0.665724 -0.153588 18 1 0 -0.814020 1.606643 1.534552 19 1 0 -0.805356 -2.104295 1.210874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350447 0.000000 3 C 2.462754 1.467019 0.000000 4 C 2.858586 2.510430 1.473164 0.000000 5 C 2.432071 2.827815 2.515762 1.465500 0.000000 6 C 1.453121 2.439167 2.870017 2.462155 1.350028 7 H 4.605516 3.450843 2.158285 2.795816 4.237417 8 H 1.089965 2.135081 3.463699 3.947288 3.391318 9 H 2.132190 1.089521 2.185399 3.483667 3.917276 10 C 3.685114 2.450584 1.358294 2.480750 3.777272 11 C 4.212413 3.769890 2.474814 1.355763 2.444387 12 H 3.436641 3.918433 3.487855 2.184300 1.090810 13 H 2.182683 3.396426 3.956705 3.462725 2.136001 14 H 4.863969 4.645868 3.469320 2.144039 2.699899 15 S 4.833261 3.915266 2.935745 3.280835 4.398707 16 O 4.824283 4.181335 3.030943 2.678748 3.679003 17 O 6.004107 4.919514 3.937632 4.470498 5.716643 18 H 4.925652 4.226351 2.782194 2.161051 3.456781 19 H 4.048489 2.704221 2.144695 3.476829 4.655690 6 7 8 9 10 6 C 0.000000 7 H 4.935545 0.000000 8 H 2.181394 5.560224 0.000000 9 H 3.440683 3.708700 2.491666 0.000000 10 C 4.225852 1.083782 4.582829 2.650433 0.000000 11 C 3.680215 2.720279 5.300650 4.646306 2.917457 12 H 2.132769 4.943471 4.304977 5.007826 4.651197 13 H 1.087931 6.017863 2.460580 4.306593 5.311821 14 H 4.042674 3.746839 5.925247 5.594107 3.990692 15 S 5.043400 2.554236 5.726197 4.239288 2.457406 16 O 4.610507 2.911773 5.820343 4.816463 2.995129 17 O 6.357828 2.819252 6.852378 5.009493 3.010927 18 H 4.611300 2.116541 6.009566 4.931116 2.698357 19 H 4.878703 1.795067 4.768251 2.445840 1.081922 11 12 13 14 15 11 C 0.000000 12 H 2.641746 0.000000 13 H 4.577627 2.495433 0.000000 14 H 1.082783 2.439689 4.763330 0.000000 15 S 3.207608 4.998677 6.018543 3.920530 0.000000 16 O 2.233294 4.014023 5.512372 2.670141 1.434652 17 O 4.235168 6.323668 7.366520 4.963741 1.423049 18 H 1.082577 3.717021 5.568075 1.803600 3.009071 19 H 3.997451 5.602778 5.937495 5.067283 2.905303 16 17 18 19 16 O 0.000000 17 O 2.583697 0.000000 18 H 2.256990 3.710633 0.000000 19 H 3.801803 3.119009 3.725038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541385 0.6792205 0.5857463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7956508373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.524089644250E-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=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-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 0.000017450 -0.000134616 -0.000313682 2 6 0.000079058 -0.000057571 -0.000107468 3 6 0.000442418 0.000056286 0.000535966 4 6 0.000703240 0.000220656 0.000642158 5 6 0.000570677 0.000025199 0.000166248 6 6 0.000182518 -0.000131951 -0.000271402 7 1 0.000079442 0.000001400 0.000045843 8 1 -0.000014867 -0.000012083 -0.000051875 9 1 -0.000005676 -0.000003646 -0.000028431 10 6 0.001586848 -0.000301519 0.002596652 11 6 0.002242243 0.000823807 0.002521370 12 1 0.000061407 -0.000001771 0.000004111 13 1 -0.000001277 -0.000025574 -0.000057856 14 1 0.000341342 0.000033737 0.000445208 15 16 -0.003614040 0.000540647 -0.003268631 16 8 -0.002579517 0.000054865 -0.002874677 17 8 -0.000384577 -0.001147409 -0.000266097 18 1 0.000127562 0.000085372 -0.000015338 19 1 0.000165748 -0.000025828 0.000297901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614040 RMS 0.001063290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015060860 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.07664 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765170 -1.144251 -0.439298 2 6 0 1.616987 -1.557219 0.138132 3 6 0 0.637529 -0.607964 0.680736 4 6 0 0.946068 0.828792 0.550133 5 6 0 2.194510 1.199297 -0.124278 6 6 0 3.061756 0.271901 -0.581319 7 1 0 -1.194158 -0.454378 1.810012 8 1 0 3.502445 -1.851519 -0.818934 9 1 0 1.383349 -2.615985 0.245700 10 6 0 -0.533405 -1.056407 1.197876 11 6 0 0.079016 1.791059 0.943828 12 1 0 2.393554 2.266458 -0.231334 13 1 0 3.995826 0.545794 -1.067314 14 1 0 0.226273 2.840002 0.719981 15 16 0 -1.971731 -0.159650 -0.619056 16 8 0 -1.470578 1.181442 -0.598418 17 8 0 -3.214808 -0.670967 -0.154757 18 1 0 -0.809631 1.610291 1.534534 19 1 0 -0.794674 -2.105662 1.230309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463521 1.467938 0.000000 4 C 2.860246 2.512554 1.475304 0.000000 5 C 2.432510 2.828564 2.517623 1.466530 0.000000 6 C 1.453829 2.439395 2.871205 2.463015 1.349468 7 H 4.605605 3.451663 2.157297 2.795423 4.237828 8 H 1.089920 2.134839 3.464561 3.948857 3.391271 9 H 2.131819 1.089560 2.185784 3.485740 3.918066 10 C 3.683565 2.449093 1.356327 2.482416 3.778599 11 C 4.212423 3.771667 2.477189 1.353785 2.442611 12 H 3.437191 3.919192 3.489670 2.184671 1.090831 13 H 2.182927 3.396269 3.957903 3.463704 2.135678 14 H 4.864586 4.648461 3.472627 2.142876 2.697896 15 S 4.841486 3.924976 2.949353 3.295083 4.410114 16 O 4.834845 4.192354 3.046691 2.698835 3.695673 17 O 6.005422 4.921125 3.942400 4.478731 5.723594 18 H 4.925720 4.227474 2.782786 2.159228 3.456217 19 H 4.047763 2.703654 2.143906 3.479058 4.657561 6 7 8 9 10 6 C 0.000000 7 H 4.935458 0.000000 8 H 2.181646 5.560705 0.000000 9 H 3.441060 3.709873 2.491671 0.000000 10 C 4.225532 1.083395 4.581245 2.648182 0.000000 11 C 3.678404 2.722725 5.300526 4.648732 2.923639 12 H 2.132426 4.943856 4.304956 5.008625 4.653081 13 H 1.087978 6.017913 2.460128 4.306494 5.311503 14 H 4.040852 3.749497 5.925532 5.597460 3.998437 15 S 5.052094 2.567461 5.733147 4.247110 2.484794 16 O 4.622728 2.924526 5.829103 4.824716 3.018764 17 O 6.361305 2.826703 6.852468 5.008643 3.027887 18 H 4.610397 2.118161 6.009737 4.932713 2.702021 19 H 4.879226 1.795099 4.767516 2.444109 1.081780 11 12 13 14 15 11 C 0.000000 12 H 2.638958 0.000000 13 H 4.575673 2.495360 0.000000 14 H 1.082623 2.435377 4.761023 0.000000 15 S 3.233178 5.009196 6.025805 3.952487 0.000000 16 O 2.269669 4.030326 5.523177 2.714462 1.431820 17 O 4.256493 6.331512 7.369295 4.993306 1.422061 18 H 1.082268 3.716079 5.567332 1.802438 3.020119 19 H 4.003728 5.605054 5.937860 5.075663 2.931310 16 17 18 19 16 O 0.000000 17 O 2.582749 0.000000 18 H 2.273818 3.720580 0.000000 19 H 3.821798 3.135890 3.728415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400227 0.6760182 0.5840628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3973827480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000054 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) = -0.579637360966E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-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 -0.000000110 -0.000146561 -0.000364854 2 6 0.000087025 -0.000035889 -0.000096534 3 6 0.000483706 0.000084092 0.000588289 4 6 0.000762435 0.000226269 0.000694303 5 6 0.000640977 0.000003873 0.000222878 6 6 0.000203755 -0.000150323 -0.000289169 7 1 0.000085451 0.000013368 0.000064493 8 1 -0.000021073 -0.000014614 -0.000061586 9 1 -0.000008271 -0.000000889 -0.000027732 10 6 0.001607683 -0.000183650 0.002594453 11 6 0.002223010 0.000747562 0.002477928 12 1 0.000069522 -0.000003596 0.000013263 13 1 -0.000000857 -0.000027388 -0.000061510 14 1 0.000331766 0.000022059 0.000434361 15 16 -0.003775409 0.000574974 -0.003353752 16 8 -0.002586492 0.000102459 -0.002864402 17 8 -0.000398297 -0.001276171 -0.000285696 18 1 0.000126649 0.000078731 0.000011014 19 1 0.000168530 -0.000014308 0.000304252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775409 RMS 0.001080516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011745544 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.34583 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764957 -1.145306 -0.441468 2 6 0 1.617730 -1.557403 0.137476 3 6 0 0.639957 -0.607696 0.684424 4 6 0 0.950183 0.830585 0.554379 5 6 0 2.198602 1.199210 -0.122981 6 6 0 3.062921 0.271206 -0.582984 7 1 0 -1.189957 -0.451383 1.814417 8 1 0 3.500839 -1.852679 -0.823479 9 1 0 1.382704 -2.616013 0.243888 10 6 0 -0.523695 -1.057158 1.212686 11 6 0 0.092265 1.794714 0.957891 12 1 0 2.398555 2.266214 -0.230054 13 1 0 3.995986 0.543912 -1.071663 14 1 0 0.248252 2.845008 0.747399 15 16 0 -1.979863 -0.158176 -0.626316 16 8 0 -1.481844 1.181576 -0.610624 17 8 0 -3.216606 -0.676728 -0.156003 18 1 0 -0.804324 1.613820 1.535934 19 1 0 -0.783900 -2.106374 1.250120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464200 1.468719 0.000000 4 C 2.861688 2.514342 1.477093 0.000000 5 C 2.432888 2.829163 2.519163 1.467396 0.000000 6 C 1.454412 2.439560 2.872203 2.463770 1.349015 7 H 4.605637 3.452321 2.156363 2.794877 4.237959 8 H 1.089877 2.134648 3.465314 3.950221 3.391245 9 H 2.131505 1.089594 2.186111 3.487480 3.918699 10 C 3.682285 2.447860 1.354681 2.483799 3.779696 11 C 4.212506 3.773170 2.479178 1.352180 2.441222 12 H 3.437646 3.919798 3.491173 2.184982 1.090845 13 H 2.183125 3.396122 3.958911 3.464550 2.135416 14 H 4.865163 4.650667 3.475423 2.141930 2.696308 15 S 4.849939 3.934958 2.963708 3.310115 4.422151 16 O 4.845442 4.203453 3.062789 2.719408 3.712653 17 O 6.006676 4.922654 3.947678 4.487624 5.731031 18 H 4.925714 4.228319 2.783190 2.157592 3.455642 19 H 4.047160 2.703178 2.143226 3.480924 4.659142 6 7 8 9 10 6 C 0.000000 7 H 4.935245 0.000000 8 H 2.181856 5.561087 0.000000 9 H 3.441348 3.710898 2.491676 0.000000 10 C 4.225257 1.083028 4.579922 2.646309 0.000000 11 C 3.676978 2.724460 5.300484 4.650757 2.928738 12 H 2.132135 4.943947 4.304935 5.009262 4.654658 13 H 1.088019 6.017813 2.459759 4.306396 5.311232 14 H 4.039398 3.751422 5.925811 5.600290 4.004909 15 S 5.061218 2.582073 5.740062 4.255006 2.512076 16 O 4.635130 2.938124 5.837734 4.832960 3.042111 17 O 6.365011 2.835603 6.852186 5.007433 3.044636 18 H 4.609557 2.119276 6.009815 4.933959 2.705063 19 H 4.879671 1.795079 4.766881 2.442622 1.081648 11 12 13 14 15 11 C 0.000000 12 H 2.636759 0.000000 13 H 4.574127 2.495279 0.000000 14 H 1.082477 2.431916 4.759153 0.000000 15 S 3.258406 5.020482 6.033410 3.983806 0.000000 16 O 2.305211 4.047069 5.534058 2.757619 1.429407 17 O 4.277548 6.340065 7.372238 5.022351 1.421135 18 H 1.082002 3.715207 5.566619 1.801535 3.032687 19 H 4.008934 5.607001 5.938182 5.082741 2.957502 16 17 18 19 16 O 0.000000 17 O 2.582513 0.000000 18 H 2.292069 3.732074 0.000000 19 H 3.841888 3.152638 3.731213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261532 0.6727342 0.5823451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9985015461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634622136528E-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=3.22D-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=9.73D-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 -0.000020865 -0.000152209 -0.000406290 2 6 0.000088505 -0.000015683 -0.000078964 3 6 0.000516894 0.000109834 0.000622288 4 6 0.000803758 0.000219797 0.000722102 5 6 0.000688868 -0.000013986 0.000273013 6 6 0.000217825 -0.000164960 -0.000294836 7 1 0.000089174 0.000023554 0.000077755 8 1 -0.000027182 -0.000016331 -0.000069610 9 1 -0.000010406 0.000001599 -0.000025601 10 6 0.001560791 -0.000063164 0.002493167 11 6 0.002122192 0.000654180 0.002347765 12 1 0.000075879 -0.000005143 0.000022429 13 1 -0.000000124 -0.000028467 -0.000062220 14 1 0.000308963 0.000012181 0.000404849 15 16 -0.003797359 0.000583989 -0.003308100 16 8 -0.002515562 0.000141619 -0.002749989 17 8 -0.000388975 -0.001354385 -0.000298415 18 1 0.000124449 0.000070031 0.000034042 19 1 0.000163175 -0.000002454 0.000296616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797359 RMS 0.001059736 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= -0.0000086391 Current lowest Hessian eigenvalue = 0.0000445540 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009885060 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.61503 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764637 -1.146387 -0.443960 2 6 0 1.618455 -1.557483 0.136935 3 6 0 0.642768 -0.607204 0.688376 4 6 0 0.954764 0.832280 0.558877 5 6 0 2.203040 1.199048 -0.121325 6 6 0 3.064220 0.270354 -0.584732 7 1 0 -1.185043 -0.447960 1.819662 8 1 0 3.498776 -1.854003 -0.828745 9 1 0 1.381906 -2.615899 0.242175 10 6 0 -0.514133 -1.057240 1.227318 11 6 0 0.105133 1.798011 0.971593 12 1 0 2.404158 2.265872 -0.228102 13 1 0 3.996220 0.541882 -1.076171 14 1 0 0.269366 2.849366 0.773751 15 16 0 -1.988268 -0.156680 -0.633668 16 8 0 -1.493109 1.181951 -0.622658 17 8 0 -3.218410 -0.682989 -0.157340 18 1 0 -0.798187 1.617163 1.538642 19 1 0 -0.773219 -2.106404 1.270000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464798 1.469382 0.000000 4 C 2.862942 2.515847 1.478589 0.000000 5 C 2.433218 2.829647 2.520439 1.468123 0.000000 6 C 1.454895 2.439677 2.873037 2.464428 1.348647 7 H 4.605622 3.452855 2.155471 2.794166 4.237826 8 H 1.089835 2.134495 3.465970 3.951405 3.391238 9 H 2.131242 1.089622 2.186384 3.488937 3.919211 10 C 3.681229 2.446857 1.353296 2.484906 3.780569 11 C 4.212627 3.774406 2.480791 1.350868 2.440172 12 H 3.438030 3.920283 3.492420 2.185238 1.090854 13 H 2.183286 3.395987 3.959756 3.465280 2.135203 14 H 4.865721 4.652515 3.477729 2.141163 2.695145 15 S 4.858561 3.945191 2.978779 3.325905 4.434812 16 O 4.856077 4.214654 3.079262 2.740507 3.730032 17 O 6.007806 4.924083 3.953438 4.497153 5.738944 18 H 4.925610 4.228867 2.783364 2.156113 3.455094 19 H 4.046692 2.702824 2.142640 3.482454 4.660464 6 7 8 9 10 6 C 0.000000 7 H 4.934908 0.000000 8 H 2.182034 5.561401 0.000000 9 H 3.441571 3.711826 2.491685 0.000000 10 C 4.225002 1.082688 4.578828 2.644785 0.000000 11 C 3.675878 2.725465 5.300494 4.652397 2.932805 12 H 2.131891 4.943742 4.304919 5.009775 4.655936 13 H 1.088055 6.017567 2.459458 4.306304 5.310983 14 H 4.038315 3.752545 5.926109 5.602628 4.010133 15 S 5.070738 2.597854 5.746879 4.262972 2.539164 16 O 4.647762 2.952362 5.846230 4.841210 3.065091 17 O 6.368905 2.845761 6.851470 5.005862 3.061119 18 H 4.608774 2.119755 6.009776 4.934820 2.707405 19 H 4.880056 1.795039 4.766381 2.441428 1.081524 11 12 13 14 15 11 C 0.000000 12 H 2.635086 0.000000 13 H 4.572937 2.495200 0.000000 14 H 1.082341 2.429303 4.757745 0.000000 15 S 3.283293 5.032559 6.041349 4.014232 0.000000 16 O 2.339987 4.064387 5.545096 2.799384 1.427319 17 O 4.298347 6.349334 7.375326 5.050648 1.420259 18 H 1.081776 3.714462 5.565952 1.800848 3.046596 19 H 4.013105 5.608639 5.938475 5.088508 2.983575 16 17 18 19 16 O 0.000000 17 O 2.582864 0.000000 18 H 2.311610 3.744934 0.000000 19 H 3.861823 3.168969 3.733329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125622 0.6693807 0.5805952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6004494602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.687517189112E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=2.50D-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=9.48D-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 -0.000043211 -0.000153808 -0.000437261 2 6 0.000086296 0.000001004 -0.000058516 3 6 0.000540297 0.000130651 0.000641897 4 6 0.000828186 0.000207763 0.000732029 5 6 0.000718918 -0.000028047 0.000314012 6 6 0.000225368 -0.000174967 -0.000291091 7 1 0.000090447 0.000031797 0.000086006 8 1 -0.000032848 -0.000017241 -0.000075783 9 1 -0.000012005 0.000003649 -0.000022609 10 6 0.001473434 0.000045374 0.002332409 11 6 0.001980519 0.000560889 0.002170562 12 1 0.000080619 -0.000006426 0.000030812 13 1 0.000000767 -0.000028986 -0.000060775 14 1 0.000279715 0.000005388 0.000365122 15 16 -0.003720286 0.000573330 -0.003177285 16 8 -0.002405238 0.000170578 -0.002575361 17 8 -0.000364073 -0.001389909 -0.000305831 18 1 0.000120768 0.000060749 0.000052311 19 1 0.000152329 0.000008211 0.000279352 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720286 RMS 0.001015640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008543734 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.88423 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764183 -1.147502 -0.446777 2 6 0 1.619165 -1.557474 0.136517 3 6 0 0.645949 -0.606510 0.692617 4 6 0 0.959804 0.833903 0.563640 5 6 0 2.207840 1.198820 -0.119313 6 6 0 3.065645 0.269355 -0.586548 7 1 0 -1.179511 -0.444091 1.825609 8 1 0 3.496231 -1.855481 -0.834753 9 1 0 1.380966 -2.615659 0.240592 10 6 0 -0.504737 -1.056687 1.241702 11 6 0 0.117670 1.800999 0.984908 12 1 0 2.410397 2.265439 -0.225453 13 1 0 3.996544 0.539695 -1.080791 14 1 0 0.289515 2.853147 0.798798 15 16 0 -1.996910 -0.155168 -0.641083 16 8 0 -1.504442 1.182533 -0.634492 17 8 0 -3.220190 -0.689717 -0.158775 18 1 0 -0.791306 1.620302 1.542527 19 1 0 -0.762788 -2.105757 1.289671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465320 1.469942 0.000000 4 C 2.864034 2.517116 1.479840 0.000000 5 C 2.433511 2.830044 2.521498 1.468736 0.000000 6 C 1.455300 2.439761 2.873731 2.464997 1.348348 7 H 4.605567 3.453294 2.154613 2.793296 4.237455 8 H 1.089795 2.134374 3.466539 3.952436 3.391248 9 H 2.131022 1.089645 2.186609 3.490160 3.919631 10 C 3.680360 2.446054 1.352122 2.485755 3.781237 11 C 4.212767 3.775394 2.482058 1.349790 2.439413 12 H 3.438359 3.920681 3.493454 2.185448 1.090858 13 H 2.183419 3.395864 3.960460 3.465906 2.135029 14 H 4.866275 4.654048 3.479590 2.140546 2.694383 15 S 4.867288 3.955644 2.994523 3.342420 4.448085 16 O 4.866770 4.225992 3.096138 2.762167 3.747895 17 O 6.008763 4.925399 3.959649 4.507288 5.747316 18 H 4.925401 4.229125 2.783297 2.154769 3.454597 19 H 4.046360 2.702605 2.142138 3.483682 4.661556 6 7 8 9 10 6 C 0.000000 7 H 4.934456 0.000000 8 H 2.182186 5.561664 0.000000 9 H 3.441745 3.712685 2.491703 0.000000 10 C 4.224750 1.082377 4.577935 2.643576 0.000000 11 C 3.675046 2.725782 5.300536 4.653686 2.935933 12 H 2.131688 4.943263 4.304912 5.010194 4.656938 13 H 1.088087 6.017187 2.459210 4.306223 5.310739 14 H 4.037582 3.752886 5.926441 5.604525 4.014200 15 S 5.080616 2.614610 5.753536 4.270997 2.565969 16 O 4.660674 2.967083 5.854602 4.849496 3.087655 17 O 6.372953 2.857006 6.850275 5.003937 3.077285 18 H 4.608046 2.119565 6.009618 4.935298 2.709038 19 H 4.880394 1.795000 4.766031 2.440542 1.081407 11 12 13 14 15 11 C 0.000000 12 H 2.633871 0.000000 13 H 4.572053 2.495128 0.000000 14 H 1.082212 2.427474 4.756783 0.000000 15 S 3.307852 5.045438 6.049601 4.043631 0.000000 16 O 2.374069 4.082396 5.556372 2.839640 1.425486 17 O 4.318910 6.359316 7.378538 5.078076 1.419429 18 H 1.081586 3.713874 5.565341 1.800337 3.061687 19 H 4.016321 5.609996 5.938750 5.093037 3.009264 16 17 18 19 16 O 0.000000 17 O 2.583683 0.000000 18 H 2.332298 3.759001 0.000000 19 H 3.881405 3.184649 3.734738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992662 0.6659697 0.5788140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2041872296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000064 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) = -0.737467777469E-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=6.62D-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 -0.000065180 -0.000152590 -0.000457323 2 6 0.000082070 0.000013854 -0.000037888 3 6 0.000553335 0.000145825 0.000648989 4 6 0.000837324 0.000193676 0.000728405 5 6 0.000734447 -0.000038831 0.000345109 6 6 0.000227389 -0.000180536 -0.000280401 7 1 0.000089564 0.000037931 0.000090075 8 1 -0.000037813 -0.000017416 -0.000079974 9 1 -0.000013091 0.000005241 -0.000019228 10 6 0.001364222 0.000134564 0.002140496 11 6 0.001823543 0.000477521 0.001972896 12 1 0.000083844 -0.000007527 0.000037918 13 1 0.000001674 -0.000029059 -0.000057891 14 1 0.000248853 0.000001682 0.000321581 15 16 -0.003575581 0.000546891 -0.002995254 16 8 -0.002278942 0.000190636 -0.002370391 17 8 -0.000329843 -0.001390800 -0.000308785 18 1 0.000115863 0.000052093 0.000065399 19 1 0.000138325 0.000016845 0.000256266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575581 RMS 0.000958295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007517387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.15343 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763578 -1.148654 -0.449911 2 6 0 1.619858 -1.557391 0.136225 3 6 0 0.649480 -0.605630 0.697149 4 6 0 0.965285 0.835477 0.568667 5 6 0 2.213011 1.198532 -0.116951 6 6 0 3.067191 0.268218 -0.588414 7 1 0 -1.173455 -0.439794 1.832135 8 1 0 3.493192 -1.857103 -0.841492 9 1 0 1.379893 -2.615308 0.239161 10 6 0 -0.495526 -1.055550 1.255774 11 6 0 0.129929 1.803740 0.997814 12 1 0 2.417290 2.264920 -0.222100 13 1 0 3.996971 0.537342 -1.085483 14 1 0 0.308690 2.856447 0.822396 15 16 0 -2.005750 -0.153651 -0.648532 16 8 0 -1.515913 1.183296 -0.646099 17 8 0 -3.221925 -0.696875 -0.160311 18 1 0 -0.783764 1.623265 1.547435 19 1 0 -0.752727 -2.104467 1.308895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465772 1.470414 0.000000 4 C 2.864985 2.518192 1.480888 0.000000 5 C 2.433777 2.830378 2.522378 1.469252 0.000000 6 C 1.455641 2.439820 2.874302 2.465488 1.348105 7 H 4.605480 3.453655 2.153784 2.792288 4.236885 8 H 1.089758 2.134276 3.467030 3.953334 3.391273 9 H 2.130839 1.089664 2.186792 3.491188 3.919984 10 C 3.679645 2.445422 1.351121 2.486376 3.781723 11 C 4.212915 3.776166 2.483022 1.348896 2.438895 12 H 3.438649 3.921014 3.494314 2.185621 1.090857 13 H 2.183528 3.395753 3.961043 3.466442 2.134887 14 H 4.866835 4.655315 3.481064 2.140050 2.693973 15 S 4.876061 3.966278 3.010878 3.359612 4.461941 16 O 4.877553 4.237505 3.113438 2.784416 3.766311 17 O 6.009511 4.926590 3.966275 4.517990 5.756125 18 H 4.925095 4.229124 2.783011 2.153548 3.454162 19 H 4.046156 2.702519 2.141712 3.484648 4.662450 6 7 8 9 10 6 C 0.000000 7 H 4.933905 0.000000 8 H 2.182318 5.561892 0.000000 9 H 3.441886 3.713491 2.491730 0.000000 10 C 4.224494 1.082097 4.577214 2.642640 0.000000 11 C 3.674433 2.725499 5.300600 4.654670 2.938244 12 H 2.131520 4.942551 4.304914 5.010547 4.657696 13 H 1.088116 6.016693 2.459002 4.306156 5.310492 14 H 4.037158 3.752536 5.926815 5.606045 4.017250 15 S 5.090807 2.632167 5.759978 4.279057 2.592408 16 O 4.673921 2.982171 5.862877 4.857856 3.109781 17 O 6.377120 2.869174 6.848572 5.001669 3.093088 18 H 4.607370 2.118755 6.009350 4.935432 2.710018 19 H 4.880696 1.794974 4.765835 2.439950 1.081296 11 12 13 14 15 11 C 0.000000 12 H 2.633040 0.000000 13 H 4.571423 2.495064 0.000000 14 H 1.082090 2.426329 4.756224 0.000000 15 S 3.332110 5.059112 6.058139 4.071971 0.000000 16 O 2.407529 4.101191 5.567962 2.878382 1.423859 17 O 4.339269 6.369992 7.381849 5.104611 1.418638 18 H 1.081429 3.713452 5.564792 1.799965 3.077816 19 H 4.018699 5.611105 5.939009 5.096465 3.034348 16 17 18 19 16 O 0.000000 17 O 2.584862 0.000000 18 H 2.353977 3.774133 0.000000 19 H 3.900492 3.199503 3.735486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862713 0.6625135 0.5770017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8103215801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.784067222605E-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=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084981 -0.000149336 -0.000466520 2 6 0.000076659 0.000023377 -0.000019038 3 6 0.000556120 0.000155739 0.000644614 4 6 0.000833129 0.000179406 0.000714200 5 6 0.000738074 -0.000047108 0.000366481 6 6 0.000225111 -0.000182288 -0.000264807 7 1 0.000086931 0.000041970 0.000090933 8 1 -0.000041877 -0.000016975 -0.000082100 9 1 -0.000013751 0.000006431 -0.000015830 10 6 0.001245908 0.000202073 0.001937241 11 6 0.001666842 0.000408483 0.001772378 12 1 0.000085666 -0.000008535 0.000043501 13 1 0.000002498 -0.000028776 -0.000054133 14 1 0.000219440 0.000000410 0.000278633 15 16 -0.003387674 0.000508278 -0.002786639 16 8 -0.002150253 0.000203763 -0.002155113 17 8 -0.000291037 -0.001364869 -0.000307848 18 1 0.000110172 0.000044794 0.000073615 19 1 0.000123022 0.000023162 0.000230432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387674 RMS 0.000894558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006713959 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.42264 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762813 -1.149847 -0.453337 2 6 0 1.620533 -1.557243 0.136055 3 6 0 0.653329 -0.604583 0.701958 4 6 0 0.971182 0.837021 0.573950 5 6 0 2.218549 1.198187 -0.114251 6 6 0 3.068853 0.266951 -0.590313 7 1 0 -1.166963 -0.435115 1.839134 8 1 0 3.489667 -1.858856 -0.848917 9 1 0 1.378694 -2.614856 0.237895 10 6 0 -0.486518 -1.053893 1.269482 11 6 0 0.141966 1.806304 1.010300 12 1 0 2.424839 2.264315 -0.218059 13 1 0 3.997507 0.534823 -1.090210 14 1 0 0.326959 2.859373 0.844492 15 16 0 -2.014745 -0.152149 -0.655991 16 8 0 -1.527586 1.184225 -0.657454 17 8 0 -3.223596 -0.704421 -0.161949 18 1 0 -0.775637 1.626113 1.553206 19 1 0 -0.743121 -2.102592 1.327484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466160 1.470813 0.000000 4 C 2.865817 2.519109 1.481769 0.000000 5 C 2.434023 2.830666 2.523111 1.469689 0.000000 6 C 1.455932 2.439861 2.874768 2.465910 1.347907 7 H 4.605367 3.453951 2.152986 2.791179 4.236163 8 H 1.089722 2.134198 3.467453 3.954121 3.391310 9 H 2.130690 1.089680 2.186940 3.492056 3.920288 10 C 3.679058 2.444930 1.350264 2.486807 3.782059 11 C 4.213063 3.776759 2.483735 1.348150 2.438569 12 H 3.438907 3.921301 3.495033 2.185764 1.090853 13 H 2.183618 3.395655 3.961520 3.466900 2.134769 14 H 4.867401 4.656363 3.482216 2.139655 2.693852 15 S 4.884827 3.977044 3.027762 3.377422 4.476346 16 O 4.888464 4.249230 3.131169 2.807267 3.785339 17 O 6.010025 4.927646 3.973266 4.529211 5.765339 18 H 4.924713 4.228913 2.782548 2.152437 3.453793 19 H 4.046063 2.702549 2.141351 3.485394 4.663178 6 7 8 9 10 6 C 0.000000 7 H 4.933279 0.000000 8 H 2.182433 5.562091 0.000000 9 H 3.442002 3.714244 2.491767 0.000000 10 C 4.224231 1.081848 4.576639 2.641930 0.000000 11 C 3.673995 2.724741 5.300678 4.655401 2.939879 12 H 2.131382 4.941660 4.304925 5.010850 4.658249 13 H 1.088141 6.016110 2.458826 4.306103 5.310240 14 H 4.036992 3.751635 5.927229 5.607254 4.019454 15 S 5.101267 2.650368 5.766162 4.287119 2.618410 16 O 4.687552 2.997542 5.871101 4.866326 3.131465 17 O 6.381377 2.882116 6.846353 4.999071 3.108491 18 H 4.606745 2.117439 6.008995 4.935282 2.710446 19 H 4.880965 1.794967 4.765776 2.439615 1.081193 11 12 13 14 15 11 C 0.000000 12 H 2.632518 0.000000 13 H 4.570996 2.495009 0.000000 14 H 1.081975 2.425739 4.755999 0.000000 15 S 3.356109 5.073558 6.066931 4.099304 0.000000 16 O 2.440448 4.120841 5.579933 2.915699 1.422400 17 O 4.359462 6.381329 7.385237 5.130302 1.417887 18 H 1.081301 3.713184 5.564303 1.799702 3.094860 19 H 4.020379 5.612000 5.939256 5.098966 3.058665 16 17 18 19 16 O 0.000000 17 O 2.586302 0.000000 18 H 2.376491 3.790204 0.000000 19 H 3.918995 3.213416 3.735672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735768 0.6590240 0.5751580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4192038462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827199667572E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-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 -0.000101307 -0.000144588 -0.000465343 2 6 0.000070385 0.000030335 -0.000003337 3 6 0.000549346 0.000161261 0.000629823 4 6 0.000817787 0.000165918 0.000691617 5 6 0.000732017 -0.000053562 0.000378712 6 6 0.000219825 -0.000181000 -0.000245870 7 1 0.000083072 0.000044108 0.000089476 8 1 -0.000044918 -0.000016063 -0.000082200 9 1 -0.000014107 0.000007298 -0.000012703 10 6 0.001127003 0.000248953 0.001735995 11 6 0.001519280 0.000354387 0.001580307 12 1 0.000086216 -0.000009509 0.000047479 13 1 0.000003206 -0.000028215 -0.000049904 14 1 0.000193103 0.000000719 0.000238971 15 16 -0.003175428 0.000461218 -0.002568763 16 8 -0.002026368 0.000211714 -0.001942600 17 8 -0.000251022 -0.001319390 -0.000303512 18 1 0.000104135 0.000039131 0.000077717 19 1 0.000107775 0.000027285 0.000204136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175428 RMS 0.000829022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006098276 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.69184 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761890 -1.151078 -0.457021 2 6 0 1.621183 -1.557037 0.135999 3 6 0 0.657456 -0.603382 0.707011 4 6 0 0.977465 0.838550 0.579468 5 6 0 2.224446 1.197785 -0.111233 6 6 0 3.070625 0.265561 -0.592225 7 1 0 -1.160115 -0.430113 1.846514 8 1 0 3.485682 -1.860728 -0.856949 9 1 0 1.377372 -2.614312 0.236789 10 6 0 -0.477727 -1.051784 1.282786 11 6 0 0.153840 1.808759 1.022365 12 1 0 2.433030 2.263621 -0.213368 13 1 0 3.998160 0.532138 -1.094936 14 1 0 0.344445 2.862029 0.865114 15 16 0 -2.023855 -0.150682 -0.663440 16 8 0 -1.539522 1.185309 -0.668535 17 8 0 -3.225187 -0.712310 -0.163683 18 1 0 -0.766994 1.628925 1.559685 19 1 0 -0.734018 -2.100201 1.345306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466492 1.471149 0.000000 4 C 2.866549 2.519895 1.482511 0.000000 5 C 2.434250 2.830917 2.523724 1.470061 0.000000 6 C 1.456182 2.439889 2.875145 2.466273 1.347744 7 H 4.605235 3.454191 2.152221 2.790010 4.235337 8 H 1.089688 2.134135 3.467816 3.954813 3.391358 9 H 2.130567 1.089694 2.187059 3.492794 3.920553 10 C 3.678574 2.444549 1.349526 2.487086 3.782272 11 C 4.213211 3.777211 2.484251 1.347525 2.438390 12 H 3.439140 3.921553 3.495635 2.185883 1.090846 13 H 2.183693 3.395567 3.961909 3.467293 2.134671 14 H 4.867969 4.657232 3.483109 2.139341 2.693950 15 S 4.893542 3.987886 3.045078 3.395779 4.491252 16 O 4.899550 4.261195 3.149326 2.830720 3.805022 17 O 6.010296 4.928557 3.980565 4.540894 5.774921 18 H 4.924281 4.228548 2.781961 2.151431 3.453485 19 H 4.046059 2.702669 2.141048 3.485963 4.663767 6 7 8 9 10 6 C 0.000000 7 H 4.932603 0.000000 8 H 2.182535 5.562266 0.000000 9 H 3.442098 3.714940 2.491811 0.000000 10 C 4.223963 1.081627 4.576185 2.641400 0.000000 11 C 3.673690 2.723646 5.300767 4.655934 2.940986 12 H 2.131268 4.940649 4.304942 5.011116 4.658636 13 H 1.088165 6.015468 2.458674 4.306062 5.309984 14 H 4.037021 3.750340 5.927673 5.608212 4.020989 15 S 5.111952 2.669082 5.772062 4.295140 2.643916 16 O 4.701618 3.013140 5.879329 4.874936 3.152721 17 O 6.385698 2.895696 6.843628 4.996152 3.123468 18 H 4.606170 2.115763 6.008581 4.934918 2.710452 19 H 4.881206 1.794982 4.765831 2.439485 1.081098 11 12 13 14 15 11 C 0.000000 12 H 2.632232 0.000000 13 H 4.570725 2.494961 0.000000 14 H 1.081867 2.425573 4.756031 0.000000 15 S 3.379897 5.088737 6.075944 4.125742 0.000000 16 O 2.472915 4.141389 5.592350 2.951745 1.421083 17 O 4.379535 6.393282 7.388683 5.155250 1.417174 18 H 1.081197 3.713046 5.563870 1.799520 3.112713 19 H 4.021511 5.612717 5.939486 5.100725 3.082103 16 17 18 19 16 O 0.000000 17 O 2.587915 0.000000 18 H 2.399700 3.807111 0.000000 19 H 3.936873 3.226331 3.735428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611785 0.6555124 0.5732826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0310146783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.866930220064E-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=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113402 -0.000138772 -0.000454798 2 6 0.000063299 0.000035425 0.000008402 3 6 0.000534258 0.000163359 0.000606009 4 6 0.000793615 0.000153649 0.000662486 5 6 0.000718174 -0.000058656 0.000382570 6 6 0.000212768 -0.000177456 -0.000224727 7 1 0.000078464 0.000044683 0.000086473 8 1 -0.000046886 -0.000014839 -0.000080447 9 1 -0.000014288 0.000007925 -0.000010052 10 6 0.001012956 0.000278228 0.001545207 11 6 0.001385182 0.000313517 0.001403402 12 1 0.000085635 -0.000010469 0.000049881 13 1 0.000003814 -0.000027452 -0.000045457 14 1 0.000170441 0.000001841 0.000203952 15 16 -0.002953111 0.000409443 -0.002353253 16 8 -0.001910485 0.000215802 -0.001740975 17 8 -0.000211988 -0.001260824 -0.000296284 18 1 0.000098101 0.000035016 0.000078682 19 1 0.000093452 0.000029579 0.000178930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953111 RMS 0.000764678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656479 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96106 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760819 -1.152347 -0.460912 2 6 0 1.621796 -1.556776 0.136039 3 6 0 0.661816 -0.602040 0.712263 4 6 0 0.984094 0.840074 0.585189 5 6 0 2.230682 1.197325 -0.107927 6 6 0 3.072508 0.264056 -0.594125 7 1 0 -1.152980 -0.424853 1.854204 8 1 0 3.481280 -1.862707 -0.865480 9 1 0 1.375919 -2.613681 0.235822 10 6 0 -0.469163 -1.049290 1.295660 11 6 0 0.165609 1.811169 1.034026 12 1 0 2.441831 2.262835 -0.208088 13 1 0 3.998939 0.529287 -1.099624 14 1 0 0.361296 2.864508 0.884348 15 16 0 -2.033040 -0.149269 -0.670861 16 8 0 -1.551770 1.186541 -0.679330 17 8 0 -3.226686 -0.720498 -0.165508 18 1 0 -0.757889 1.631782 1.566736 19 1 0 -0.725438 -2.097367 1.362279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466778 1.471434 0.000000 4 C 2.867198 2.520574 1.483140 0.000000 5 C 2.434462 2.831137 2.524235 1.470380 0.000000 6 C 1.456397 2.439905 2.875449 2.466587 1.347609 7 H 4.605089 3.454378 2.151491 2.788822 4.234453 8 H 1.089656 2.134084 3.468130 3.955427 3.391412 9 H 2.130466 1.089707 2.187153 3.493424 3.920785 10 C 3.678173 2.444253 1.348888 2.487252 3.782393 11 C 4.213358 3.777554 2.484618 1.346996 2.438316 12 H 3.439352 3.921774 3.496141 2.185985 1.090838 13 H 2.183755 3.395487 3.962224 3.467631 2.134589 14 H 4.868528 4.657959 3.483802 2.139090 2.694200 15 S 4.902176 3.998748 3.062725 3.414610 4.506610 16 O 4.910859 4.273422 3.167888 2.854760 3.825384 17 O 6.010323 4.929307 3.988103 4.552978 5.784827 18 H 4.923824 4.228085 2.781303 2.150521 3.453231 19 H 4.046119 2.702853 2.140794 3.486392 4.664241 6 7 8 9 10 6 C 0.000000 7 H 4.931903 0.000000 8 H 2.182624 5.562416 0.000000 9 H 3.442180 3.715570 2.491862 0.000000 10 C 4.223695 1.081434 4.575825 2.641005 0.000000 11 C 3.673485 2.722345 5.300864 4.656316 2.941702 12 H 2.131172 4.939573 4.304964 5.011351 4.658896 13 H 1.088187 6.014794 2.458542 4.306031 5.309729 14 H 4.037190 3.748806 5.928133 5.608975 4.022021 15 S 5.122826 2.688197 5.777670 4.303069 2.668886 16 O 4.716162 3.028930 5.887628 4.883703 3.173572 17 O 6.390063 2.909793 6.840425 4.992913 3.138001 18 H 4.605642 2.113879 6.008134 4.934413 2.710164 19 H 4.881417 1.795016 4.765968 2.439506 1.081009 11 12 13 14 15 11 C 0.000000 12 H 2.632116 0.000000 13 H 4.570569 2.494916 0.000000 14 H 1.081767 2.425707 4.756243 0.000000 15 S 3.403530 5.104594 6.085150 4.151431 0.000000 16 O 2.505022 4.162850 5.605265 2.986718 1.419888 17 O 4.399532 6.405792 7.392171 5.179583 1.416501 18 H 1.081114 3.713009 5.563486 1.799400 3.131293 19 H 4.022234 5.613288 5.939698 5.101922 3.104604 16 17 18 19 16 O 0.000000 17 O 2.589625 0.000000 18 H 2.423489 3.824768 0.000000 19 H 3.954117 3.238231 3.734890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490708 0.6519885 0.5713757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6458354228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.903429580950E-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=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 -0.000121030 -0.000132249 -0.000436353 2 6 0.000055393 0.000039160 0.000015923 3 6 0.000512496 0.000162918 0.000574966 4 6 0.000762887 0.000142727 0.000628457 5 6 0.000698186 -0.000062644 0.000378955 6 6 0.000205002 -0.000172370 -0.000202196 7 1 0.000073508 0.000044095 0.000082533 8 1 -0.000047802 -0.000013449 -0.000077130 9 1 -0.000014407 0.000008380 -0.000008000 10 6 0.000906966 0.000293728 0.001369666 11 6 0.001265914 0.000283070 0.001245045 12 1 0.000084076 -0.000011399 0.000050815 13 1 0.000004369 -0.000026558 -0.000040947 14 1 0.000151399 0.000003210 0.000173996 15 16 -0.002731177 0.000356397 -0.002147407 16 8 -0.001803456 0.000216914 -0.001554851 17 8 -0.000175161 -0.001194578 -0.000286726 18 1 0.000092319 0.000032147 0.000077504 19 1 0.000080517 0.000030501 0.000155750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731177 RMS 0.000703375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377405 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.23027 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759618 -1.153650 -0.464955 2 6 0 1.622359 -1.556465 0.136148 3 6 0 0.666360 -0.600566 0.717658 4 6 0 0.991031 0.841604 0.591074 5 6 0 2.237233 1.196808 -0.104371 6 6 0 3.074503 0.262442 -0.595987 7 1 0 -1.145617 -0.419390 1.862144 8 1 0 3.476518 -1.864781 -0.874382 9 1 0 1.374323 -2.612968 0.234959 10 6 0 -0.460831 -1.046470 1.308092 11 6 0 0.177329 1.813584 1.045310 12 1 0 2.451195 2.261953 -0.202303 13 1 0 3.999855 0.526276 -1.104230 14 1 0 0.377667 2.866884 0.902326 15 16 0 -2.042268 -0.147928 -0.678241 16 8 0 -1.564371 1.187916 -0.689829 17 8 0 -3.228081 -0.728945 -0.167413 18 1 0 -0.748361 1.634755 1.574256 19 1 0 -0.717380 -2.094157 1.378368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467024 1.471676 0.000000 4 C 2.867776 2.521164 1.483675 0.000000 5 C 2.434659 2.831330 2.524664 1.470657 0.000000 6 C 1.456585 2.439911 2.875691 2.466860 1.347497 7 H 4.604931 3.454517 2.150798 2.787650 4.233550 8 H 1.089625 2.134042 3.468403 3.955974 3.391471 9 H 2.130383 1.089718 2.187229 3.493966 3.920989 10 C 3.677836 2.444019 1.348333 2.487336 3.782446 11 C 4.213502 3.777819 2.484880 1.346546 2.438316 12 H 3.439544 3.921968 3.496567 2.186074 1.090828 13 H 2.183807 3.395414 3.962479 3.467926 2.134518 14 H 4.869070 4.658572 3.484344 2.138890 2.694545 15 S 4.910711 4.009576 3.080597 3.433837 4.522363 16 O 4.922437 4.285920 3.186824 2.879362 3.846431 17 O 6.010113 4.929879 3.995811 4.565396 5.795012 18 H 4.923363 4.227570 2.780621 2.149702 3.453021 19 H 4.046222 2.703073 2.140581 3.486717 4.664623 6 7 8 9 10 6 C 0.000000 7 H 4.931198 0.000000 8 H 2.182704 5.562541 0.000000 9 H 3.442247 3.716128 2.491916 0.000000 10 C 4.223430 1.081265 4.575538 2.640705 0.000000 11 C 3.673353 2.720951 5.300966 4.656589 2.942143 12 H 2.131091 4.938482 4.304987 5.011558 4.659062 13 H 1.088207 6.014112 2.458428 4.306007 5.309477 14 H 4.037448 3.747164 5.928593 5.609588 4.022693 15 S 5.133860 2.707624 5.782997 4.310853 2.693295 16 O 4.731222 3.044890 5.896065 4.892635 3.194052 17 O 6.394458 2.924309 6.836782 4.989346 3.152080 18 H 4.605159 2.111919 6.007677 4.933827 2.709701 19 H 4.881600 1.795068 4.766159 2.439625 1.080928 11 12 13 14 15 11 C 0.000000 12 H 2.632118 0.000000 13 H 4.570491 2.494874 0.000000 14 H 1.081675 2.426039 4.756570 0.000000 15 S 3.427064 5.121060 6.094528 4.176525 0.000000 16 O 2.536865 4.185213 5.618728 3.020828 1.418802 17 O 4.419499 6.418791 7.395693 5.203436 1.415867 18 H 1.081048 3.713045 5.563144 1.799325 3.150538 19 H 4.022670 5.613741 5.939888 5.102712 3.126144 16 17 18 19 16 O 0.000000 17 O 2.591372 0.000000 18 H 2.447778 3.843111 0.000000 19 H 3.970748 3.249133 3.734182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372486 0.6484610 0.5694377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2637063331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.936923659458E-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 -0.000124387 -0.000125324 -0.000411774 2 6 0.000046714 0.000041881 0.000019463 3 6 0.000485882 0.000160641 0.000538726 4 6 0.000727694 0.000133122 0.000591128 5 6 0.000673448 -0.000065638 0.000368928 6 6 0.000197308 -0.000166353 -0.000178961 7 1 0.000068522 0.000042725 0.000078087 8 1 -0.000047742 -0.000012025 -0.000072618 9 1 -0.000014540 0.000008715 -0.000006576 10 6 0.000810601 0.000299234 0.001211562 11 6 0.001161094 0.000260051 0.001106236 12 1 0.000081700 -0.000012256 0.000050449 13 1 0.000004922 -0.000025592 -0.000036473 14 1 0.000135570 0.000004476 0.000148918 15 16 -0.002516850 0.000304918 -0.001955400 16 8 -0.001704865 0.000215724 -0.001386387 17 8 -0.000141147 -0.001124942 -0.000275392 18 1 0.000086931 0.000030153 0.000075036 19 1 0.000069144 0.000030491 0.000135048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516850 RMS 0.000646158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.49949 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758311 -1.154986 -0.469089 2 6 0 1.622858 -1.556103 0.136299 3 6 0 0.671039 -0.598971 0.723137 4 6 0 0.998235 0.843146 0.597082 5 6 0 2.244068 1.196233 -0.100610 6 6 0 3.076616 0.260724 -0.597784 7 1 0 -1.138068 -0.413770 1.870289 8 1 0 3.471462 -1.866942 -0.883519 9 1 0 1.372566 -2.612174 0.234152 10 6 0 -0.452731 -1.043373 1.320082 11 6 0 0.189049 1.816041 1.056259 12 1 0 2.461065 2.260974 -0.196111 13 1 0 4.000926 0.523107 -1.108708 14 1 0 0.393702 2.869211 0.919199 15 16 0 -2.051511 -0.146669 -0.685570 16 8 0 -1.577352 1.189428 -0.700033 17 8 0 -3.229362 -0.737617 -0.169387 18 1 0 -0.738436 1.637892 1.582174 19 1 0 -0.709826 -2.090630 1.393576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467237 1.471883 0.000000 4 C 2.868295 2.521680 1.484132 0.000000 5 C 2.434841 2.831498 2.525022 1.470899 0.000000 6 C 1.456748 2.439908 2.875884 2.467101 1.347403 7 H 4.604765 3.454614 2.150145 2.786519 4.232659 8 H 1.089595 2.134007 3.468640 3.956464 3.391531 9 H 2.130313 1.089728 2.187289 3.494435 3.921166 10 C 3.677551 2.443830 1.347849 2.487366 3.782450 11 C 4.213644 3.778027 2.485069 1.346162 2.438362 12 H 3.439717 3.922138 3.496926 2.186152 1.090817 13 H 2.183850 3.395345 3.962684 3.468183 2.134458 14 H 4.869587 4.659094 3.484773 2.138728 2.694943 15 S 4.919141 4.020317 3.098597 3.453386 4.538453 16 O 4.934327 4.298689 3.206094 2.904491 3.868153 17 O 6.009679 4.930253 4.003617 4.578085 5.805424 18 H 4.922914 4.227040 2.779950 2.148966 3.452848 19 H 4.046347 2.703309 2.140403 3.486964 4.664928 6 7 8 9 10 6 C 0.000000 7 H 4.930506 0.000000 8 H 2.182776 5.562637 0.000000 9 H 3.442303 3.716612 2.491972 0.000000 10 C 4.223171 1.081118 4.575305 2.640471 0.000000 11 C 3.673270 2.719548 5.301069 4.656786 2.942403 12 H 2.131020 4.937410 4.305011 5.011739 4.659159 13 H 1.088226 6.013437 2.458328 4.305988 5.309232 14 H 4.037755 3.745512 5.929042 5.610084 4.023118 15 S 5.145032 2.727294 5.788070 4.318438 2.717133 16 O 4.746826 3.061008 5.904709 4.901724 3.214193 17 O 6.398872 2.939160 6.832745 4.985434 3.165704 18 H 4.604719 2.109984 6.007224 4.933209 2.709152 19 H 4.881755 1.795134 4.766379 2.439801 1.080854 11 12 13 14 15 11 C 0.000000 12 H 2.632195 0.000000 13 H 4.570467 2.494832 0.000000 14 H 1.081589 2.426490 4.756960 0.000000 15 S 3.450551 5.138059 6.104067 4.201176 0.000000 16 O 2.568536 4.208439 5.632777 3.054282 1.417812 17 O 4.439472 6.432202 7.399244 5.226932 1.415273 18 H 1.080996 3.713130 5.562836 1.799283 3.170407 19 H 4.022914 5.614100 5.940053 5.103218 3.146736 16 17 18 19 16 O 0.000000 17 O 2.593111 0.000000 18 H 2.472522 3.862087 0.000000 19 H 3.986801 3.259073 3.733399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257075 0.6449370 0.5674695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8846641061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.967660939887E-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 -0.000123969 -0.000118253 -0.000382942 2 6 0.000037466 0.000043791 0.000019662 3 6 0.000456191 0.000157072 0.000499370 4 6 0.000689838 0.000124680 0.000551976 5 6 0.000645182 -0.000067688 0.000353712 6 6 0.000190144 -0.000159889 -0.000155674 7 1 0.000063711 0.000040897 0.000073482 8 1 -0.000046840 -0.000010660 -0.000067307 9 1 -0.000014723 0.000008971 -0.000005735 10 6 0.000724331 0.000297936 0.001071258 11 6 0.001069366 0.000241891 0.000986356 12 1 0.000078668 -0.000012991 0.000048999 13 1 0.000005503 -0.000024599 -0.000032117 14 1 0.000122433 0.000005464 0.000128225 15 16 -0.002314771 0.000257144 -0.001779209 16 8 -0.001613800 0.000212656 -0.001236070 17 8 -0.000110043 -0.001055019 -0.000262852 18 1 0.000082000 0.000028690 0.000071926 19 1 0.000059312 0.000029909 0.000116938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314771 RMS 0.000593509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005228111 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.76871 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.756922 -1.156351 -0.473254 2 6 0 1.623275 -1.555692 0.136461 3 6 0 0.675807 -0.597261 0.728644 4 6 0 1.005666 0.844704 0.603167 5 6 0 2.251153 1.195601 -0.096695 6 6 0 3.078852 0.258909 -0.599489 7 1 0 -1.130368 -0.408025 1.878606 8 1 0 3.466180 -1.869180 -0.892758 9 1 0 1.370626 -2.611300 0.233348 10 6 0 -0.444859 -1.040041 1.331639 11 6 0 0.200810 1.818563 1.066919 12 1 0 2.471370 2.259896 -0.189621 13 1 0 4.002168 0.519785 -1.113013 14 1 0 0.409525 2.871528 0.935125 15 16 0 -2.060747 -0.145499 -0.692841 16 8 0 -1.590729 1.191071 -0.709947 17 8 0 -3.230518 -0.746483 -0.171418 18 1 0 -0.728131 1.641225 1.590449 19 1 0 -0.702755 -2.086832 1.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467423 1.472061 0.000000 4 C 2.868763 2.522133 1.484525 0.000000 5 C 2.435010 2.831643 2.525322 1.471113 0.000000 6 C 1.456892 2.439897 2.876037 2.467314 1.347323 7 H 4.604591 3.454672 2.149533 2.785446 4.231797 8 H 1.089567 2.133979 3.468847 3.956904 3.391591 9 H 2.130254 1.089738 2.187337 3.494843 3.921320 10 C 3.677305 2.443671 1.347424 2.487359 3.782421 11 C 4.213781 3.778195 2.485208 1.345831 2.438439 12 H 3.439874 3.922283 3.497228 2.186223 1.090805 13 H 2.183886 3.395279 3.962848 3.468410 2.134405 14 H 4.870073 4.659542 3.485117 2.138597 2.695362 15 S 4.927471 4.030931 3.116639 3.473187 4.554823 16 O 4.946563 4.311721 3.225657 2.930103 3.890521 17 O 6.009038 4.930407 4.011453 4.590981 5.816011 18 H 4.922488 4.226519 2.779311 2.148306 3.452704 19 H 4.046482 2.703546 2.140254 3.487155 4.665172 6 7 8 9 10 6 C 0.000000 7 H 4.929836 0.000000 8 H 2.182841 5.562705 0.000000 9 H 3.442347 3.717024 2.492028 0.000000 10 C 4.222921 1.080990 4.575111 2.640281 0.000000 11 C 3.673222 2.718191 5.301172 4.656930 2.942547 12 H 2.130957 4.936383 4.305035 5.011896 4.659207 13 H 1.088244 6.012781 2.458242 4.305972 5.308995 14 H 4.038084 3.743914 5.929470 5.610491 4.023378 15 S 5.156330 2.747155 5.792924 4.325774 2.740404 16 O 4.762994 3.077278 5.913619 4.910953 3.234030 17 O 6.403296 2.954282 6.828363 4.981155 3.178875 18 H 4.604317 2.108139 6.006788 4.932593 2.708581 19 H 4.881883 1.795211 4.766609 2.440004 1.080788 11 12 13 14 15 11 C 0.000000 12 H 2.632320 0.000000 13 H 4.570476 2.494791 0.000000 14 H 1.081511 2.427005 4.757379 0.000000 15 S 3.474037 5.155506 6.113762 4.225514 0.000000 16 O 2.600117 4.232467 5.647441 3.087267 1.416908 17 O 4.459479 6.445943 7.402823 5.250177 1.414719 18 H 1.080955 3.713248 5.562558 1.799265 3.190871 19 H 4.023038 5.614383 5.940194 5.103533 3.166410 16 17 18 19 16 O 0.000000 17 O 2.594809 0.000000 18 H 2.497705 3.881657 0.000000 19 H 4.002318 3.268097 3.732609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144433 0.6414224 0.5654728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5087633900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995892138667E-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=1.84D-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=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120481 -0.000111227 -0.000351682 2 6 0.000027952 0.000045028 0.000017399 3 6 0.000425013 0.000152585 0.000458819 4 6 0.000650795 0.000117211 0.000512362 5 6 0.000614454 -0.000068842 0.000334630 6 6 0.000183649 -0.000153333 -0.000132994 7 1 0.000059207 0.000038838 0.000068901 8 1 -0.000045256 -0.000009417 -0.000061566 9 1 -0.000014947 0.000009173 -0.000005367 10 6 0.000647897 0.000292258 0.000948047 11 6 0.000989004 0.000226659 0.000883793 12 1 0.000075145 -0.000013557 0.000046712 13 1 0.000006109 -0.000023611 -0.000027957 14 1 0.000111461 0.000006116 0.000111277 15 16 -0.002127499 0.000214433 -0.001619388 16 8 -0.001529228 0.000208068 -0.001103295 17 8 -0.000081716 -0.000986888 -0.000249615 18 1 0.000077535 0.000027496 0.000068604 19 1 0.000050905 0.000029011 0.000101318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127499 RMS 0.000545537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005305238 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 4.03793 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755479 -1.157743 -0.477396 2 6 0 1.623599 -1.555232 0.136607 3 6 0 0.680627 -0.595447 0.734129 4 6 0 1.013286 0.846280 0.609290 5 6 0 2.258449 1.194912 -0.092677 6 6 0 3.081216 0.257001 -0.601077 7 1 0 -1.122539 -0.402176 1.887068 8 1 0 3.460739 -1.871490 -0.901979 9 1 0 1.368483 -2.610349 0.232496 10 6 0 -0.437208 -1.036504 1.342779 11 6 0 0.212644 1.821161 1.077340 12 1 0 2.482038 2.258722 -0.182944 13 1 0 4.003598 0.516314 -1.117101 14 1 0 0.425233 2.873856 0.950260 15 16 0 -2.069961 -0.144420 -0.700051 16 8 0 -1.604508 1.192839 -0.719581 17 8 0 -3.231538 -0.755520 -0.173493 18 1 0 -0.717453 1.644761 1.599064 19 1 0 -0.696139 -2.082800 1.421476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467586 1.472216 0.000000 4 C 2.869186 2.522533 1.484864 0.000000 5 C 2.435166 2.831766 2.525573 1.471303 0.000000 6 C 1.457018 2.439880 2.876156 2.467503 1.347254 7 H 4.604410 3.454697 2.148960 2.784441 4.230977 8 H 1.089540 2.133955 3.469029 3.957301 3.391651 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443534 1.347049 2.487331 3.782369 11 C 4.213915 3.778334 2.485316 1.345545 2.438533 12 H 3.440015 3.922407 3.497482 2.186289 1.090794 13 H 2.183917 3.395215 3.962980 3.468612 2.134359 14 H 4.870528 4.659929 3.485398 2.138488 2.695784 15 S 4.935714 4.041383 3.134650 3.493176 4.571417 16 O 4.959171 4.325001 3.245470 2.956155 3.913496 17 O 6.008203 4.930320 4.019258 4.604025 5.826721 18 H 4.922090 4.226022 2.778717 2.147715 3.452585 19 H 4.046617 2.703776 2.140129 3.487304 4.665367 6 7 8 9 10 6 C 0.000000 7 H 4.929193 0.000000 8 H 2.182900 5.562743 0.000000 9 H 3.442382 3.717368 2.492084 0.000000 10 C 4.222681 1.080880 4.574946 2.640120 0.000000 11 C 3.673198 2.716911 5.301273 4.657038 2.942620 12 H 2.130900 4.935414 4.305057 5.012030 4.659221 13 H 1.088262 6.012150 2.458167 4.305957 5.308768 14 H 4.038419 3.742406 5.929873 5.610830 4.023530 15 S 5.167743 2.767170 5.797603 4.332822 2.763124 16 O 4.779733 3.093701 5.922847 4.920301 3.253596 17 O 6.407721 2.969620 6.823683 4.976485 3.191600 18 H 4.603953 2.106418 6.006374 4.931997 2.708026 19 H 4.881987 1.795297 4.766837 2.440214 1.080729 11 12 13 14 15 11 C 0.000000 12 H 2.632475 0.000000 13 H 4.570506 2.494750 0.000000 14 H 1.081439 2.427548 4.757803 0.000000 15 S 3.497558 5.173315 6.123612 4.249648 0.000000 16 O 2.631683 4.257223 5.662735 3.119942 1.416082 17 O 4.479538 6.459930 7.406427 5.273250 1.414202 18 H 1.080922 3.713387 5.562308 1.799264 3.211911 19 H 4.023087 5.614605 5.940312 5.103720 3.185213 16 17 18 19 16 O 0.000000 17 O 2.596448 0.000000 18 H 2.523334 3.901786 0.000000 19 H 4.017346 3.276255 3.731850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034514 0.6379219 0.5634496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1360840930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.102185805462E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-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 -0.000114712 -0.000104389 -0.000319590 2 6 0.000018557 0.000045689 0.000013629 3 6 0.000393661 0.000147448 0.000418728 4 6 0.000611699 0.000110512 0.000473466 5 6 0.000582195 -0.000069169 0.000313012 6 6 0.000177737 -0.000146904 -0.000111587 7 1 0.000055071 0.000036690 0.000064456 8 1 -0.000043168 -0.000008323 -0.000055716 9 1 -0.000015179 0.000009342 -0.000005331 10 6 0.000580626 0.000283864 0.000840589 11 6 0.000918221 0.000213054 0.000796410 12 1 0.000071288 -0.000013926 0.000043834 13 1 0.000006712 -0.000022642 -0.000024074 14 1 0.000102189 0.000006448 0.000097421 15 16 -0.001956049 0.000177452 -0.001475612 16 8 -0.001450212 0.000202255 -0.000986785 17 8 -0.000055905 -0.000921761 -0.000236133 18 1 0.000073500 0.000026397 0.000065313 19 1 0.000043768 0.000027963 0.000087972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956049 RMS 0.000502104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005445967 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.30716 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754006 -1.159161 -0.481467 2 6 0 1.623820 -1.554727 0.136715 3 6 0 0.685464 -0.593535 0.739552 4 6 0 1.021063 0.847874 0.615416 5 6 0 2.265920 1.194170 -0.088605 6 6 0 3.083711 0.255005 -0.602531 7 1 0 -1.114601 -0.396241 1.895656 8 1 0 3.455201 -1.873864 -0.911078 9 1 0 1.366123 -2.609321 0.231555 10 6 0 -0.429768 -1.032788 1.353524 11 6 0 0.224574 1.823835 1.087570 12 1 0 2.492995 2.257453 -0.176182 13 1 0 4.005227 0.512701 -1.120943 14 1 0 0.440900 2.876206 0.964741 15 16 0 -2.079143 -0.143427 -0.707199 16 8 0 -1.618684 1.194725 -0.728949 17 8 0 -3.232410 -0.764708 -0.175602 18 1 0 -0.706409 1.648497 1.608016 19 1 0 -0.689948 -2.078563 1.434271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467729 1.472350 0.000000 4 C 2.869570 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525781 1.471474 0.000000 6 C 1.457130 2.439856 2.876247 2.467673 1.347195 7 H 4.604224 3.454694 2.148427 2.783505 4.230204 8 H 1.089514 2.133934 3.469188 3.957660 3.391708 9 H 2.130160 1.089757 2.187407 3.495513 3.921566 10 C 3.676897 2.443413 1.346717 2.487288 3.782302 11 C 4.214044 3.778452 2.485400 1.345297 2.438638 12 H 3.440142 3.922510 3.497695 2.186350 1.090781 13 H 2.183943 3.395153 3.963083 3.468792 2.134318 14 H 4.870951 4.660267 3.485631 2.138398 2.696197 15 S 4.943885 4.051654 3.152577 3.513298 4.588180 16 O 4.972167 4.338513 3.265496 2.982597 3.937028 17 O 6.007189 4.929974 4.026977 4.617159 5.837499 18 H 4.921723 4.225558 2.778174 2.147187 3.452488 19 H 4.046748 2.703993 2.140024 3.487423 4.665521 6 7 8 9 10 6 C 0.000000 7 H 4.928579 0.000000 8 H 2.182954 5.562753 0.000000 9 H 3.442408 3.717653 2.492139 0.000000 10 C 4.222451 1.080785 4.574802 2.639979 0.000000 11 C 3.673191 2.715720 5.301370 4.657120 2.942651 12 H 2.130849 4.934507 4.305078 5.012143 4.659209 13 H 1.088278 6.011546 2.458102 4.305943 5.308550 14 H 4.038748 3.741002 5.930251 5.611114 4.023611 15 S 5.179264 2.787313 5.802150 4.339557 2.785316 16 O 4.797038 3.110278 5.932429 4.929747 3.272924 17 O 6.412135 2.985129 6.818746 4.971406 3.203888 18 H 4.603624 2.104831 6.005986 4.931434 2.707506 19 H 4.882070 1.795387 4.767056 2.440421 1.080676 11 12 13 14 15 11 C 0.000000 12 H 2.632646 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.081373 2.428097 4.758220 0.000000 15 S 3.521141 5.191402 6.133617 4.273662 0.000000 16 O 2.663291 4.282621 5.678661 3.152435 1.415326 17 O 4.499655 6.474080 7.410049 5.296210 1.413722 18 H 1.080897 3.713540 5.562083 1.799275 3.233514 19 H 4.023092 5.614777 5.940407 5.103823 3.203203 16 17 18 19 16 O 0.000000 17 O 2.598015 0.000000 18 H 2.549423 3.922439 0.000000 19 H 4.031933 3.283599 3.731144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927258 0.6344398 0.5614025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7667282676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.104578271602E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-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 -0.000107473 -0.000097857 -0.000287995 2 6 0.000009723 0.000045845 0.000009268 3 6 0.000363110 0.000141855 0.000380386 4 6 0.000573384 0.000104413 0.000436181 5 6 0.000549234 -0.000068788 0.000290095 6 6 0.000172123 -0.000140676 -0.000092032 7 1 0.000051314 0.000034527 0.000060209 8 1 -0.000040749 -0.000007382 -0.000050000 9 1 -0.000015371 0.000009478 -0.000005478 10 6 0.000521662 0.000273825 0.000747280 11 6 0.000855360 0.000200284 0.000721916 12 1 0.000067242 -0.000014096 0.000040609 13 1 0.000007270 -0.000021702 -0.000020533 14 1 0.000094240 0.000006508 0.000086050 15 16 -0.001800378 0.000146312 -0.001347081 16 8 -0.001375934 0.000195497 -0.000884881 17 8 -0.000032320 -0.000860204 -0.000222759 18 1 0.000069838 0.000025302 0.000062142 19 1 0.000037726 0.000026858 0.000076625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800378 RMS 0.000462930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005629259 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.57638 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752524 -1.160603 -0.485430 2 6 0 1.623933 -1.554178 0.136774 3 6 0 0.690294 -0.591535 0.744883 4 6 0 1.028964 0.849485 0.621516 5 6 0 2.273528 1.193376 -0.084521 6 6 0 3.086335 0.252926 -0.603841 7 1 0 -1.106568 -0.390232 1.904354 8 1 0 3.449617 -1.876297 -0.919976 9 1 0 1.363540 -2.608218 0.230501 10 6 0 -0.422528 -1.028916 1.363898 11 6 0 0.236613 1.826580 1.097651 12 1 0 2.504169 2.256095 -0.169428 13 1 0 4.007057 0.508952 -1.124520 14 1 0 0.456577 2.878578 0.978686 15 16 0 -2.088286 -0.142515 -0.714289 16 8 0 -1.633243 1.196723 -0.738067 17 8 0 -3.233122 -0.774025 -0.177734 18 1 0 -0.695010 1.652416 1.617306 19 1 0 -0.684151 -2.074147 1.446374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467854 1.472467 0.000000 4 C 2.869920 2.523204 1.485414 0.000000 5 C 2.435443 2.831960 2.525955 1.471628 0.000000 6 C 1.457229 2.439827 2.876315 2.467825 1.347144 7 H 4.604034 3.454669 2.147931 2.782636 4.229478 8 H 1.089489 2.133918 3.469328 3.957985 3.391764 9 H 2.130123 1.089766 2.187432 3.495789 3.921663 10 C 3.676725 2.443304 1.346422 2.487237 3.782223 11 C 4.214169 3.778554 2.485469 1.345080 2.438750 12 H 3.440257 3.922596 3.497872 2.186407 1.090769 13 H 2.183965 3.395092 3.963163 3.468954 2.134282 14 H 4.871344 4.660564 3.485825 2.138321 2.696595 15 S 4.952002 4.061732 3.170380 3.533509 4.605066 16 O 4.985555 4.352240 3.285701 3.009383 3.961059 17 O 6.006004 4.929354 4.034565 4.630331 5.848295 18 H 4.921388 4.225129 2.777680 2.146714 3.452412 19 H 4.046871 2.704195 2.139936 3.487517 4.665642 6 7 8 9 10 6 C 0.000000 7 H 4.927995 0.000000 8 H 2.183004 5.562738 0.000000 9 H 3.442426 3.717886 2.492193 0.000000 10 C 4.222231 1.080704 4.574674 2.639853 0.000000 11 C 3.673198 2.714620 5.301464 4.657183 2.942654 12 H 2.130802 4.933664 4.305097 5.012238 4.659178 13 H 1.088294 6.010971 2.458047 4.305928 5.308341 14 H 4.039068 3.739706 5.930602 5.611354 4.023645 15 S 5.190884 2.807566 5.806607 4.345967 2.807013 16 O 4.814892 3.127011 5.942391 4.939272 3.292044 17 O 6.416521 3.000770 6.813585 4.965906 3.215749 18 H 4.603329 2.103375 6.005626 4.930908 2.707028 19 H 4.882133 1.795481 4.767263 2.440619 1.080628 11 12 13 14 15 11 C 0.000000 12 H 2.632828 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081312 2.428639 4.758625 0.000000 15 S 3.544802 5.209688 6.143770 4.297615 0.000000 16 O 2.694984 4.308572 5.695204 3.184842 1.414633 17 O 4.519825 6.488314 7.413679 5.319088 1.413275 18 H 1.080877 3.713703 5.561884 1.799294 3.255661 19 H 4.023070 5.614909 5.940483 5.103869 3.220445 16 17 18 19 16 O 0.000000 17 O 2.599507 0.000000 18 H 2.575988 3.943577 0.000000 19 H 4.046128 3.290182 3.730497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822580 0.6309793 0.5593347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4008128474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.106786983781E-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=1.44D-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=5.97D-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 -0.000099476 -0.000091661 -0.000257871 2 6 0.000001785 0.000045572 0.000005060 3 6 0.000334095 0.000135911 0.000344707 4 6 0.000536431 0.000098738 0.000401208 5 6 0.000516237 -0.000067825 0.000266879 6 6 0.000166507 -0.000134692 -0.000074739 7 1 0.000047916 0.000032399 0.000056190 8 1 -0.000038159 -0.000006583 -0.000044594 9 1 -0.000015469 0.000009589 -0.000005679 10 6 0.000470079 0.000262774 0.000666470 11 6 0.000798947 0.000187934 0.000658046 12 1 0.000063126 -0.000014079 0.000037234 13 1 0.000007725 -0.000020784 -0.000017397 14 1 0.000087306 0.000006349 0.000076639 15 16 -0.001659722 0.000120751 -0.001232715 16 8 -0.001305750 0.000188045 -0.000795768 17 8 -0.000010694 -0.000802339 -0.000209788 18 1 0.000066486 0.000024161 0.000059108 19 1 0.000032630 0.000025740 0.000067009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659722 RMS 0.000427646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005845107 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.84561 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751050 -1.162067 -0.489260 2 6 0 1.623938 -1.553588 0.136777 3 6 0 0.695098 -0.589459 0.750106 4 6 0 1.036965 0.851108 0.627572 5 6 0 2.281237 1.192534 -0.080463 6 6 0 3.089081 0.250771 -0.605008 7 1 0 -1.098451 -0.384161 1.913147 8 1 0 3.444030 -1.878782 -0.928615 9 1 0 1.360740 -2.607046 0.229324 10 6 0 -0.415474 -1.024909 1.373929 11 6 0 0.248765 1.829386 1.107619 12 1 0 2.515496 2.254655 -0.162754 13 1 0 4.009081 0.505077 -1.127832 14 1 0 0.472293 2.880967 0.992193 15 16 0 -2.097386 -0.141672 -0.721327 16 8 0 -1.648166 1.198826 -0.746948 17 8 0 -3.233662 -0.783456 -0.179879 18 1 0 -0.683267 1.656494 1.626933 19 1 0 -0.678717 -2.069575 1.457849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467964 1.472570 0.000000 4 C 2.870240 2.523486 1.485637 0.000000 5 C 2.435567 2.832035 2.526099 1.471768 0.000000 6 C 1.457318 2.439795 2.876364 2.467962 1.347098 7 H 4.603841 3.454627 2.147470 2.781832 4.228799 8 H 1.089465 2.133904 3.469450 3.958280 3.391818 9 H 2.130091 1.089776 2.187453 3.496034 3.921745 10 C 3.676569 2.443204 1.346159 2.487180 3.782137 11 C 4.214290 3.778643 2.485525 1.344891 2.438865 12 H 3.440361 3.922666 3.498020 2.186462 1.090757 13 H 2.183984 3.395033 3.963224 3.469100 2.134250 14 H 4.871711 4.660827 3.485987 2.138255 2.696976 15 S 4.960080 4.071622 3.188040 3.553772 4.622029 16 O 4.999332 4.366167 3.306058 3.036468 3.985530 17 O 6.004652 4.928453 4.041988 4.643493 5.859056 18 H 4.921087 4.224735 2.777232 2.146291 3.452354 19 H 4.046987 2.704384 2.139863 3.487594 4.665735 6 7 8 9 10 6 C 0.000000 7 H 4.927439 0.000000 8 H 2.183050 5.562700 0.000000 9 H 3.442439 3.718076 2.492246 0.000000 10 C 4.222020 1.080634 4.574558 2.639737 0.000000 11 C 3.673215 2.713605 5.301554 4.657232 2.942640 12 H 2.130760 4.932882 4.305116 5.012316 4.659132 13 H 1.088310 6.010422 2.457999 4.305914 5.308140 14 H 4.039376 3.738510 5.930931 5.611559 4.023645 15 S 5.202594 2.827919 5.811008 4.352062 2.828256 16 O 4.833266 3.143905 5.952742 4.948866 3.310989 17 O 6.420859 3.016508 6.808224 4.959985 3.227197 18 H 4.603067 2.102039 6.005296 4.930420 2.706593 19 H 4.882180 1.795576 4.767457 2.440805 1.080587 11 12 13 14 15 11 C 0.000000 12 H 2.633015 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429166 4.759016 0.000000 15 S 3.568548 5.228103 6.154061 4.321544 0.000000 16 O 2.726788 4.334990 5.712337 3.217228 1.413998 17 O 4.540032 6.502556 7.417295 5.341896 1.412861 18 H 1.080862 3.713874 5.561710 1.799319 3.278331 19 H 4.023031 5.615008 5.940541 5.103874 3.237012 16 17 18 19 16 O 0.000000 17 O 2.600925 0.000000 18 H 2.603036 3.965153 0.000000 19 H 4.059977 3.296059 3.729906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720369 0.6275434 0.5572494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0384584078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108830139254E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091320 -0.000085840 -0.000229876 2 6 -0.000004962 0.000044919 0.000001556 3 6 0.000307082 0.000129695 0.000312269 4 6 0.000501184 0.000093355 0.000368909 5 6 0.000483757 -0.000066431 0.000244147 6 6 0.000160588 -0.000128886 -0.000059960 7 1 0.000044846 0.000030315 0.000052413 8 1 -0.000035532 -0.000005900 -0.000039609 9 1 -0.000015439 0.000009665 -0.000005829 10 6 0.000424993 0.000251088 0.000596614 11 6 0.000747718 0.000175808 0.000602764 12 1 0.000059038 -0.000013905 0.000033867 13 1 0.000008033 -0.000019885 -0.000014693 14 1 0.000081150 0.000006030 0.000068753 15 16 -0.001532932 0.000100282 -0.001131315 16 8 -0.001239109 0.000180138 -0.000717613 17 8 0.000009194 -0.000748033 -0.000197440 18 1 0.000063373 0.000022961 0.000056177 19 1 0.000028338 0.000024626 0.000058869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532932 RMS 0.000395850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006092878 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.11484 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749594 -1.163552 -0.492940 2 6 0 1.623842 -1.552962 0.136731 3 6 0 0.699867 -0.587315 0.755217 4 6 0 1.045041 0.852738 0.633572 5 6 0 2.289017 1.191645 -0.076458 6 6 0 3.091934 0.248545 -0.606037 7 1 0 -1.090260 -0.378042 1.922026 8 1 0 3.438468 -1.881314 -0.936962 9 1 0 1.357735 -2.605807 0.228032 10 6 0 -0.408592 -1.020787 1.383649 11 6 0 0.261026 1.832237 1.117500 12 1 0 2.526918 2.253137 -0.156217 13 1 0 4.011281 0.501086 -1.130894 14 1 0 0.488060 2.883367 1.005335 15 16 0 -2.106443 -0.140885 -0.728322 16 8 0 -1.663430 1.201029 -0.755606 17 8 0 -3.234017 -0.792983 -0.182031 18 1 0 -0.671202 1.660705 1.636888 19 1 0 -0.673610 -2.064870 1.468760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468061 1.472660 0.000000 4 C 2.870532 2.523738 1.485832 0.000000 5 C 2.435681 2.832098 2.526219 1.471895 0.000000 6 C 1.457397 2.439760 2.876397 2.468086 1.347059 7 H 4.603647 3.454571 2.147043 2.781087 4.228164 8 H 1.089442 2.133893 3.469558 3.958549 3.391870 9 H 2.130064 1.089785 2.187469 3.496251 3.921816 10 C 3.676426 2.443113 1.345922 2.487119 3.782045 11 C 4.214409 3.778723 2.485572 1.344725 2.438984 12 H 3.440455 3.922723 3.498141 2.186513 1.090744 13 H 2.184000 3.394974 3.963268 3.469233 2.134222 14 H 4.872054 4.661060 3.486123 2.138197 2.697340 15 S 4.968133 4.081336 3.205552 3.574059 4.639034 16 O 5.013484 4.380284 3.326550 3.063811 4.010383 17 O 6.003131 4.927268 4.049220 4.656603 5.869736 18 H 4.920817 4.224376 2.776827 2.145913 3.452313 19 H 4.047094 2.704558 2.139802 3.487655 4.665806 6 7 8 9 10 6 C 0.000000 7 H 4.926912 0.000000 8 H 2.183093 5.562644 0.000000 9 H 3.442447 3.718230 2.492298 0.000000 10 C 4.221817 1.080575 4.574452 2.639630 0.000000 11 C 3.673241 2.712668 5.301642 4.657269 2.942613 12 H 2.130720 4.932157 4.305133 5.012381 4.659075 13 H 1.088324 6.009901 2.457957 4.305899 5.307947 14 H 4.039674 3.737406 5.931239 5.611734 4.023621 15 S 5.214378 2.848370 5.815381 4.357864 2.849095 16 O 4.852122 3.160965 5.963480 4.958526 3.329789 17 O 6.425124 3.032314 6.802678 4.953652 3.238252 18 H 4.602836 2.100810 6.004997 4.929968 2.706195 19 H 4.882212 1.795671 4.767638 2.440980 1.080549 11 12 13 14 15 11 C 0.000000 12 H 2.633206 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429677 4.759393 0.000000 15 S 3.592378 5.246587 6.164474 4.345471 0.000000 16 O 2.758710 4.361790 5.730018 3.249628 1.413414 17 O 4.560251 6.516739 7.420869 5.364629 1.412476 18 H 1.080850 3.714050 5.561563 1.799347 3.301493 19 H 4.022980 5.615079 5.940584 5.103850 3.252982 16 17 18 19 16 O 0.000000 17 O 2.602271 0.000000 18 H 2.630559 3.987113 0.000000 19 H 4.073529 3.301286 3.729367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620485 0.6241346 0.5551504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6797745768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.110723759975E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-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 -0.000083431 -0.000080384 -0.000204369 2 6 -0.000010376 0.000043935 -0.000000918 3 6 0.000282322 0.000123257 0.000283328 4 6 0.000467831 0.000088139 0.000339427 5 6 0.000452169 -0.000064741 0.000222422 6 6 0.000154162 -0.000123207 -0.000047758 7 1 0.000042070 0.000028283 0.000048886 8 1 -0.000032972 -0.000005308 -0.000035099 9 1 -0.000015255 0.000009698 -0.000005864 10 6 0.000385608 0.000238979 0.000536323 11 6 0.000700617 0.000163848 0.000554298 12 1 0.000055051 -0.000013609 0.000030621 13 1 0.000008166 -0.000018997 -0.000012422 14 1 0.000075590 0.000005602 0.000062040 15 16 -0.001418699 0.000084310 -0.001041647 16 8 -0.001175566 0.000171977 -0.000648658 17 8 0.000027543 -0.000697007 -0.000185888 18 1 0.000060434 0.000021708 0.000053298 19 1 0.000024736 0.000023518 0.000051981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418699 RMS 0.000367139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006374086 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.38407 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748164 -1.165055 -0.496464 2 6 0 1.623654 -1.552304 0.136646 3 6 0 0.704597 -0.585118 0.760220 4 6 0 1.053176 0.854370 0.639511 5 6 0 2.296838 1.190714 -0.072526 6 6 0 3.094879 0.246255 -0.606944 7 1 0 -1.082002 -0.371889 1.930986 8 1 0 3.432951 -1.883885 -0.945001 9 1 0 1.354551 -2.604508 0.226648 10 6 0 -0.401863 -1.016572 1.393093 11 6 0 0.273386 1.835121 1.127311 12 1 0 2.538385 2.251548 -0.149856 13 1 0 4.013632 0.496990 -1.133733 14 1 0 0.503879 2.885765 1.018164 15 16 0 -2.115458 -0.140142 -0.735287 16 8 0 -1.679011 1.203326 -0.764048 17 8 0 -3.234174 -0.802589 -0.184186 18 1 0 -0.658841 1.665020 1.647151 19 1 0 -0.668796 -2.060053 1.479172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468146 1.472739 0.000000 4 C 2.870801 2.523965 1.486003 0.000000 5 C 2.435788 2.832150 2.526316 1.472011 0.000000 6 C 1.457468 2.439722 2.876416 2.468199 1.347025 7 H 4.603455 3.454506 2.146648 2.780397 4.227570 8 H 1.089420 2.133884 3.469653 3.958794 3.391920 9 H 2.130040 1.089794 2.187482 3.496444 3.921877 10 C 3.676294 2.443029 1.345709 2.487056 3.781948 11 C 4.214525 3.778794 2.485609 1.344579 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963298 3.469354 2.134197 14 H 4.872376 4.661269 3.486237 2.138146 2.697685 15 S 4.976173 4.090896 3.222926 3.594352 4.656048 16 O 5.027992 4.394581 3.347164 3.091374 4.035559 17 O 6.001438 4.925799 4.056243 4.669621 5.880290 18 H 4.920578 4.224049 2.776460 2.145576 3.452288 19 H 4.047193 2.704720 2.139751 3.487704 4.665858 6 7 8 9 10 6 C 0.000000 7 H 4.926412 0.000000 8 H 2.183134 5.562574 0.000000 9 H 3.442451 3.718353 2.492349 0.000000 10 C 4.221622 1.080525 4.574354 2.639532 0.000000 11 C 3.673276 2.711801 5.301729 4.657297 2.942575 12 H 2.130684 4.931484 4.305150 5.012435 4.659009 13 H 1.088339 6.009405 2.457922 4.305884 5.307760 14 H 4.039959 3.736385 5.931529 5.611883 4.023576 15 S 5.226222 2.868929 5.819748 4.363414 2.869589 16 O 4.871416 3.178196 5.974593 4.968257 3.348478 17 O 6.429286 3.048163 6.796955 4.946928 3.248935 18 H 4.602636 2.099673 6.004727 4.929549 2.705830 19 H 4.882232 1.795765 4.767806 2.441143 1.080517 11 12 13 14 15 11 C 0.000000 12 H 2.633399 0.000000 13 H 4.570815 2.494562 0.000000 14 H 1.081153 2.430169 4.759756 0.000000 15 S 3.616284 5.265090 6.174985 4.369397 0.000000 16 O 2.790745 4.388899 5.748196 3.282055 1.412876 17 O 4.580449 6.530802 7.424368 5.387266 1.412117 18 H 1.080840 3.714231 5.561440 1.799378 3.325109 19 H 4.022921 5.615127 5.940612 5.103803 3.268443 16 17 18 19 16 O 0.000000 17 O 2.603549 0.000000 18 H 2.658531 4.009392 0.000000 19 H 4.086834 3.305925 3.728872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522762 0.6207548 0.5530413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3248508040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.112481795544E-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=6.11D-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 -0.000076104 -0.000075291 -0.000181482 2 6 -0.000014393 0.000042652 -0.000002236 3 6 0.000259870 0.000116616 0.000257906 4 6 0.000436420 0.000083019 0.000312698 5 6 0.000421756 -0.000062875 0.000202026 6 6 0.000147111 -0.000117590 -0.000038028 7 1 0.000039558 0.000026301 0.000045616 8 1 -0.000030545 -0.000004782 -0.000031073 9 1 -0.000014910 0.000009678 -0.000005750 10 6 0.000351247 0.000226583 0.000484386 11 6 0.000656784 0.000152063 0.000511155 12 1 0.000051209 -0.000013226 0.000027566 13 1 0.000008114 -0.000018112 -0.000010567 14 1 0.000070484 0.000005111 0.000056222 15 16 -0.001315700 0.000072246 -0.000962480 16 8 -0.001114742 0.000163729 -0.000587295 17 8 0.000044509 -0.000648950 -0.000175257 18 1 0.000057607 0.000020412 0.000050425 19 1 0.000021727 0.000022417 0.000046169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315700 RMS 0.000341127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006699723 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.65330 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746760 -1.166575 -0.499831 2 6 0 1.623389 -1.551620 0.136540 3 6 0 0.709288 -0.582878 0.765129 4 6 0 1.061352 0.855997 0.645388 5 6 0 2.304675 1.189740 -0.068681 6 6 0 3.097896 0.243907 -0.607749 7 1 0 -1.073680 -0.365719 1.940029 8 1 0 3.427489 -1.886490 -0.952733 9 1 0 1.351217 -2.603158 0.225203 10 6 0 -0.395266 -1.012284 1.402301 11 6 0 0.285829 1.838020 1.137058 12 1 0 2.549857 2.249894 -0.143699 13 1 0 4.016103 0.492803 -1.136387 14 1 0 0.519734 2.888150 1.030713 15 16 0 -2.124435 -0.139426 -0.742240 16 8 0 -1.694881 1.205713 -0.772279 17 8 0 -3.234120 -0.812259 -0.186340 18 1 0 -0.646218 1.669411 1.657691 19 1 0 -0.664233 -2.055148 1.489154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468222 1.472809 0.000000 4 C 2.871049 2.524170 1.486152 0.000000 5 C 2.435888 2.832194 2.526396 1.472118 0.000000 6 C 1.457532 2.439683 2.876424 2.468302 1.346994 7 H 4.603265 3.454435 2.146281 2.779757 4.227015 8 H 1.089399 2.133877 3.469737 3.959018 3.391969 9 H 2.130020 1.089803 2.187492 3.496616 3.921929 10 C 3.676172 2.442950 1.345517 2.486991 3.781849 11 C 4.214639 3.778858 2.485638 1.344450 2.439224 12 H 3.440619 3.922804 3.498323 2.186608 1.090719 13 H 2.184025 3.394861 3.963317 3.469464 2.134175 14 H 4.872679 4.661455 3.486331 2.138100 2.698013 15 S 4.984209 4.100334 3.240185 3.614640 4.673049 16 O 5.042831 4.409054 3.367894 3.119119 4.061004 17 O 5.999562 4.924054 4.063050 4.682514 5.890679 18 H 4.920368 4.223750 2.776125 2.145273 3.452277 19 H 4.047283 2.704870 2.139708 3.487743 4.665894 6 7 8 9 10 6 C 0.000000 7 H 4.925938 0.000000 8 H 2.183171 5.562494 0.000000 9 H 3.442451 3.718452 2.492399 0.000000 10 C 4.221433 1.080482 4.574263 2.639440 0.000000 11 C 3.673319 2.710994 5.301814 4.657315 2.942528 12 H 2.130651 4.930860 4.305165 5.012479 4.658935 13 H 1.088352 6.008934 2.457891 4.305870 5.307579 14 H 4.040235 3.735436 5.931802 5.612011 4.023516 15 S 5.238108 2.889613 5.824123 4.368762 2.889804 16 O 4.891099 3.195607 5.986063 4.978069 3.367092 17 O 6.433312 3.064041 6.791051 4.939838 3.259277 18 H 4.602463 2.098617 6.004485 4.929159 2.705492 19 H 4.882240 1.795858 4.767961 2.441296 1.080488 11 12 13 14 15 11 C 0.000000 12 H 2.633592 0.000000 13 H 4.570898 2.494529 0.000000 14 H 1.081108 2.430641 4.760105 0.000000 15 S 3.640251 5.283570 6.185569 4.393314 0.000000 16 O 2.822869 4.416246 5.766814 3.314498 1.412380 17 O 4.600587 6.544692 7.427752 5.409775 1.411783 18 H 1.080833 3.714413 5.561341 1.799408 3.349132 19 H 4.022853 5.615156 5.940628 5.103738 3.283489 16 17 18 19 16 O 0.000000 17 O 2.604764 0.000000 18 H 2.686906 4.031919 0.000000 19 H 4.099943 3.310041 3.728414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427013 0.6174056 0.5509256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9737476531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.114116304178E-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 -0.000069484 -0.000070545 -0.000161165 2 6 -0.000017068 0.000041101 -0.000002416 3 6 0.000239689 0.000109803 0.000235844 4 6 0.000406907 0.000077913 0.000288524 5 6 0.000392665 -0.000060934 0.000183105 6 6 0.000139438 -0.000111983 -0.000030555 7 1 0.000037280 0.000024376 0.000042607 8 1 -0.000028297 -0.000004301 -0.000027513 9 1 -0.000014416 0.000009595 -0.000005482 10 6 0.000321332 0.000213979 0.000439754 11 6 0.000615529 0.000140517 0.000472123 12 1 0.000047539 -0.000012789 0.000024741 13 1 0.000007887 -0.000017226 -0.000009082 14 1 0.000065732 0.000004588 0.000051090 15 16 -0.001222720 0.000063470 -0.000892607 16 8 -0.001056326 0.000155578 -0.000532116 17 8 0.000060240 -0.000603549 -0.000165651 18 1 0.000054842 0.000019094 0.000047524 19 1 0.000019231 0.000021313 0.000041276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222720 RMS 0.000317465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007079738 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.92254 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745384 -1.168110 -0.503048 2 6 0 1.623063 -1.550918 0.136433 3 6 0 0.713947 -0.580611 0.769965 4 6 0 1.069557 0.857609 0.651206 5 6 0 2.312507 1.188727 -0.064933 6 6 0 3.100962 0.241507 -0.608473 7 1 0 -1.065291 -0.359551 1.949163 8 1 0 3.422086 -1.889121 -0.960172 9 1 0 1.347767 -2.601764 0.223736 10 6 0 -0.388776 -1.007945 1.411319 11 6 0 0.298333 1.840919 1.146741 12 1 0 2.561300 2.248180 -0.137757 13 1 0 4.018657 0.488536 -1.138899 14 1 0 0.535604 2.890510 1.042998 15 16 0 -2.133380 -0.138720 -0.749201 16 8 0 -1.711013 1.208188 -0.780298 17 8 0 -3.233843 -0.821977 -0.188496 18 1 0 -0.633373 1.673849 1.668465 19 1 0 -0.659879 -2.050179 1.498780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871277 2.524354 1.486283 0.000000 5 C 2.435982 2.832231 2.526461 1.472216 0.000000 6 C 1.457590 2.439642 2.876423 2.468396 1.346968 7 H 4.603081 3.454359 2.145941 2.779163 4.226496 8 H 1.089378 2.133871 3.469811 3.959224 3.392015 9 H 2.130003 1.089811 2.187499 3.496769 3.921974 10 C 3.676059 2.442877 1.345342 2.486925 3.781748 11 C 4.214750 3.778914 2.485659 1.344336 2.439345 12 H 3.440692 3.922832 3.498390 2.186652 1.090707 13 H 2.184035 3.394807 3.963326 3.469565 2.134156 14 H 4.872964 4.661621 3.486407 2.138058 2.698325 15 S 4.992251 4.109686 3.257361 3.634916 4.690016 16 O 5.057977 4.423701 3.388738 3.147011 4.086666 17 O 5.997492 4.922040 4.069638 4.695249 5.900864 18 H 4.920183 4.223476 2.775818 2.145002 3.452278 19 H 4.047367 2.705010 2.139672 3.487773 4.665918 6 7 8 9 10 6 C 0.000000 7 H 4.925488 0.000000 8 H 2.183206 5.562407 0.000000 9 H 3.442449 3.718530 2.492448 0.000000 10 C 4.221251 1.080446 4.574178 2.639355 0.000000 11 C 3.673367 2.710243 5.301897 4.657326 2.942473 12 H 2.130621 4.930280 4.305180 5.012514 4.658855 13 H 1.088366 6.008487 2.457864 4.305855 5.307404 14 H 4.040499 3.734554 5.932060 5.612118 4.023442 15 S 5.250020 2.910454 5.828518 4.373966 2.909818 16 O 4.911120 3.213210 5.997865 4.987981 3.385667 17 O 6.437168 3.079942 6.784959 4.932416 3.269312 18 H 4.602316 2.097632 6.004268 4.928796 2.705175 19 H 4.882240 1.795948 4.768105 2.441439 1.080462 11 12 13 14 15 11 C 0.000000 12 H 2.633784 0.000000 13 H 4.570985 2.494498 0.000000 14 H 1.081065 2.431094 4.760443 0.000000 15 S 3.664259 5.301997 6.196199 4.417203 0.000000 16 O 2.855047 4.443771 5.785812 3.346924 1.411922 17 O 4.620621 6.558363 7.430981 5.432115 1.411470 18 H 1.080826 3.714597 5.561263 1.799439 3.373505 19 H 4.022778 5.615170 5.940634 5.103658 3.298226 16 17 18 19 16 O 0.000000 17 O 2.605919 0.000000 18 H 2.715619 4.054614 0.000000 19 H 4.112911 3.313710 3.727986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333038 0.6140878 0.5488066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6264928358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.115637688727E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063616 -0.000066116 -0.000143274 2 6 -0.000018524 0.000039305 -0.000001568 3 6 0.000221645 0.000102833 0.000216853 4 6 0.000379201 0.000072788 0.000266628 5 6 0.000364970 -0.000058979 0.000165674 6 6 0.000131230 -0.000106390 -0.000025012 7 1 0.000035222 0.000022507 0.000039871 8 1 -0.000026243 -0.000003850 -0.000024382 9 1 -0.000013792 0.000009444 -0.000005071 10 6 0.000295382 0.000201236 0.000401533 11 6 0.000576326 0.000129275 0.000436237 12 1 0.000044053 -0.000012323 0.000022155 13 1 0.000007504 -0.000016337 -0.000007922 14 1 0.000061249 0.000004062 0.000046478 15 16 -0.001138625 0.000057504 -0.000830900 16 8 -0.001000101 0.000147628 -0.000481935 17 8 0.000074833 -0.000560561 -0.000157128 18 1 0.000052104 0.000017774 0.000044585 19 1 0.000017182 0.000020200 0.000037176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138625 RMS 0.000295850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007533869 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.19177 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744031 -1.169659 -0.506124 2 6 0 1.622693 -1.550203 0.136347 3 6 0 0.718583 -0.578329 0.774751 4 6 0 1.077778 0.859199 0.656969 5 6 0 2.320314 1.187674 -0.061286 6 6 0 3.104055 0.239062 -0.609140 7 1 0 -1.056827 -0.353403 1.958406 8 1 0 3.416739 -1.891773 -0.967337 9 1 0 1.344236 -2.600338 0.222289 10 6 0 -0.382364 -1.003578 1.420195 11 6 0 0.310872 1.843804 1.156347 12 1 0 2.572685 2.246409 -0.132038 13 1 0 4.021261 0.484203 -1.141312 14 1 0 0.551458 2.892834 1.055019 15 16 0 -2.142301 -0.138007 -0.756190 16 8 0 -1.727383 1.210752 -0.788095 17 8 0 -3.233330 -0.831730 -0.190658 18 1 0 -0.620351 1.678309 1.679422 19 1 0 -0.655685 -2.045169 1.508127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468350 1.472927 0.000000 4 C 2.871489 2.524519 1.486398 0.000000 5 C 2.436070 2.832262 2.526513 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468482 1.346945 7 H 4.602901 3.454281 2.145626 2.778611 4.226010 8 H 1.089359 2.133867 3.469877 3.959413 3.392060 9 H 2.129989 1.089820 2.187505 3.496905 3.922012 10 C 3.675953 2.442809 1.345183 2.486858 3.781645 11 C 4.214858 3.778963 2.485674 1.344236 2.439466 12 H 3.440758 3.922853 3.498443 2.186694 1.090695 13 H 2.184042 3.394754 3.963326 3.469659 2.134139 14 H 4.873232 4.661769 3.486468 2.138020 2.698622 15 S 5.000308 4.118993 3.274496 3.655181 4.706937 16 O 5.073402 4.438522 3.409700 3.175017 4.112498 17 O 5.995211 4.919766 4.076008 4.707798 5.910812 18 H 4.920020 4.223224 2.775534 2.144759 3.452289 19 H 4.047443 2.705139 2.139643 3.487795 4.665930 6 7 8 9 10 6 C 0.000000 7 H 4.925063 0.000000 8 H 2.183239 5.562315 0.000000 9 H 3.442445 3.718592 2.492497 0.000000 10 C 4.221075 1.080416 4.574099 2.639275 0.000000 11 C 3.673420 2.709542 5.301978 4.657328 2.942410 12 H 2.130592 4.929739 4.305194 5.012543 4.658771 13 H 1.088379 6.008062 2.457840 4.305841 5.307233 14 H 4.040753 3.733730 5.932303 5.612208 4.023357 15 S 5.261944 2.931498 5.832941 4.379091 2.929717 16 O 4.931430 3.231020 6.009974 4.998013 3.404244 17 O 6.440821 3.095874 6.778668 4.924695 3.279083 18 H 4.602190 2.096711 6.004075 4.928454 2.704876 19 H 4.882231 1.796034 4.768237 2.441573 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.633975 0.000000 13 H 4.571076 2.494469 0.000000 14 H 1.081024 2.431528 4.760767 0.000000 15 S 3.688283 5.320347 6.206848 4.441037 0.000000 16 O 2.887230 4.471418 5.805131 3.379288 1.411497 17 O 4.640504 6.571772 7.434011 5.454238 1.411178 18 H 1.080820 3.714782 5.561204 1.799469 3.398167 19 H 4.022697 5.615172 5.940629 5.103565 3.312767 16 17 18 19 16 O 0.000000 17 O 2.607017 0.000000 18 H 2.744589 4.077395 0.000000 19 H 4.125796 3.317011 3.727584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240624 0.6108023 0.5466872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2830800535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.117054964313E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058459 -0.000061997 -0.000127563 2 6 -0.000018929 0.000037290 0.000000116 3 6 0.000205561 0.000095723 0.000200629 4 6 0.000353178 0.000067619 0.000246668 5 6 0.000338708 -0.000057069 0.000149705 6 6 0.000122612 -0.000100806 -0.000021080 7 1 0.000033367 0.000020692 0.000037398 8 1 -0.000024387 -0.000003417 -0.000021638 9 1 -0.000013063 0.000009225 -0.000004549 10 6 0.000272994 0.000188415 0.000368956 11 6 0.000538781 0.000118421 0.000402762 12 1 0.000040759 -0.000011843 0.000019808 13 1 0.000006997 -0.000015450 -0.000007024 14 1 0.000056984 0.000003558 0.000042267 15 16 -0.001062507 0.000053846 -0.000776288 16 8 -0.000945906 0.000140023 -0.000435795 17 8 0.000088418 -0.000519771 -0.000149745 18 1 0.000049362 0.000016465 0.000041605 19 1 0.000015531 0.000019076 0.000033767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062507 RMS 0.000276030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008066082 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.46100 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742698 -1.171221 -0.509069 2 6 0 1.622297 -1.549486 0.136305 3 6 0 0.723209 -0.576048 0.779516 4 6 0 1.086004 0.860757 0.662680 5 6 0 2.328080 1.186582 -0.057744 6 6 0 3.107154 0.236576 -0.609773 7 1 0 -1.048272 -0.347297 1.967785 8 1 0 3.411443 -1.894440 -0.974253 9 1 0 1.340662 -2.598891 0.220902 10 6 0 -0.375997 -0.999205 1.428984 11 6 0 0.323419 1.846661 1.165859 12 1 0 2.583987 2.244584 -0.126543 13 1 0 4.023879 0.479817 -1.143669 14 1 0 0.567259 2.895113 1.066761 15 16 0 -2.151207 -0.137267 -0.763232 16 8 0 -1.743967 1.213406 -0.795656 17 8 0 -3.232568 -0.841506 -0.192832 18 1 0 -0.607202 1.682767 1.690497 19 1 0 -0.651597 -2.040144 1.517279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468404 1.472976 0.000000 4 C 2.871684 2.524669 1.486499 0.000000 5 C 2.436153 2.832288 2.526555 1.472388 0.000000 6 C 1.457691 2.439560 2.876400 2.468560 1.346925 7 H 4.602728 3.454202 2.145333 2.778097 4.225554 8 H 1.089339 2.133864 3.469937 3.959587 3.392103 9 H 2.129977 1.089828 2.187508 3.497025 3.922046 10 C 3.675853 2.442745 1.345037 2.486791 3.781542 11 C 4.214962 3.779004 2.485681 1.344147 2.439585 12 H 3.440820 3.922869 3.498485 2.186733 1.090683 13 H 2.184049 3.394702 3.963321 3.469744 2.134124 14 H 4.873484 4.661900 3.486515 2.137985 2.698903 15 S 5.008390 4.128300 3.291636 3.675433 4.723802 16 O 5.089081 4.453521 3.430783 3.203099 4.138454 17 O 5.992705 4.917243 4.082168 4.720133 5.920489 18 H 4.919875 4.222989 2.775271 2.144541 3.452308 19 H 4.047512 2.705259 2.139618 3.487811 4.665933 6 7 8 9 10 6 C 0.000000 7 H 4.924660 0.000000 8 H 2.183269 5.562220 0.000000 9 H 3.442439 3.718640 2.492544 0.000000 10 C 4.220904 1.080391 4.574023 2.639200 0.000000 11 C 3.673476 2.708887 5.302057 4.657323 2.942341 12 H 2.130566 4.929235 4.305208 5.012566 4.658684 13 H 1.088391 6.007659 2.457819 4.305827 5.307067 14 H 4.040997 3.732961 5.932532 5.612282 4.023264 15 S 5.273867 2.952800 5.837402 4.384206 2.949597 16 O 4.951982 3.249060 6.022363 5.008187 3.422867 17 O 6.444236 3.111857 6.772161 4.916707 3.288640 18 H 4.602082 2.095850 6.003900 4.928132 2.704593 19 H 4.882214 1.796118 4.768359 2.441698 1.080419 11 12 13 14 15 11 C 0.000000 12 H 2.634163 0.000000 13 H 4.571169 2.494441 0.000000 14 H 1.080986 2.431945 4.761079 0.000000 15 S 3.712295 5.338600 6.217493 4.464780 0.000000 16 O 2.919356 4.499136 5.824716 3.411525 1.411103 17 O 4.660184 6.584881 7.436801 5.476091 1.410904 18 H 1.080815 3.714965 5.561160 1.799497 3.423048 19 H 4.022611 5.615162 5.940616 5.103463 3.327236 16 17 18 19 16 O 0.000000 17 O 2.608063 0.000000 18 H 2.773715 4.100174 0.000000 19 H 4.138663 3.320034 3.727203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149563 0.6075492 0.5445701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9434751321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.118376035579E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053942 -0.000058176 -0.000113787 2 6 -0.000018471 0.000035090 0.000002419 3 6 0.000191243 0.000088484 0.000186818 4 6 0.000328713 0.000062409 0.000228340 5 6 0.000313862 -0.000055232 0.000135094 6 6 0.000113774 -0.000095269 -0.000018391 7 1 0.000031716 0.000018934 0.000035203 8 1 -0.000022716 -0.000002998 -0.000019234 9 1 -0.000012257 0.000008940 -0.000003943 10 6 0.000253824 0.000175583 0.000341338 11 6 0.000502632 0.000108030 0.000371165 12 1 0.000037654 -0.000011363 0.000017688 13 1 0.000006400 -0.000014567 -0.000006335 14 1 0.000052897 0.000003091 0.000038368 15 16 -0.000993530 0.000052088 -0.000727819 16 8 -0.000893696 0.000132858 -0.000392967 17 8 0.000101067 -0.000481025 -0.000143517 18 1 0.000046605 0.000015184 0.000038603 19 1 0.000014227 0.000017938 0.000030958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993530 RMS 0.000257800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008689598 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.73024 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741382 -1.172797 -0.511895 2 6 0 1.621891 -1.548774 0.136327 3 6 0 0.727838 -0.573782 0.784285 4 6 0 1.094222 0.862275 0.668340 5 6 0 2.335789 1.185450 -0.054308 6 6 0 3.110240 0.234054 -0.610391 7 1 0 -1.039603 -0.341256 1.977336 8 1 0 3.406191 -1.897117 -0.980946 9 1 0 1.337078 -2.597434 0.219611 10 6 0 -0.369637 -0.994852 1.437747 11 6 0 0.335937 1.849475 1.175250 12 1 0 2.595185 2.242707 -0.121269 13 1 0 4.026481 0.475388 -1.146004 14 1 0 0.582963 2.897335 1.078198 15 16 0 -2.160110 -0.136481 -0.770349 16 8 0 -1.760741 1.216154 -0.802963 17 8 0 -3.231543 -0.851294 -0.195028 18 1 0 -0.593981 1.687201 1.701624 19 1 0 -0.647558 -2.035131 1.526322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871865 2.524803 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876380 2.468632 1.346907 7 H 4.602562 3.454123 2.145061 2.777619 4.225125 8 H 1.089321 2.133862 3.469990 3.959746 3.392144 9 H 2.129967 1.089836 2.187510 3.497132 3.922075 10 C 3.675759 2.442685 1.344903 2.486724 3.781439 11 C 4.215062 3.779039 2.485683 1.344067 2.439702 12 H 3.440877 3.922880 3.498518 2.186770 1.090671 13 H 2.184053 3.394651 3.963309 3.469822 2.134110 14 H 4.873720 4.662015 3.486550 2.137952 2.699171 15 S 5.016510 4.137652 3.308832 3.695676 4.740604 16 O 5.104989 4.468701 3.451993 3.231219 4.164491 17 O 5.989958 4.914478 4.088125 4.732226 5.929867 18 H 4.919745 4.222768 2.775024 2.144343 3.452333 19 H 4.047574 2.705370 2.139596 3.487821 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.924278 0.000000 8 H 2.183297 5.562124 0.000000 9 H 3.442432 3.718677 2.492591 0.000000 10 C 4.220738 1.080370 4.573952 2.639129 0.000000 11 C 3.673534 2.708276 5.302131 4.657310 2.942268 12 H 2.130542 4.928762 4.305220 5.012585 4.658594 13 H 1.088402 6.007276 2.457801 4.305814 5.306904 14 H 4.041229 3.732244 5.932745 5.612340 4.023164 15 S 5.285780 2.974431 5.841908 4.389378 2.969559 16 O 4.972732 3.267357 6.035008 5.018525 3.441584 17 O 6.447381 3.127923 6.765421 4.908486 3.298040 18 H 4.601989 2.095049 6.003739 4.927824 2.704324 19 H 4.882191 1.796198 4.768471 2.441815 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.634349 0.000000 13 H 4.571263 2.494415 0.000000 14 H 1.080949 2.432345 4.761378 0.000000 15 S 3.736259 5.356741 6.228114 4.488387 0.000000 16 O 2.951353 4.526877 5.844514 3.443557 1.410737 17 O 4.679608 6.597655 7.439311 5.497616 1.410646 18 H 1.080810 3.715146 5.561128 1.799523 3.448076 19 H 4.022521 5.615144 5.940595 5.103354 3.341764 16 17 18 19 16 O 0.000000 17 O 2.609058 0.000000 18 H 2.802886 4.122860 0.000000 19 H 4.151578 3.322875 3.726842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059647 0.6043287 0.5424575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6076210218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.119607963327E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049974 -0.000054645 -0.000101707 2 6 -0.000017328 0.000032725 0.000005154 3 6 0.000178488 0.000081161 0.000175079 4 6 0.000305712 0.000057158 0.000211387 5 6 0.000290422 -0.000053486 0.000121754 6 6 0.000104893 -0.000089821 -0.000016647 7 1 0.000030255 0.000017233 0.000033266 8 1 -0.000021214 -0.000002591 -0.000017120 9 1 -0.000011402 0.000008600 -0.000003284 10 6 0.000237585 0.000162806 0.000318093 11 6 0.000467706 0.000098169 0.000341063 12 1 0.000034731 -0.000010889 0.000015776 13 1 0.000005748 -0.000013695 -0.000005805 14 1 0.000048971 0.000002676 0.000034728 15 16 -0.000931043 0.000051902 -0.000684624 16 8 -0.000843480 0.000126194 -0.000352936 17 8 0.000112873 -0.000444229 -0.000138448 18 1 0.000043825 0.000013950 0.000035597 19 1 0.000013233 0.000016783 0.000028672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931043 RMS 0.000241006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009412128 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.99947 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740078 -1.174386 -0.514611 2 6 0 1.621494 -1.548077 0.136432 3 6 0 0.732485 -0.571548 0.789088 4 6 0 1.102421 0.863743 0.673947 5 6 0 2.343427 1.184277 -0.050978 6 6 0 3.113295 0.231502 -0.611011 7 1 0 -1.030793 -0.335305 1.987104 8 1 0 3.400977 -1.899799 -0.987442 9 1 0 1.333517 -2.595982 0.218450 10 6 0 -0.363245 -0.990543 1.446545 11 6 0 0.348392 1.852236 1.184485 12 1 0 2.606260 2.240781 -0.116212 13 1 0 4.029039 0.470929 -1.148349 14 1 0 0.598520 2.899495 1.089292 15 16 0 -2.169021 -0.135628 -0.777567 16 8 0 -1.777684 1.219002 -0.809989 17 8 0 -3.230242 -0.861084 -0.197259 18 1 0 -0.580745 1.691590 1.712728 19 1 0 -0.643504 -2.030158 1.535349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872031 2.524923 1.486665 0.000000 5 C 2.436305 2.832326 2.526612 1.472534 0.000000 6 C 1.457773 2.439476 2.876356 2.468697 1.346891 7 H 4.602402 3.454045 2.144808 2.777175 4.224722 8 H 1.089303 2.133861 3.470037 3.959891 3.392183 9 H 2.129959 1.089845 2.187510 3.497225 3.922100 10 C 3.675670 2.442628 1.344780 2.486657 3.781335 11 C 4.215156 3.779066 2.485679 1.343997 2.439817 12 H 3.440929 3.922887 3.498542 2.186805 1.090659 13 H 2.184057 3.394602 3.963293 3.469894 2.134099 14 H 4.873939 4.662115 3.486575 2.137922 2.699424 15 S 5.024681 4.147096 3.326135 3.715907 4.757338 16 O 5.121106 4.484066 3.473336 3.259337 4.190568 17 O 5.986952 4.911481 4.093888 4.744048 5.938913 18 H 4.919626 4.222559 2.774793 2.144164 3.452362 19 H 4.047630 2.705473 2.139578 3.487826 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.923915 0.000000 8 H 2.183324 5.562028 0.000000 9 H 3.442423 3.718704 2.492636 0.000000 10 C 4.220577 1.080352 4.573884 2.639063 0.000000 11 C 3.673593 2.707708 5.302199 4.657289 2.942192 12 H 2.130520 4.928318 4.305231 5.012599 4.658501 13 H 1.088414 6.006911 2.457784 4.305800 5.306745 14 H 4.041450 3.731575 5.932943 5.612384 4.023060 15 S 5.297678 2.996472 5.846471 4.394675 2.989713 16 O 4.993639 3.285947 6.047887 5.029052 3.460444 17 O 6.450225 3.144116 6.758431 4.900059 3.307344 18 H 4.601907 2.094309 6.003590 4.927528 2.704070 19 H 4.882162 1.796274 4.768574 2.441924 1.080384 11 12 13 14 15 11 C 0.000000 12 H 2.634531 0.000000 13 H 4.571356 2.494390 0.000000 14 H 1.080914 2.432729 4.761663 0.000000 15 S 3.760135 5.374758 6.238697 4.511808 0.000000 16 O 2.983138 4.554594 5.864481 3.475294 1.410396 17 O 4.698717 6.610060 7.441505 5.518748 1.410402 18 H 1.080806 3.715324 5.561104 1.799547 3.473171 19 H 4.022430 5.615117 5.940566 5.103240 3.356490 16 17 18 19 16 O 0.000000 17 O 2.610004 0.000000 18 H 2.831978 4.145362 0.000000 19 H 4.164614 3.325639 3.726500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970683 0.6011408 0.5403514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2754506754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000486 0.000121 0.000392 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) = -0.120757202682E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046460 -0.000051401 -0.000091082 2 6 -0.000015669 0.000030235 0.000008135 3 6 0.000167117 0.000073783 0.000165123 4 6 0.000284079 0.000051885 0.000195570 5 6 0.000268365 -0.000051841 0.000109580 6 6 0.000096154 -0.000084517 -0.000015558 7 1 0.000028989 0.000015591 0.000031583 8 1 -0.000019865 -0.000002198 -0.000015262 9 1 -0.000010525 0.000008211 -0.000002609 10 6 0.000224006 0.000150166 0.000298678 11 6 0.000433929 0.000088899 0.000312250 12 1 0.000031991 -0.000010425 0.000014057 13 1 0.000005068 -0.000012842 -0.000005390 14 1 0.000045187 0.000002323 0.000031293 15 16 -0.000874484 0.000052968 -0.000645939 16 8 -0.000795350 0.000120076 -0.000315372 17 8 0.000123923 -0.000409297 -0.000134524 18 1 0.000041034 0.000012772 0.000032621 19 1 0.000012513 0.000015613 0.000026845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874484 RMS 0.000225532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010246593 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.26871 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738786 -1.175990 -0.517228 2 6 0 1.621120 -1.547406 0.136636 3 6 0 0.737165 -0.569362 0.793951 4 6 0 1.110585 0.865152 0.679497 5 6 0 2.350980 1.183062 -0.047757 6 6 0 3.116305 0.228921 -0.611647 7 1 0 -1.021805 -0.329472 1.997142 8 1 0 3.395797 -1.902482 -0.993764 9 1 0 1.330010 -2.594547 0.217447 10 6 0 -0.356777 -0.986305 1.455444 11 6 0 0.360739 1.854932 1.193526 12 1 0 2.617192 2.238805 -0.111371 13 1 0 4.031533 0.466448 -1.150725 14 1 0 0.613873 2.901582 1.099995 15 16 0 -2.177952 -0.134687 -0.784907 16 8 0 -1.794775 1.221958 -0.816705 17 8 0 -3.228650 -0.870868 -0.199539 18 1 0 -0.567555 1.695916 1.723728 19 1 0 -0.639368 -2.025255 1.544454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872185 2.525031 1.486732 0.000000 5 C 2.436374 2.832340 2.526630 1.472598 0.000000 6 C 1.457810 2.439435 2.876329 2.468755 1.346877 7 H 4.602249 3.453969 2.144573 2.776761 4.224340 8 H 1.089285 2.133860 3.470080 3.960024 3.392219 9 H 2.129953 1.089853 2.187508 3.497306 3.922122 10 C 3.675585 2.442574 1.344665 2.486592 3.781232 11 C 4.215242 3.779084 2.485670 1.343934 2.439928 12 H 3.440978 3.922890 3.498559 2.186838 1.090647 13 H 2.184059 3.394554 3.963272 3.469959 2.134088 14 H 4.874142 4.662200 3.486592 2.137894 2.699664 15 S 5.032919 4.156677 3.343597 3.736125 4.774000 16 O 5.137413 4.499620 3.494819 3.287408 4.216643 17 O 5.983671 4.908257 4.099465 4.755569 5.947599 18 H 4.919514 4.222357 2.774575 2.144001 3.452394 19 H 4.047679 2.705568 2.139561 3.487827 4.665899 6 7 8 9 10 6 C 0.000000 7 H 4.923569 0.000000 8 H 2.183348 5.561932 0.000000 9 H 3.442414 3.718725 2.492681 0.000000 10 C 4.220419 1.080337 4.573818 2.639001 0.000000 11 C 3.673649 2.707184 5.302260 4.657260 2.942118 12 H 2.130499 4.927897 4.305242 5.012609 4.658405 13 H 1.088424 6.006561 2.457768 4.305788 5.306588 14 H 4.041658 3.730955 5.933124 5.612413 4.022956 15 S 5.309556 3.019009 5.851102 4.400161 3.010167 16 O 5.014666 3.304868 6.060982 5.039787 3.479501 17 O 6.452738 3.160488 6.751172 4.891454 3.316618 18 H 4.601834 2.093632 6.003448 4.927241 2.703833 19 H 4.882126 1.796347 4.768666 2.442026 1.080369 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571446 2.494367 0.000000 14 H 1.080881 2.433098 4.761934 0.000000 15 S 3.783878 5.392636 6.249231 4.534983 0.000000 16 O 3.014619 4.582241 5.884575 3.506632 1.410078 17 O 4.717450 6.622063 7.443348 5.539419 1.410172 18 H 1.080801 3.715499 5.561086 1.799569 3.498248 19 H 4.022339 5.615082 5.940529 5.103125 3.371559 16 17 18 19 16 O 0.000000 17 O 2.610903 0.000000 18 H 2.860858 4.167585 0.000000 19 H 4.177849 3.328438 3.726179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882490 0.5979857 0.5382536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9468981935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.121829802268E-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=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043319 -0.000048440 -0.000081717 2 6 -0.000013642 0.000027650 0.000011211 3 6 0.000156948 0.000066388 0.000156695 4 6 0.000263766 0.000046626 0.000180749 5 6 0.000247676 -0.000050295 0.000098491 6 6 0.000087702 -0.000079414 -0.000014920 7 1 0.000027911 0.000014009 0.000030136 8 1 -0.000018652 -0.000001820 -0.000013622 9 1 -0.000009645 0.000007784 -0.000001938 10 6 0.000212852 0.000137752 0.000282602 11 6 0.000401283 0.000080257 0.000284587 12 1 0.000029426 -0.000009971 0.000012511 13 1 0.000004391 -0.000012015 -0.000005051 14 1 0.000041548 0.000002037 0.000028046 15 16 -0.000823375 0.000055027 -0.000611088 16 8 -0.000749439 0.000114520 -0.000280099 17 8 0.000134289 -0.000376186 -0.000131712 18 1 0.000038244 0.000011660 0.000029707 19 1 0.000012035 0.000014431 0.000025411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823375 RMS 0.000211295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011202085 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.53794 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737504 -1.177609 -0.519752 2 6 0 1.620786 -1.546772 0.136954 3 6 0 0.741892 -0.567241 0.798898 4 6 0 1.118700 0.866490 0.684984 5 6 0 2.358433 1.181802 -0.044646 6 6 0 3.119256 0.226315 -0.612308 7 1 0 -1.012600 -0.323785 2.007507 8 1 0 3.390645 -1.905163 -0.999933 9 1 0 1.326583 -2.593143 0.216623 10 6 0 -0.350187 -0.982166 1.464509 11 6 0 0.372936 1.857551 1.202325 12 1 0 2.627962 2.236782 -0.106740 13 1 0 4.033942 0.461955 -1.153150 14 1 0 0.628963 2.903593 1.110250 15 16 0 -2.186914 -0.133635 -0.792388 16 8 0 -1.811993 1.225031 -0.823082 17 8 0 -3.226754 -0.880636 -0.201885 18 1 0 -0.554475 1.700162 1.734545 19 1 0 -0.635081 -2.020453 1.553732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872326 2.525126 1.486791 0.000000 5 C 2.436440 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439394 2.876298 2.468808 1.346865 7 H 4.602101 3.453894 2.144353 2.776376 4.223978 8 H 1.089267 2.133860 3.470118 3.960144 3.392254 9 H 2.129949 1.089860 2.187506 3.497376 3.922140 10 C 3.675503 2.442523 1.344558 2.486527 3.781128 11 C 4.215320 3.779095 2.485658 1.343878 2.440035 12 H 3.441024 3.922890 3.498569 2.186869 1.090635 13 H 2.184060 3.394507 3.963247 3.470017 2.134078 14 H 4.874327 4.662270 3.486600 2.137868 2.699892 15 S 5.041241 4.166439 3.361266 3.756323 4.790582 16 O 5.153893 4.515366 3.516445 3.315385 4.242674 17 O 5.980101 4.904814 4.104867 4.766755 5.955895 18 H 4.919405 4.222160 2.774369 2.143852 3.452427 19 H 4.047721 2.705655 2.139545 3.487824 4.665873 6 7 8 9 10 6 C 0.000000 7 H 4.923238 0.000000 8 H 2.183370 5.561836 0.000000 9 H 3.442404 3.718739 2.492725 0.000000 10 C 4.220264 1.080325 4.573754 2.638944 0.000000 11 C 3.673703 2.706705 5.302313 4.657223 2.942046 12 H 2.130480 4.927498 4.305251 5.012616 4.658306 13 H 1.088433 6.006224 2.457754 4.305775 5.306431 14 H 4.041854 3.730384 5.933287 5.612428 4.022854 15 S 5.321413 3.042135 5.855814 4.405899 3.031033 16 O 5.035779 3.324169 6.074276 5.050752 3.498810 17 O 6.454892 3.177102 6.743628 4.882695 3.325931 18 H 4.601765 2.093024 6.003309 4.926960 2.703615 19 H 4.882084 1.796418 4.768749 2.442121 1.080355 11 12 13 14 15 11 C 0.000000 12 H 2.634883 0.000000 13 H 4.571533 2.494346 0.000000 14 H 1.080848 2.433454 4.762190 0.000000 15 S 3.807431 5.410362 6.259707 4.557844 0.000000 16 O 3.045697 4.609770 5.904760 3.537458 1.409780 17 O 4.735741 6.633630 7.444808 5.559553 1.409954 18 H 1.080796 3.715669 5.561071 1.799587 3.523217 19 H 4.022251 5.615039 5.940483 5.103010 3.387116 16 17 18 19 16 O 0.000000 17 O 2.611756 0.000000 18 H 2.889387 4.189434 0.000000 19 H 4.191365 3.331388 3.725879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794911 0.5948638 0.5361660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6219133275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831552540E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040489 -0.000045768 -0.000073430 2 6 -0.000011365 0.000025002 0.000014252 3 6 0.000147823 0.000059030 0.000149586 4 6 0.000244715 0.000041413 0.000166793 5 6 0.000228336 -0.000048847 0.000088401 6 6 0.000079665 -0.000074553 -0.000014550 7 1 0.000027013 0.000012490 0.000028893 8 1 -0.000017558 -0.000001462 -0.000012171 9 1 -0.000008781 0.000007331 -0.000001294 10 6 0.000203896 0.000125654 0.000269403 11 6 0.000369819 0.000072272 0.000258065 12 1 0.000027036 -0.000009529 0.000011129 13 1 0.000003741 -0.000011222 -0.000004760 14 1 0.000038054 0.000001821 0.000024970 15 16 -0.000777272 0.000057846 -0.000579475 16 8 -0.000705915 0.000109513 -0.000247057 17 8 0.000144035 -0.000344859 -0.000129964 18 1 0.000035479 0.000010621 0.000026887 19 1 0.000011767 0.000013247 0.000024321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777272 RMS 0.000198233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012291256 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.80716 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736232 -1.179246 -0.522190 2 6 0 1.620506 -1.546184 0.137398 3 6 0 0.746680 -0.565202 0.803951 4 6 0 1.126747 0.867750 0.690396 5 6 0 2.365772 1.180496 -0.041645 6 6 0 3.122138 0.223688 -0.613001 7 1 0 -1.003137 -0.318276 2.018257 8 1 0 3.385522 -1.907837 -1.005967 9 1 0 1.323262 -2.591784 0.215998 10 6 0 -0.343429 -0.978154 1.473805 11 6 0 0.384932 1.860083 1.210835 12 1 0 2.638549 2.234711 -0.102318 13 1 0 4.036255 0.457461 -1.155630 14 1 0 0.643720 2.905521 1.119994 15 16 0 -2.195918 -0.132450 -0.800026 16 8 0 -1.829317 1.228232 -0.829089 17 8 0 -3.224539 -0.890377 -0.204315 18 1 0 -0.541573 1.704312 1.745096 19 1 0 -0.630570 -2.015788 1.563276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473156 0.000000 4 C 2.872455 2.525209 1.486842 0.000000 5 C 2.436503 2.832360 2.526649 1.472711 0.000000 6 C 1.457873 2.439353 2.876265 2.468855 1.346855 7 H 4.601957 3.453822 2.144147 2.776018 4.223631 8 H 1.089249 2.133860 3.470153 3.960252 3.392286 9 H 2.129946 1.089868 2.187503 3.497435 3.922156 10 C 3.675424 2.442474 1.344459 2.486465 3.781022 11 C 4.215389 3.779096 2.485644 1.343827 2.440138 12 H 3.441066 3.922887 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963219 3.470070 2.134070 14 H 4.874494 4.662326 3.486603 2.137844 2.700107 15 S 5.049661 4.176422 3.379187 3.776488 4.807077 16 O 5.170530 4.531309 3.538219 3.343216 4.268621 17 O 5.976226 4.901154 4.110100 4.777574 5.963771 18 H 4.919298 4.221966 2.774175 2.143716 3.452460 19 H 4.047755 2.705734 2.139530 3.487818 4.665841 6 7 8 9 10 6 C 0.000000 7 H 4.922919 0.000000 8 H 2.183390 5.561740 0.000000 9 H 3.442394 3.718751 2.492769 0.000000 10 C 4.220111 1.080315 4.573692 2.638890 0.000000 11 C 3.673753 2.706273 5.302355 4.657176 2.941981 12 H 2.130462 4.927114 4.305259 5.012620 4.658203 13 H 1.088442 6.005897 2.457741 4.305763 5.306275 14 H 4.042035 3.729863 5.933431 5.612428 4.022757 15 S 5.333248 3.065938 5.860621 4.411945 3.052415 16 O 5.056947 3.343896 6.087755 5.061965 3.518426 17 O 6.456662 3.194019 6.735784 4.873802 3.335354 18 H 4.601700 2.092492 6.003169 4.926682 2.703421 19 H 4.882033 1.796485 4.768821 2.442210 1.080342 11 12 13 14 15 11 C 0.000000 12 H 2.635053 0.000000 13 H 4.571615 2.494327 0.000000 14 H 1.080816 2.433798 4.762431 0.000000 15 S 3.830736 5.427920 6.270122 4.580315 0.000000 16 O 3.076268 4.637135 5.925003 3.567651 1.409502 17 O 4.753521 6.644726 7.445858 5.579074 1.409747 18 H 1.080791 3.715835 5.561057 1.799603 3.547985 19 H 4.022168 5.614987 5.940426 5.102900 3.403303 16 17 18 19 16 O 0.000000 17 O 2.612565 0.000000 18 H 2.917425 4.210811 0.000000 19 H 4.205243 3.334607 3.725604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707815 0.5917759 0.5340902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3004764975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000482 0.000104 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) = -0.123768079002E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037911 -0.000043370 -0.000066076 2 6 -0.000008960 0.000022331 0.000017183 3 6 0.000139607 0.000051762 0.000143603 4 6 0.000226904 0.000036276 0.000153659 5 6 0.000210332 -0.000047488 0.000079250 6 6 0.000072136 -0.000069987 -0.000014326 7 1 0.000026293 0.000011037 0.000027835 8 1 -0.000016573 -0.000001124 -0.000010891 9 1 -0.000007948 0.000006860 -0.000000687 10 6 0.000196898 0.000113974 0.000258640 11 6 0.000339612 0.000064957 0.000232714 12 1 0.000024815 -0.000009097 0.000009889 13 1 0.000003131 -0.000010470 -0.000004506 14 1 0.000034715 0.000001670 0.000022063 15 16 -0.000735746 0.000061234 -0.000550571 16 8 -0.000664939 0.000105009 -0.000216260 17 8 0.000153201 -0.000315302 -0.000129210 18 1 0.000032757 0.000009660 0.000024182 19 1 0.000011675 0.000012068 0.000023507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735746 RMS 0.000186295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013515994 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.07639 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.734971 -1.180902 -0.524546 2 6 0 1.620292 -1.545655 0.137977 3 6 0 0.751542 -0.563263 0.809131 4 6 0 1.134706 0.868921 0.695721 5 6 0 2.372983 1.179142 -0.038758 6 6 0 3.124942 0.221041 -0.613729 7 1 0 -0.993373 -0.312976 2.029449 8 1 0 3.380427 -1.910503 -1.011880 9 1 0 1.320070 -2.590486 0.215584 10 6 0 -0.336460 -0.974299 1.483390 11 6 0 0.396676 1.862519 1.219003 12 1 0 2.648933 2.232593 -0.098103 13 1 0 4.038462 0.452973 -1.158169 14 1 0 0.658077 2.907361 1.129161 15 16 0 -2.204969 -0.131112 -0.807832 16 8 0 -1.846727 1.231571 -0.834697 17 8 0 -3.221993 -0.900082 -0.206848 18 1 0 -0.528914 1.708351 1.755298 19 1 0 -0.625767 -2.011291 1.573174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872572 2.525282 1.486885 0.000000 5 C 2.436562 2.832366 2.526651 1.472761 0.000000 6 C 1.457901 2.439313 2.876229 2.468896 1.346845 7 H 4.601818 3.453752 2.143956 2.775686 4.223298 8 H 1.089231 2.133860 3.470183 3.960348 3.392317 9 H 2.129944 1.089875 2.187500 3.497483 3.922169 10 C 3.675347 2.442429 1.344367 2.486405 3.780915 11 C 4.215447 3.779087 2.485627 1.343782 2.440236 12 H 3.441105 3.922881 3.498568 2.186925 1.090610 13 H 2.184059 3.394415 3.963186 3.470117 2.134062 14 H 4.874642 4.662366 3.486601 2.137822 2.700311 15 S 5.058194 4.186659 3.397394 3.796600 4.823472 16 O 5.187309 4.547450 3.560141 3.370852 4.294441 17 O 5.972036 4.897284 4.115172 4.787988 5.971196 18 H 4.919189 4.221773 2.773992 2.143590 3.452493 19 H 4.047781 2.705806 2.139515 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 4.922609 0.000000 8 H 2.183409 5.561645 0.000000 9 H 3.442384 3.718760 2.492813 0.000000 10 C 4.219958 1.080307 4.573630 2.638841 0.000000 11 C 3.673798 2.705890 5.302386 4.657119 2.941925 12 H 2.130445 4.926742 4.305266 5.012621 4.658094 13 H 1.088450 6.005576 2.457728 4.305751 5.306116 14 H 4.042203 3.729393 5.933553 5.612413 4.022668 15 S 5.345058 3.090503 5.865537 4.418349 3.074409 16 O 5.078139 3.364101 6.101406 5.073442 3.538403 17 O 6.458023 3.211303 6.727628 4.864797 3.344954 18 H 4.601635 2.092043 6.003026 4.926405 2.703254 19 H 4.881974 1.796550 4.768884 2.442294 1.080330 11 12 13 14 15 11 C 0.000000 12 H 2.635219 0.000000 13 H 4.571691 2.494309 0.000000 14 H 1.080785 2.434131 4.762657 0.000000 15 S 3.853723 5.445290 6.280471 4.602314 0.000000 16 O 3.106226 4.664287 5.945275 3.597090 1.409242 17 O 4.770721 6.655317 7.446474 5.597900 1.409551 18 H 1.080786 3.715997 5.561041 1.799616 3.572453 19 H 4.022092 5.614924 5.940358 5.102797 3.420255 16 17 18 19 16 O 0.000000 17 O 2.613330 0.000000 18 H 2.944830 4.231620 0.000000 19 H 4.219566 3.338211 3.725357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621103 0.5887232 0.5320283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9826132658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000479 0.000096 0.000390 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) = -0.124644876822E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035559 -0.000041252 -0.000059540 2 6 -0.000006507 0.000019670 0.000019936 3 6 0.000132140 0.000044651 0.000138594 4 6 0.000210294 0.000031268 0.000141301 5 6 0.000193640 -0.000046212 0.000070983 6 6 0.000065175 -0.000065741 -0.000014171 7 1 0.000025734 0.000009655 0.000026924 8 1 -0.000015681 -0.000000814 -0.000009751 9 1 -0.000007153 0.000006380 -0.000000127 10 6 0.000191622 0.000102813 0.000249872 11 6 0.000310773 0.000058298 0.000208603 12 1 0.000022762 -0.000008677 0.000008786 13 1 0.000002574 -0.000009762 -0.000004271 14 1 0.000031538 0.000001578 0.000019322 15 16 -0.000698364 0.000065011 -0.000523903 16 8 -0.000626651 0.000100937 -0.000187754 17 8 0.000161823 -0.000287487 -0.000129350 18 1 0.000030105 0.000008777 0.000021622 19 1 0.000011736 0.000010908 0.000022926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698364 RMS 0.000175432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014882051 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.34561 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733723 -1.182580 -0.526823 2 6 0 1.620156 -1.545195 0.138698 3 6 0 0.756487 -0.561441 0.814453 4 6 0 1.142557 0.869994 0.700945 5 6 0 2.380049 1.177738 -0.035987 6 6 0 3.127661 0.218377 -0.614494 7 1 0 -0.983270 -0.307916 2.041134 8 1 0 3.375362 -1.913156 -1.017683 9 1 0 1.317027 -2.589262 0.215390 10 6 0 -0.329238 -0.970628 1.493316 11 6 0 0.408118 1.864849 1.226778 12 1 0 2.659092 2.230430 -0.094093 13 1 0 4.040555 0.448499 -1.160763 14 1 0 0.671962 2.909110 1.137687 15 16 0 -2.214073 -0.129600 -0.815809 16 8 0 -1.864202 1.235057 -0.839882 17 8 0 -3.219103 -0.909736 -0.209501 18 1 0 -0.516566 1.712264 1.765076 19 1 0 -0.620606 -2.006995 1.583505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872678 2.525343 1.486923 0.000000 5 C 2.436618 2.832370 2.526647 1.472807 0.000000 6 C 1.457927 2.439274 2.876190 2.468932 1.346837 7 H 4.601682 3.453686 2.143776 2.775377 4.222974 8 H 1.089213 2.133861 3.470210 3.960432 3.392345 9 H 2.129944 1.089882 2.187496 3.497521 3.922180 10 C 3.675271 2.442387 1.344280 2.486347 3.780804 11 C 4.215492 3.779068 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498557 2.186950 1.090597 13 H 2.184058 3.394370 3.963149 3.470159 2.134055 14 H 4.874769 4.662390 3.486595 2.137802 2.700504 15 S 5.066849 4.197178 3.415913 3.816634 4.839753 16 O 5.204219 4.563789 3.582211 3.398238 4.320093 17 O 5.967519 4.893208 4.120086 4.797962 5.978141 18 H 4.919075 4.221578 2.773821 2.143474 3.452524 19 H 4.047798 2.705871 2.139499 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 4.922306 0.000000 8 H 2.183426 5.561549 0.000000 9 H 3.442374 3.718769 2.492856 0.000000 10 C 4.219804 1.080300 4.573570 2.638799 0.000000 11 C 3.673836 2.705558 5.302402 4.657051 2.941881 12 H 2.130430 4.926377 4.305272 5.012619 4.657977 13 H 1.088458 6.005258 2.457716 4.305740 5.305954 14 H 4.042356 3.728976 5.933653 5.612382 4.022590 15 S 5.356840 3.115894 5.870571 4.425151 3.097093 16 O 5.099328 3.384828 6.115218 5.085197 3.558787 17 O 6.458954 3.229009 6.719150 4.855699 3.354790 18 H 4.601569 2.091686 6.002876 4.926125 2.703119 19 H 4.881904 1.796613 4.768936 2.442374 1.080318 11 12 13 14 15 11 C 0.000000 12 H 2.635381 0.000000 13 H 4.571760 2.494293 0.000000 14 H 1.080755 2.434456 4.762866 0.000000 15 S 3.876321 5.462449 6.290752 4.623753 0.000000 16 O 3.135468 4.691179 5.965550 3.625653 1.408998 17 O 4.787270 6.665369 7.446633 5.615950 1.409364 18 H 1.080780 3.716155 5.561023 1.799626 3.596520 19 H 4.022028 5.614849 5.940276 5.102703 3.438088 16 17 18 19 16 O 0.000000 17 O 2.614053 0.000000 18 H 2.971474 4.251770 0.000000 19 H 4.234411 3.342310 3.725142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534715 0.5857077 0.5299825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6684057366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.125467289043E-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033403 -0.000039392 -0.000053697 2 6 -0.000004086 0.000017055 0.000022475 3 6 0.000125298 0.000037752 0.000134405 4 6 0.000194860 0.000026429 0.000129739 5 6 0.000178218 -0.000045009 0.000063517 6 6 0.000058821 -0.000061842 -0.000014012 7 1 0.000025317 0.000008351 0.000026130 8 1 -0.000014873 -0.000000531 -0.000008741 9 1 -0.000006409 0.000005902 0.000000378 10 6 0.000187805 0.000092266 0.000242650 11 6 0.000283402 0.000052277 0.000185793 12 1 0.000020868 -0.000008266 0.000007803 13 1 0.000002076 -0.000009105 -0.000004051 14 1 0.000028538 0.000001525 0.000016756 15 16 -0.000664587 0.000068994 -0.000499004 16 8 -0.000591176 0.000097242 -0.000161591 17 8 0.000169876 -0.000261407 -0.000130289 18 1 0.000027541 0.000007973 0.000019219 19 1 0.000011911 0.000009787 0.000022519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664587 RMS 0.000165578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016385838 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.61483 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732492 -1.184280 -0.529022 2 6 0 1.620106 -1.544814 0.139566 3 6 0 0.761523 -0.559750 0.819925 4 6 0 1.150280 0.870962 0.706054 5 6 0 2.386958 1.176284 -0.033332 6 6 0 3.130290 0.215697 -0.615293 7 1 0 -0.972795 -0.303123 2.053352 8 1 0 3.370331 -1.915795 -1.023383 9 1 0 1.314147 -2.588123 0.215420 10 6 0 -0.321731 -0.967165 1.503624 11 6 0 0.419206 1.867066 1.234112 12 1 0 2.669008 2.228223 -0.090287 13 1 0 4.042531 0.444048 -1.163405 14 1 0 0.685307 2.910765 1.145512 15 16 0 -2.223226 -0.127899 -0.823951 16 8 0 -1.881724 1.238697 -0.844625 17 8 0 -3.215860 -0.919329 -0.212296 18 1 0 -0.504590 1.716039 1.774358 19 1 0 -0.615032 -2.002931 1.594331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468686 1.473229 0.000000 4 C 2.872773 2.525395 1.486954 0.000000 5 C 2.436671 2.832371 2.526638 1.472849 0.000000 6 C 1.457952 2.439235 2.876148 2.468962 1.346829 7 H 4.601547 3.453623 2.143609 2.775091 4.222657 8 H 1.089195 2.133862 3.470234 3.960504 3.392370 9 H 2.129946 1.089889 2.187491 3.497548 3.922188 10 C 3.675196 2.442348 1.344199 2.486291 3.780688 11 C 4.215524 3.779037 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498539 2.186974 1.090584 13 H 2.184055 3.394326 3.963108 3.470195 2.134048 14 H 4.874876 4.662398 3.486587 2.137784 2.700687 15 S 5.075634 4.207994 3.434756 3.836558 4.855899 16 O 5.221246 4.580326 3.604427 3.425329 4.345542 17 O 5.962668 4.888928 4.124846 4.807462 5.984579 18 H 4.918954 4.221379 2.773662 2.143367 3.452554 19 H 4.047806 2.705930 2.139482 3.487782 4.665687 6 7 8 9 10 6 C 0.000000 7 H 4.922007 0.000000 8 H 2.183441 5.561453 0.000000 9 H 3.442364 3.718780 2.492900 0.000000 10 C 4.219648 1.080295 4.573509 2.638763 0.000000 11 C 3.673867 2.705280 5.302402 4.656969 2.941851 12 H 2.130416 4.926015 4.305277 5.012614 4.657851 13 H 1.088464 6.004939 2.457705 4.305729 5.305785 14 H 4.042495 3.728612 5.933729 5.612333 4.022525 15 S 5.368587 3.142157 5.875732 4.432381 3.120521 16 O 5.120489 3.406117 6.129181 5.097239 3.579620 17 O 6.459437 3.247185 6.710345 4.846523 3.364915 18 H 4.601501 2.091427 6.002715 4.925840 2.703020 19 H 4.881823 1.796675 4.768977 2.442453 1.080308 11 12 13 14 15 11 C 0.000000 12 H 2.635541 0.000000 13 H 4.571822 2.494280 0.000000 14 H 1.080726 2.434775 4.763060 0.000000 15 S 3.898455 5.479372 6.300957 4.644547 0.000000 16 O 3.163901 4.717769 5.985808 3.653232 1.408771 17 O 4.803103 6.674852 7.446318 5.633149 1.409187 18 H 1.080775 3.716310 5.561001 1.799632 3.620086 19 H 4.021975 5.614760 5.940178 5.102620 3.456895 16 17 18 19 16 O 0.000000 17 O 2.614735 0.000000 18 H 2.997236 4.271176 0.000000 19 H 4.249843 3.346999 3.724962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448637 0.5827317 0.5279552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3579914952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.126240433712E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031433 -0.000037778 -0.000048467 2 6 -0.000001767 0.000014518 0.000024783 3 6 0.000118946 0.000031138 0.000130893 4 6 0.000180529 0.000021815 0.000118939 5 6 0.000164045 -0.000043866 0.000056825 6 6 0.000053072 -0.000058306 -0.000013832 7 1 0.000025022 0.000007124 0.000025393 8 1 -0.000014138 -0.000000282 -0.000007841 9 1 -0.000005716 0.000005431 0.000000832 10 6 0.000185140 0.000082439 0.000236546 11 6 0.000257610 0.000046853 0.000164374 12 1 0.000019134 -0.000007866 0.000006932 13 1 0.000001642 -0.000008499 -0.000003839 14 1 0.000025717 0.000001503 0.000014362 15 16 -0.000633910 0.000073084 -0.000475391 16 8 -0.000558562 0.000093741 -0.000137798 17 8 0.000177392 -0.000237009 -0.000131929 18 1 0.000025094 0.000007240 0.000016985 19 1 0.000012180 0.000008719 0.000022233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633910 RMS 0.000156659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018032247 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.88404 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731279 -1.186005 -0.531143 2 6 0 1.620151 -1.544520 0.140583 3 6 0 0.766653 -0.558203 0.825553 4 6 0 1.157854 0.871818 0.711033 5 6 0 2.393696 1.174778 -0.030797 6 6 0 3.132825 0.213004 -0.616124 7 1 0 -0.961926 -0.298618 2.066124 8 1 0 3.365339 -1.918418 -1.028985 9 1 0 1.311445 -2.587082 0.215678 10 6 0 -0.313915 -0.963931 1.514338 11 6 0 0.429895 1.869163 1.240964 12 1 0 2.678663 2.225975 -0.086682 13 1 0 4.044392 0.439623 -1.166086 14 1 0 0.698055 2.912324 1.152583 15 16 0 -2.232422 -0.125994 -0.832245 16 8 0 -1.899277 1.242498 -0.848916 17 8 0 -3.212257 -0.928847 -0.215249 18 1 0 -0.493044 1.719665 1.783083 19 1 0 -0.609001 -1.999123 1.605698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872857 2.525436 1.486981 0.000000 5 C 2.436721 2.832372 2.526623 1.472888 0.000000 6 C 1.457974 2.439197 2.876102 2.468986 1.346822 7 H 4.601414 3.453563 2.143452 2.774826 4.222342 8 H 1.089177 2.133863 3.470254 3.960564 3.392394 9 H 2.129950 1.089896 2.187487 3.497565 3.922195 10 C 3.675121 2.442314 1.344124 2.486238 3.780565 11 C 4.215541 3.778992 2.485574 1.343669 2.440503 12 H 3.441209 3.922848 3.498514 2.186996 1.090570 13 H 2.184052 3.394282 3.963061 3.470226 2.134041 14 H 4.874960 4.662389 3.486576 2.137767 2.700861 15 S 5.084546 4.219115 3.453919 3.856333 4.871888 16 O 5.238383 4.597059 3.626783 3.452085 4.370757 17 O 5.957477 4.884448 4.129452 4.816457 5.990489 18 H 4.918823 4.221174 2.773515 2.143269 3.452583 19 H 4.047804 2.705982 2.139463 3.487765 4.665613 6 7 8 9 10 6 C 0.000000 7 H 4.921707 0.000000 8 H 2.183455 5.561355 0.000000 9 H 3.442355 3.718795 2.492945 0.000000 10 C 4.219486 1.080291 4.573450 2.638737 0.000000 11 C 3.673890 2.705057 5.302383 4.656873 2.941838 12 H 2.130404 4.925651 4.305282 5.012607 4.657713 13 H 1.088470 6.004614 2.457695 4.305718 5.305608 14 H 4.042618 3.728303 5.933777 5.612264 4.022475 15 S 5.380289 3.169307 5.881022 4.440055 3.144720 16 O 5.141605 3.427992 6.143289 5.109577 3.600927 17 O 6.459457 3.265860 6.701207 4.837284 3.375365 18 H 4.601429 2.091275 6.002541 4.925547 2.702962 19 H 4.881727 1.796737 4.769008 2.442532 1.080298 11 12 13 14 15 11 C 0.000000 12 H 2.635700 0.000000 13 H 4.571877 2.494269 0.000000 14 H 1.080697 2.435090 4.763239 0.000000 15 S 3.920049 5.496033 6.311082 4.664614 0.000000 16 O 3.191449 4.744024 6.006030 3.679735 1.408558 17 O 4.818162 6.683739 7.445518 5.649434 1.409018 18 H 1.080768 3.716463 5.560974 1.799634 3.643054 19 H 4.021936 5.614654 5.940061 5.102550 3.476733 16 17 18 19 16 O 0.000000 17 O 2.615376 0.000000 18 H 3.022019 4.289763 0.000000 19 H 4.265917 3.352354 3.724822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362900 0.5797982 0.5259487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0515664107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.126969094532E-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 -0.000029633 -0.000036391 -0.000043749 2 6 0.000000404 0.000012090 0.000026838 3 6 0.000112949 0.000024891 0.000127893 4 6 0.000167239 0.000017482 0.000108909 5 6 0.000151061 -0.000042775 0.000050836 6 6 0.000047917 -0.000055136 -0.000013599 7 1 0.000024817 0.000005985 0.000024680 8 1 -0.000013466 -0.000000066 -0.000007034 9 1 -0.000005083 0.000004974 0.000001234 10 6 0.000183304 0.000073406 0.000231099 11 6 0.000233486 0.000041974 0.000144390 12 1 0.000017551 -0.000007478 0.000006161 13 1 0.000001269 -0.000007947 -0.000003637 14 1 0.000023086 0.000001488 0.000012148 15 16 -0.000605709 0.000077105 -0.000452618 16 8 -0.000528790 0.000090354 -0.000116354 17 8 0.000184316 -0.000214259 -0.000134134 18 1 0.000022777 0.000006576 0.000014922 19 1 0.000012504 0.000007727 0.000022014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605709 RMS 0.000148572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019803681 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.15326 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730086 -1.187758 -0.533185 2 6 0 1.620292 -1.544321 0.141749 3 6 0 0.771877 -0.556808 0.831336 4 6 0 1.165262 0.872561 0.715867 5 6 0 2.400254 1.173222 -0.028380 6 6 0 3.135265 0.210298 -0.616981 7 1 0 -0.950654 -0.294415 2.079453 8 1 0 3.360390 -1.921026 -1.034486 9 1 0 1.308925 -2.586147 0.216160 10 6 0 -0.305776 -0.960939 1.525468 11 6 0 0.440150 1.871138 1.247300 12 1 0 2.688046 2.223686 -0.083276 13 1 0 4.046138 0.435228 -1.168792 14 1 0 0.710158 2.913789 1.158865 15 16 0 -2.241649 -0.123879 -0.840670 16 8 0 -1.916852 1.246464 -0.852754 17 8 0 -3.208287 -0.938280 -0.218380 18 1 0 -0.481972 1.723137 1.791204 19 1 0 -0.602486 -1.995586 1.617627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473268 0.000000 4 C 2.872929 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526603 1.472924 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 4.601281 3.453509 2.143306 2.774580 4.222025 8 H 1.089159 2.133864 3.470271 3.960612 3.392415 9 H 2.129955 1.089902 2.187482 3.497571 3.922200 10 C 3.675046 2.442284 1.344053 2.486187 3.780434 11 C 4.215540 3.778933 2.485556 1.343638 2.440584 12 H 3.441241 3.922833 3.498480 2.187017 1.090557 13 H 2.184049 3.394239 3.963007 3.470252 2.134036 14 H 4.875021 4.662361 3.486564 2.137751 2.701028 15 S 5.093578 4.230531 3.473381 3.875918 4.887694 16 O 5.255625 4.613990 3.649275 3.478477 4.395720 17 O 5.951942 4.879770 4.133900 4.824924 5.995854 18 H 4.918680 4.220960 2.773380 2.143177 3.452611 19 H 4.047791 2.706030 2.139442 3.487745 4.665525 6 7 8 9 10 6 C 0.000000 7 H 4.921404 0.000000 8 H 2.183468 5.561257 0.000000 9 H 3.442346 3.718816 2.492992 0.000000 10 C 4.219318 1.080287 4.573391 2.638721 0.000000 11 C 3.673905 2.704891 5.302344 4.656759 2.941844 12 H 2.130394 4.925278 4.305286 5.012597 4.657560 13 H 1.088475 6.004281 2.457686 4.305709 5.305419 14 H 4.042727 3.728049 5.933798 5.612175 4.022442 15 S 5.391931 3.197322 5.886438 4.448172 3.169681 16 O 5.162665 3.450461 6.157540 5.122219 3.622724 17 O 6.459007 3.285043 6.691736 4.827991 3.386161 18 H 4.601352 2.091236 6.002349 4.925242 2.702948 19 H 4.881616 1.796799 4.769030 2.442614 1.080289 11 12 13 14 15 11 C 0.000000 12 H 2.635860 0.000000 13 H 4.571923 2.494262 0.000000 14 H 1.080669 2.435405 4.763404 0.000000 15 S 3.941035 5.512404 6.321118 4.683880 0.000000 16 O 3.218058 4.769920 6.026212 3.705099 1.408360 17 O 4.832405 6.692012 7.444225 5.664754 1.408858 18 H 1.080762 3.716617 5.560941 1.799632 3.665337 19 H 4.021913 5.614528 5.939923 5.102495 3.497623 16 17 18 19 16 O 0.000000 17 O 2.615978 0.000000 18 H 3.045753 4.307477 0.000000 19 H 4.282666 3.358425 3.724722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277584 0.5769104 0.5239655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7493676305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000057 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) = -0.127657593115E-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 -0.000027988 -0.000035211 -0.000039454 2 6 0.000002372 0.000009792 0.000028642 3 6 0.000107184 0.000019079 0.000125221 4 6 0.000154913 0.000013484 0.000099628 5 6 0.000139191 -0.000041728 0.000045483 6 6 0.000043329 -0.000052310 -0.000013296 7 1 0.000024660 0.000004939 0.000023948 8 1 -0.000012847 0.000000114 -0.000006305 9 1 -0.000004507 0.000004537 0.000001584 10 6 0.000181939 0.000065235 0.000225877 11 6 0.000211094 0.000037586 0.000125862 12 1 0.000016110 -0.000007106 0.000005479 13 1 0.000000957 -0.000007449 -0.000003438 14 1 0.000020653 0.000001460 0.000010118 15 16 -0.000579338 0.000080914 -0.000430214 16 8 -0.000501768 0.000086972 -0.000097190 17 8 0.000190594 -0.000193113 -0.000136776 18 1 0.000020604 0.000005977 0.000013025 19 1 0.000012847 0.000006828 0.000021807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579338 RMS 0.000141197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021684460 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.42247 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728917 -1.189541 -0.535145 2 6 0 1.620530 -1.544220 0.143061 3 6 0 0.777190 -0.555570 0.837264 4 6 0 1.172491 0.873187 0.720547 5 6 0 2.406628 1.171613 -0.026081 6 6 0 3.137611 0.207577 -0.617857 7 1 0 -0.938983 -0.290517 2.093318 8 1 0 3.355489 -1.923622 -1.039883 9 1 0 1.306590 -2.585324 0.216865 10 6 0 -0.297317 -0.958193 1.537000 11 6 0 0.449945 1.872989 1.253097 12 1 0 2.697150 2.221359 -0.080064 13 1 0 4.047776 0.430862 -1.171509 14 1 0 0.721585 2.915160 1.164337 15 16 0 -2.250891 -0.121548 -0.849193 16 8 0 -1.934449 1.250596 -0.856144 17 8 0 -3.203948 -0.947620 -0.221706 18 1 0 -0.471408 1.726452 1.798687 19 1 0 -0.595479 -1.992328 1.630117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468737 1.473286 0.000000 4 C 2.872990 2.525488 1.487021 0.000000 5 C 2.436814 2.832368 2.526577 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 4.601146 3.453459 2.143169 2.774352 4.221704 8 H 1.089141 2.133866 3.470284 3.960648 3.392434 9 H 2.129963 1.089909 2.187478 3.497567 3.922203 10 C 3.674969 2.442260 1.343987 2.486139 3.780293 11 C 4.215521 3.778859 2.485539 1.343610 2.440663 12 H 3.441271 3.922816 3.498438 2.187037 1.090543 13 H 2.184045 3.394196 3.962947 3.470272 2.134030 14 H 4.875058 4.662315 3.486550 2.137737 2.701189 15 S 5.102716 4.242224 3.493105 3.895269 4.903290 16 O 5.272977 4.631121 3.671900 3.504492 4.420428 17 O 5.946062 4.874892 4.138185 4.832846 6.000665 18 H 4.918522 4.220734 2.773257 2.143094 3.452638 19 H 4.047769 2.706073 2.139418 3.487723 4.665421 6 7 8 9 10 6 C 0.000000 7 H 4.921095 0.000000 8 H 2.183480 5.561157 0.000000 9 H 3.442338 3.718846 2.493040 0.000000 10 C 4.219142 1.080285 4.573332 2.638718 0.000000 11 C 3.673910 2.704782 5.302282 4.656627 2.941869 12 H 2.130385 4.924893 4.305290 5.012586 4.657390 13 H 1.088479 6.003936 2.457678 4.305701 5.305217 14 H 4.042821 3.727848 5.933788 5.612063 4.022425 15 S 5.403498 3.226146 5.891971 4.456719 3.195362 16 O 5.183672 3.473514 6.171941 5.135169 3.645008 17 O 6.458079 3.304722 6.681931 4.818648 3.397302 18 H 4.601269 2.091314 6.002137 4.924921 2.702981 19 H 4.881488 1.796862 4.769042 2.442702 1.080281 11 12 13 14 15 11 C 0.000000 12 H 2.636022 0.000000 13 H 4.571962 2.494258 0.000000 14 H 1.080642 2.435724 4.763555 0.000000 15 S 3.961352 5.528461 6.331054 4.702287 0.000000 16 O 3.243702 4.795455 6.046357 3.729294 1.408177 17 O 4.845803 6.699660 7.442435 5.679084 1.408706 18 H 1.080755 3.716772 5.560903 1.799627 3.686859 19 H 4.021906 5.614382 5.939762 5.102455 3.519543 16 17 18 19 16 O 0.000000 17 O 2.616542 0.000000 18 H 3.068397 4.324284 0.000000 19 H 4.300103 3.365230 3.724666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192813 0.5740717 0.5220075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4516530560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.128309668509E-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 -0.000026473 -0.000034217 -0.000035492 2 6 0.000004097 0.000007650 0.000030175 3 6 0.000101549 0.000013782 0.000122690 4 6 0.000143451 0.000009871 0.000091056 5 6 0.000128366 -0.000040719 0.000040697 6 6 0.000039266 -0.000049815 -0.000012913 7 1 0.000024512 0.000003993 0.000023162 8 1 -0.000012269 0.000000258 -0.000005637 9 1 -0.000003989 0.000004124 0.000001889 10 6 0.000180659 0.000057965 0.000220461 11 6 0.000190464 0.000033635 0.000108787 12 1 0.000014803 -0.000006753 0.000004876 13 1 0.000000702 -0.000007003 -0.000003240 14 1 0.000018418 0.000001405 0.000008268 15 16 -0.000554129 0.000084368 -0.000407731 16 8 -0.000477360 0.000083457 -0.000080171 17 8 0.000196174 -0.000173477 -0.000139736 18 1 0.000018587 0.000005437 0.000011293 19 1 0.000013173 0.000006037 0.000021566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554129 RMS 0.000134397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023662470 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.69168 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727771 -1.191358 -0.537020 2 6 0 1.620862 -1.544221 0.144516 3 6 0 0.782582 -0.554488 0.843323 4 6 0 1.179533 0.873700 0.725062 5 6 0 2.412816 1.169952 -0.023899 6 6 0 3.139866 0.204839 -0.618746 7 1 0 -0.926933 -0.286914 2.107675 8 1 0 3.350640 -1.926211 -1.045166 9 1 0 1.304435 -2.584615 0.217786 10 6 0 -0.288552 -0.955688 1.548906 11 6 0 0.459266 1.874719 1.258346 12 1 0 2.705978 2.218992 -0.077041 13 1 0 4.049316 0.426520 -1.174223 14 1 0 0.732326 2.916441 1.168994 15 16 0 -2.260123 -0.119003 -0.857777 16 8 0 -1.952080 1.254893 -0.859098 17 8 0 -3.199238 -0.956868 -0.225246 18 1 0 -0.461368 1.729612 1.805514 19 1 0 -0.587992 -1.989345 1.643141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873039 2.525499 1.487036 0.000000 5 C 2.436858 2.832366 2.526545 1.472989 0.000000 6 C 1.458036 2.439089 2.875936 2.469028 1.346806 7 H 4.601010 3.453415 2.143041 2.774138 4.221373 8 H 1.089122 2.133868 3.470293 3.960671 3.392452 9 H 2.129973 1.089915 2.187474 3.497552 3.922206 10 C 3.674892 2.442242 1.343926 2.486092 3.780140 11 C 4.215482 3.778766 2.485523 1.343583 2.440739 12 H 3.441300 3.922798 3.498387 2.187056 1.090529 13 H 2.184042 3.394154 3.962879 3.470288 2.134026 14 H 4.875069 4.662249 3.486536 2.137724 2.701345 15 S 5.111939 4.254160 3.513039 3.914341 4.918650 16 O 5.290452 4.648461 3.694655 3.530137 4.444895 17 O 5.939833 4.869812 4.142299 4.840216 6.004919 18 H 4.918347 4.220495 2.773146 2.143016 3.452666 19 H 4.047736 2.706113 2.139392 3.487698 4.665301 6 7 8 9 10 6 C 0.000000 7 H 4.920777 0.000000 8 H 2.183492 5.561055 0.000000 9 H 3.442332 3.718886 2.493090 0.000000 10 C 4.218956 1.080283 4.573275 2.638729 0.000000 11 C 3.673907 2.704730 5.302196 4.656473 2.941915 12 H 2.130379 4.924489 4.305295 5.012573 4.657200 13 H 1.088483 6.003573 2.457672 4.305694 5.305000 14 H 4.042901 3.727700 5.933747 5.611927 4.022426 15 S 5.414969 3.255687 5.897608 4.465663 3.221686 16 O 5.204641 3.497119 6.186508 5.148436 3.667762 17 O 6.456674 3.324865 6.671791 4.809252 3.408769 18 H 4.601180 2.091514 6.001902 4.924581 2.703063 19 H 4.881342 1.796926 4.769046 2.442798 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636190 0.000000 13 H 4.571994 2.494257 0.000000 14 H 1.080616 2.436051 4.763695 0.000000 15 S 3.980952 5.544180 6.340879 4.719796 0.000000 16 O 3.268385 4.820643 6.066486 3.752324 1.408007 17 O 4.858351 6.706685 7.440151 5.692418 1.408563 18 H 1.080748 3.716932 5.560858 1.799618 3.707562 19 H 4.021916 5.614211 5.939576 5.102430 3.542428 16 17 18 19 16 O 0.000000 17 O 2.617070 0.000000 18 H 3.089941 4.340172 0.000000 19 H 4.318219 3.372756 3.724653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108747 0.5712853 0.5200760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1586802233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.128928391769E-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 -0.000025069 -0.000033380 -0.000031779 2 6 0.000005558 0.000005675 0.000031429 3 6 0.000095951 0.000009061 0.000120105 4 6 0.000132762 0.000006685 0.000083123 5 6 0.000118488 -0.000039731 0.000036398 6 6 0.000035698 -0.000047633 -0.000012421 7 1 0.000024329 0.000003151 0.000022293 8 1 -0.000011720 0.000000365 -0.000005016 9 1 -0.000003530 0.000003741 0.000002149 10 6 0.000179085 0.000051616 0.000214487 11 6 0.000171593 0.000030076 0.000093146 12 1 0.000013615 -0.000006422 0.000004337 13 1 0.000000497 -0.000006610 -0.000003040 14 1 0.000016381 0.000001313 0.000006599 15 16 -0.000529452 0.000087330 -0.000384764 16 8 -0.000455362 0.000079706 -0.000065112 17 8 0.000201000 -0.000155257 -0.000142894 18 1 0.000016732 0.000004950 0.000009714 19 1 0.000013444 0.000005365 0.000021245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529452 RMS 0.000128030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025727470 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.96089 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726651 -1.193216 -0.538802 2 6 0 1.621280 -1.544324 0.146109 3 6 0 0.788042 -0.553556 0.849494 4 6 0 1.186385 0.874103 0.729404 5 6 0 2.418825 1.168239 -0.021832 6 6 0 3.142037 0.202078 -0.619639 7 1 0 -0.914539 -0.283587 2.122462 8 1 0 3.345848 -1.928804 -1.050321 9 1 0 1.302447 -2.584022 0.218919 10 6 0 -0.279507 -0.953410 1.561140 11 6 0 0.468115 1.876334 1.263045 12 1 0 2.714539 2.216586 -0.074203 13 1 0 4.050769 0.422193 -1.176917 14 1 0 0.742390 2.917638 1.172849 15 16 0 -2.269319 -0.116249 -0.866378 16 8 0 -1.969770 1.259356 -0.861631 17 8 0 -3.194154 -0.966027 -0.229019 18 1 0 -0.451856 1.732627 1.811679 19 1 0 -0.580056 -1.986621 1.656652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473316 0.000000 4 C 2.873078 2.525502 1.487047 0.000000 5 C 2.436900 2.832363 2.526507 1.473017 0.000000 6 C 1.458055 2.439055 2.875870 2.469030 1.346802 7 H 4.600871 3.453376 2.142921 2.773939 4.221032 8 H 1.089104 2.133870 3.470299 3.960681 3.392468 9 H 2.129986 1.089921 2.187471 3.497527 3.922208 10 C 3.674814 2.442230 1.343870 2.486047 3.779972 11 C 4.215421 3.778656 2.485507 1.343559 2.440815 12 H 3.441329 3.922779 3.498327 2.187075 1.090514 13 H 2.184038 3.394112 3.962804 3.470299 2.134021 14 H 4.875056 4.662162 3.486522 2.137712 2.701499 15 S 5.121219 4.266297 3.533116 3.933091 4.933748 16 O 5.308079 4.666027 3.717543 3.555436 4.469154 17 O 5.933255 4.864520 4.146228 4.847038 6.008623 18 H 4.918153 4.220240 2.773045 2.142946 3.452696 19 H 4.047693 2.706150 2.139363 3.487671 4.665162 6 7 8 9 10 6 C 0.000000 7 H 4.920447 0.000000 8 H 2.183503 5.560952 0.000000 9 H 3.442328 3.718938 2.493144 0.000000 10 C 4.218758 1.080282 4.573218 2.638756 0.000000 11 C 3.673893 2.704735 5.302083 4.656295 2.941981 12 H 2.130375 4.924064 4.305301 5.012560 4.656987 13 H 1.088486 6.003191 2.457667 4.305688 5.304765 14 H 4.042968 3.727603 5.933674 5.611766 4.022444 15 S 5.426324 3.285818 5.903329 4.474962 3.248544 16 O 5.225607 3.521221 6.201271 5.162030 3.690954 17 O 6.454794 3.345420 6.661314 4.799790 3.420526 18 H 4.601082 2.091836 6.001640 4.924218 2.703196 19 H 4.881176 1.796993 4.769043 2.442904 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.636365 0.000000 13 H 4.572018 2.494260 0.000000 14 H 1.080591 2.436388 4.763824 0.000000 15 S 3.999797 5.559541 6.350580 4.736382 0.000000 16 O 3.292141 4.845522 6.086636 3.774231 1.407850 17 O 4.870060 6.713095 7.437377 5.704776 1.408428 18 H 1.080740 3.717099 5.560807 1.799605 3.727400 19 H 4.021942 5.614015 5.939363 5.102420 3.566172 16 17 18 19 16 O 0.000000 17 O 2.617564 0.000000 18 H 3.110408 4.355156 0.000000 19 H 4.336984 3.380958 3.724685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025579 0.5685541 0.5181718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8706893586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000450 0.000024 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) = -0.129516135228E-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 -0.000023740 -0.000032675 -0.000028242 2 6 0.000006726 0.000003880 0.000032398 3 6 0.000090331 0.000004964 0.000117270 4 6 0.000122759 0.000003951 0.000075763 5 6 0.000109468 -0.000038758 0.000032519 6 6 0.000032577 -0.000045736 -0.000011815 7 1 0.000024068 0.000002419 0.000021322 8 1 -0.000011187 0.000000434 -0.000004428 9 1 -0.000003126 0.000003390 0.000002368 10 6 0.000176867 0.000046177 0.000207670 11 6 0.000154438 0.000026873 0.000078882 12 1 0.000012536 -0.000006113 0.000003851 13 1 0.000000338 -0.000006266 -0.000002835 14 1 0.000014541 0.000001181 0.000005107 15 16 -0.000504762 0.000089694 -0.000360980 16 8 -0.000435543 0.000075572 -0.000051788 17 8 0.000205044 -0.000138316 -0.000146155 18 1 0.000015039 0.000004515 0.000008279 19 1 0.000013626 0.000004813 0.000020814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504762 RMS 0.000121965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027886706 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.23010 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725558 -1.195121 -0.540484 2 6 0 1.621777 -1.544527 0.147833 3 6 0 0.793552 -0.552764 0.855751 4 6 0 1.193047 0.874405 0.733567 5 6 0 2.424664 1.166471 -0.019877 6 6 0 3.144134 0.199285 -0.620527 7 1 0 -0.901847 -0.280505 2.137597 8 1 0 3.341116 -1.931414 -1.055331 9 1 0 1.300613 -2.583541 0.220256 10 6 0 -0.270223 -0.951335 1.573642 11 6 0 0.476505 1.877844 1.267202 12 1 0 2.722848 2.214137 -0.071545 13 1 0 4.052152 0.417864 -1.179576 14 1 0 0.751803 2.918759 1.175927 15 16 0 -2.278450 -0.113294 -0.874950 16 8 0 -1.987559 1.263984 -0.863759 17 8 0 -3.188695 -0.975109 -0.233048 18 1 0 -0.442861 1.735509 1.817192 19 1 0 -0.571720 -1.984133 1.670584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473329 0.000000 4 C 2.873105 2.525495 1.487056 0.000000 5 C 2.436941 2.832360 2.526463 1.473044 0.000000 6 C 1.458074 2.439022 2.875797 2.469027 1.346799 7 H 4.600728 3.453344 2.142809 2.773751 4.220675 8 H 1.089085 2.133873 3.470301 3.960678 3.392483 9 H 2.130001 1.089927 2.187468 3.497491 3.922211 10 C 3.674733 2.442226 1.343817 2.486003 3.779790 11 C 4.215338 3.778526 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498257 2.187094 1.090499 13 H 2.184035 3.394071 3.962719 3.470306 2.134018 14 H 4.875016 4.662055 3.486506 2.137701 2.701652 15 S 5.130527 4.278584 3.553260 3.951477 4.948558 16 O 5.325897 4.683840 3.740570 3.580430 4.493256 17 O 5.926324 4.859006 4.149958 4.853319 6.011788 18 H 4.917937 4.219967 2.772955 2.142881 3.452726 19 H 4.047641 2.706187 2.139331 3.487641 4.665005 6 7 8 9 10 6 C 0.000000 7 H 4.920102 0.000000 8 H 2.183514 5.560847 0.000000 9 H 3.442325 3.719005 2.493200 0.000000 10 C 4.218547 1.080281 4.573163 2.638801 0.000000 11 C 3.673870 2.704794 5.301943 4.656093 2.942068 12 H 2.130373 4.923613 4.305308 5.012545 4.656751 13 H 1.088489 6.002787 2.457664 4.305685 5.304511 14 H 4.043023 3.727554 5.933568 5.611577 4.022480 15 S 5.437541 3.316389 5.909113 4.484560 3.275804 16 O 5.246620 3.545752 6.216273 5.175964 3.714540 17 O 6.452446 3.366320 6.650496 4.790242 3.432517 18 H 4.600977 2.092281 6.001349 4.923829 2.703378 19 H 4.880990 1.797062 4.769033 2.443025 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636550 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080567 2.436739 4.763945 0.000000 15 S 4.017863 5.574529 6.360145 4.752039 0.000000 16 O 3.315031 4.870147 6.106862 3.795089 1.407707 17 O 4.880961 6.718907 7.434120 5.716200 1.408300 18 H 1.080732 3.717274 5.560750 1.799590 3.746344 19 H 4.021984 5.613792 5.939123 5.102425 3.590642 16 17 18 19 16 O 0.000000 17 O 2.618026 0.000000 18 H 3.129844 4.369272 0.000000 19 H 4.356346 3.389764 3.724759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943521 0.5658808 0.5162950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5878965135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.130074608062E-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 -0.000022457 -0.000032080 -0.000024821 2 6 0.000007592 0.000002271 0.000033076 3 6 0.000084646 0.000001525 0.000114024 4 6 0.000113363 0.000001679 0.000068893 5 6 0.000101217 -0.000037793 0.000028982 6 6 0.000029863 -0.000044092 -0.000011084 7 1 0.000023693 0.000001799 0.000020239 8 1 -0.000010661 0.000000466 -0.000003860 9 1 -0.000002774 0.000003073 0.000002548 10 6 0.000173714 0.000041613 0.000199816 11 6 0.000138927 0.000024005 0.000065933 12 1 0.000011554 -0.000005828 0.000003410 13 1 0.000000222 -0.000005968 -0.000002620 14 1 0.000012892 0.000001012 0.000003787 15 16 -0.000479633 0.000091401 -0.000336165 16 8 -0.000417649 0.000070912 -0.000039948 17 8 0.000208291 -0.000122502 -0.000149435 18 1 0.000013508 0.000004128 0.000006978 19 1 0.000013690 0.000004380 0.000020248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479633 RMS 0.000116090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030157296 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.49931 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724493 -1.197082 -0.542056 2 6 0 1.622338 -1.544828 0.149684 3 6 0 0.799095 -0.552098 0.862066 4 6 0 1.199526 0.874613 0.737546 5 6 0 2.430345 1.164645 -0.018032 6 6 0 3.146169 0.196449 -0.621399 7 1 0 -0.888914 -0.277628 2.152986 8 1 0 3.336450 -1.934056 -1.060171 9 1 0 1.298910 -2.583167 0.221792 10 6 0 -0.260746 -0.949434 1.586342 11 6 0 0.484460 1.879260 1.270832 12 1 0 2.730929 2.211641 -0.069066 13 1 0 4.053483 0.413514 -1.182183 14 1 0 0.760609 2.919812 1.178262 15 16 0 -2.287481 -0.110148 -0.883444 16 8 0 -2.005497 1.268776 -0.865493 17 8 0 -3.182855 -0.984132 -0.237355 18 1 0 -0.434359 1.738278 1.822066 19 1 0 -0.563046 -1.981845 1.684857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873120 2.525479 1.487062 0.000000 5 C 2.436981 2.832358 2.526412 1.473069 0.000000 6 C 1.458093 2.438991 2.875717 2.469019 1.346796 7 H 4.600582 3.453318 2.142704 2.773574 4.220303 8 H 1.089067 2.133876 3.470300 3.960663 3.392496 9 H 2.130019 1.089933 2.187466 3.497445 3.922214 10 C 3.674650 2.442229 1.343768 2.485960 3.779592 11 C 4.215233 3.778375 2.485475 1.343514 2.440966 12 H 3.441388 3.922740 3.498177 2.187112 1.090484 13 H 2.184032 3.394030 3.962626 3.470308 2.134015 14 H 4.874951 4.661927 3.486491 2.137690 2.701805 15 S 5.139830 4.290961 3.573384 3.969456 4.963056 16 O 5.343956 4.701929 3.763745 3.605173 4.517270 17 O 5.919033 4.853253 4.153469 4.859077 6.014430 18 H 4.917698 4.219674 2.772874 2.142821 3.452760 19 H 4.047580 2.706223 2.139296 3.487608 4.664828 6 7 8 9 10 6 C 0.000000 7 H 4.919741 0.000000 8 H 2.183525 5.560741 0.000000 9 H 3.442325 3.719085 2.493260 0.000000 10 C 4.218321 1.080280 4.573109 2.638865 0.000000 11 C 3.673838 2.704907 5.301774 4.655864 2.942174 12 H 2.130374 4.923133 4.305316 5.012530 4.656489 13 H 1.088492 6.002359 2.457663 4.305684 5.304236 14 H 4.043066 3.727551 5.933429 5.611362 4.022531 15 S 5.448598 3.347230 5.914937 4.494393 3.303317 16 O 5.267744 3.570621 6.231567 5.190256 3.738463 17 O 6.449636 3.387484 6.639332 4.780581 3.444677 18 H 4.600863 2.092846 6.001027 4.923412 2.703609 19 H 4.880784 1.797134 4.769018 2.443159 1.080261 11 12 13 14 15 11 C 0.000000 12 H 2.636745 0.000000 13 H 4.572047 2.494281 0.000000 14 H 1.080544 2.437108 4.764058 0.000000 15 S 4.035135 5.589129 6.369560 4.766775 0.000000 16 O 3.337134 4.894591 6.127234 3.814996 1.407576 17 O 4.891099 6.724145 7.430391 5.726749 1.408181 18 H 1.080724 3.717459 5.560687 1.799571 3.764376 19 H 4.022041 5.613541 5.938855 5.102444 3.615674 16 17 18 19 16 O 0.000000 17 O 2.618458 0.000000 18 H 3.148314 4.382575 0.000000 19 H 4.376241 3.399078 3.724876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862801 0.5632681 0.5144449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3105013001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.130604954349E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021189 -0.000031575 -0.000021470 2 6 0.000008150 0.000000844 0.000033454 3 6 0.000078884 -0.000001248 0.000110251 4 6 0.000104506 -0.000000133 0.000062431 5 6 0.000093650 -0.000036818 0.000025730 6 6 0.000027523 -0.000042671 -0.000010222 7 1 0.000023180 0.000001290 0.000019048 8 1 -0.000010130 0.000000461 -0.000003308 9 1 -0.000002473 0.000002791 0.000002690 10 6 0.000169416 0.000037872 0.000190835 11 6 0.000124972 0.000021456 0.000054230 12 1 0.000010656 -0.000005566 0.000003004 13 1 0.000000143 -0.000005713 -0.000002395 14 1 0.000011426 0.000000815 0.000002631 15 16 -0.000453786 0.000092444 -0.000310250 16 8 -0.000401415 0.000065567 -0.000029336 17 8 0.000210741 -0.000107660 -0.000152656 18 1 0.000012130 0.000003787 0.000005796 19 1 0.000013616 0.000004055 0.000019539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453786 RMS 0.000110327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032569301 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.76853 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723457 -1.199109 -0.543506 2 6 0 1.622951 -1.545223 0.151654 3 6 0 0.804647 -0.551541 0.868409 4 6 0 1.205830 0.874739 0.741333 5 6 0 2.435887 1.162760 -0.016297 6 6 0 3.148155 0.193558 -0.622246 7 1 0 -0.875808 -0.274910 2.168526 8 1 0 3.331855 -1.936751 -1.064815 9 1 0 1.297315 -2.582895 0.223519 10 6 0 -0.251132 -0.947671 1.599163 11 6 0 0.492010 1.880598 1.273951 12 1 0 2.738806 2.209093 -0.066764 13 1 0 4.054784 0.409121 -1.184719 14 1 0 0.768859 2.920807 1.179894 15 16 0 -2.296378 -0.106823 -0.891811 16 8 0 -2.023645 1.273730 -0.866839 17 8 0 -3.176629 -0.993118 -0.241967 18 1 0 -0.426322 1.740956 1.826322 19 1 0 -0.554109 -1.979718 1.699382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468740 1.473351 0.000000 4 C 2.873125 2.525456 1.487067 0.000000 5 C 2.437020 2.832357 2.526356 1.473092 0.000000 6 C 1.458111 2.438961 2.875631 2.469004 1.346793 7 H 4.600431 3.453297 2.142605 2.773407 4.219913 8 H 1.089049 2.133880 3.470294 3.960635 3.392509 9 H 2.130041 1.089939 2.187465 3.497389 3.922217 10 C 3.674565 2.442240 1.343722 2.485917 3.779378 11 C 4.215104 3.778205 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498088 2.187131 1.090468 13 H 2.184030 3.393989 3.962524 3.470305 2.134012 14 H 4.874861 4.661779 3.486475 2.137680 2.701960 15 S 5.149092 4.303365 3.593398 3.986989 4.977217 16 O 5.362318 4.720327 3.787075 3.629727 4.541272 17 O 5.911377 4.847239 4.156740 4.864331 6.016566 18 H 4.917436 4.219361 2.772801 2.142768 3.452796 19 H 4.047510 2.706259 2.139258 3.487573 4.664633 6 7 8 9 10 6 C 0.000000 7 H 4.919364 0.000000 8 H 2.183536 5.560633 0.000000 9 H 3.442327 3.719181 2.493323 0.000000 10 C 4.218081 1.080279 4.573057 2.638947 0.000000 11 C 3.673795 2.705070 5.301575 4.655609 2.942299 12 H 2.130377 4.922624 4.305327 5.012516 4.656201 13 H 1.088494 6.001906 2.457665 4.305685 5.303941 14 H 4.043098 3.727590 5.933257 5.611119 4.022597 15 S 5.459472 3.378156 5.920775 4.504390 3.330917 16 O 5.289055 3.595728 6.247220 5.204922 3.762657 17 O 6.446371 3.408824 6.627812 4.770770 3.456929 18 H 4.600740 2.093527 6.000675 4.922966 2.703888 19 H 4.880558 1.797208 4.768999 2.443310 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636953 0.000000 13 H 4.572053 2.494298 0.000000 14 H 1.080522 2.437496 4.764165 0.000000 15 S 4.051601 5.603325 6.378812 4.780605 0.000000 16 O 3.358540 4.918939 6.147836 3.834065 1.407457 17 O 4.900527 6.728836 7.426196 5.736495 1.408069 18 H 1.080716 3.717656 5.560617 1.799549 3.781487 19 H 4.022113 5.613262 5.938559 5.102476 3.641088 16 17 18 19 16 O 0.000000 17 O 2.618862 0.000000 18 H 3.165889 4.395130 0.000000 19 H 4.396584 3.408787 3.725032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783663 0.5607185 0.5126206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0387037934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000431 -0.000004 0.000359 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) = -0.131107897658E-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 -0.000019915 -0.000031128 -0.000018176 2 6 0.000008395 -0.000000397 0.000033544 3 6 0.000073059 -0.000003368 0.000105881 4 6 0.000096149 -0.000001506 0.000056304 5 6 0.000086685 -0.000035827 0.000022718 6 6 0.000025525 -0.000041451 -0.000009231 7 1 0.000022512 0.000000890 0.000017757 8 1 -0.000009588 0.000000419 -0.000002768 9 1 -0.000002218 0.000002545 0.000002796 10 6 0.000163856 0.000034884 0.000180747 11 6 0.000112463 0.000019223 0.000043686 12 1 0.000009835 -0.000005326 0.000002626 13 1 0.000000100 -0.000005496 -0.000002159 14 1 0.000010132 0.000000601 0.000001627 15 16 -0.000427115 0.000092881 -0.000283319 16 8 -0.000386581 0.000059366 -0.000019694 17 8 0.000212414 -0.000093628 -0.000155755 18 1 0.000010899 0.000003489 0.000004730 19 1 0.000013392 0.000003829 0.000018688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427115 RMS 0.000104633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035166002 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.03774 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722453 -1.201214 -0.544820 2 6 0 1.623599 -1.545708 0.153736 3 6 0 0.810186 -0.551074 0.874745 4 6 0 1.211966 0.874793 0.744923 5 6 0 2.441305 1.160810 -0.014672 6 6 0 3.150108 0.190596 -0.623055 7 1 0 -0.862600 -0.272299 2.184108 8 1 0 3.327337 -1.939521 -1.069230 9 1 0 1.295801 -2.582717 0.225433 10 6 0 -0.241444 -0.946007 1.612023 11 6 0 0.499189 1.881874 1.276578 12 1 0 2.746509 2.206487 -0.064642 13 1 0 4.056078 0.404655 -1.187166 14 1 0 0.776615 2.921757 1.180863 15 16 0 -2.305102 -0.103329 -0.900003 16 8 0 -2.042068 1.278846 -0.867793 17 8 0 -3.170007 -1.002093 -0.246912 18 1 0 -0.418715 1.743571 1.829979 19 1 0 -0.544992 -1.977708 1.714065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468727 1.473361 0.000000 4 C 2.873119 2.525425 1.487070 0.000000 5 C 2.437059 2.832357 2.526293 1.473114 0.000000 6 C 1.458130 2.438932 2.875537 2.468984 1.346790 7 H 4.600276 3.453283 2.142513 2.773247 4.219505 8 H 1.089031 2.133884 3.470285 3.960595 3.392521 9 H 2.130065 1.089945 2.187465 3.497324 3.922222 10 C 3.674478 2.442258 1.343680 2.485875 3.779147 11 C 4.214953 3.778014 2.485442 1.343473 2.441122 12 H 3.441450 3.922701 3.497990 2.187150 1.090453 13 H 2.184028 3.393949 3.962412 3.470298 2.134011 14 H 4.874747 4.661611 3.486458 2.137671 2.702117 15 S 5.158276 4.315729 3.613202 4.004032 4.991016 16 O 5.381047 4.739066 3.810564 3.654155 4.565346 17 O 5.903345 4.840940 4.159744 4.869099 6.018215 18 H 4.917150 4.219028 2.772736 2.142719 3.452835 19 H 4.047432 2.706296 2.139218 3.487536 4.664419 6 7 8 9 10 6 C 0.000000 7 H 4.918969 0.000000 8 H 2.183548 5.560523 0.000000 9 H 3.442332 3.719293 2.493390 0.000000 10 C 4.217826 1.080277 4.573006 2.639048 0.000000 11 C 3.673744 2.705280 5.301349 4.655327 2.942443 12 H 2.130383 4.922085 4.305339 5.012502 4.655887 13 H 1.088497 6.001429 2.457669 4.305689 5.303625 14 H 4.043121 3.727669 5.933054 5.610850 4.022678 15 S 5.470138 3.408974 5.926602 4.514474 3.358431 16 O 5.310638 3.620952 6.263304 5.219979 3.787044 17 O 6.442658 3.430246 6.615925 4.760770 3.469188 18 H 4.600609 2.094319 6.000291 4.922490 2.704211 19 H 4.880311 1.797286 4.768976 2.443478 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.637175 0.000000 13 H 4.572053 2.494319 0.000000 14 H 1.080501 2.437904 4.764267 0.000000 15 S 4.067257 5.617103 6.387889 4.793551 0.000000 16 O 3.379343 4.943282 6.168760 3.852418 1.407349 17 O 4.909306 6.733006 7.421545 5.745517 1.407964 18 H 1.080708 3.717865 5.560543 1.799524 3.797670 19 H 4.022199 5.612955 5.938236 5.102520 3.666692 16 17 18 19 16 O 0.000000 17 O 2.619240 0.000000 18 H 3.182644 4.407012 0.000000 19 H 4.417281 3.418766 3.725225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706363 0.5582349 0.5108211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7727322694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000424 -0.000012 0.000351 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) = -0.131583909019E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018616 -0.000030721 -0.000014932 2 6 0.000008347 -0.000001464 0.000033342 3 6 0.000067196 -0.000004855 0.000100899 4 6 0.000088249 -0.000002465 0.000050474 5 6 0.000080266 -0.000034814 0.000019911 6 6 0.000023834 -0.000040403 -0.000008129 7 1 0.000021685 0.000000595 0.000016390 8 1 -0.000009030 0.000000343 -0.000002240 9 1 -0.000002006 0.000002333 0.000002867 10 6 0.000157025 0.000032566 0.000169672 11 6 0.000101282 0.000017298 0.000034212 12 1 0.000009081 -0.000005107 0.000002273 13 1 0.000000086 -0.000005314 -0.000001910 14 1 0.000009001 0.000000381 0.000000765 15 16 -0.000399684 0.000092858 -0.000255580 16 8 -0.000372897 0.000052097 -0.000010794 17 8 0.000213361 -0.000080249 -0.000158687 18 1 0.000009805 0.000003235 0.000003764 19 1 0.000013015 0.000003685 0.000017705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399684 RMS 0.000099005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038011596 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.30696 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721483 -1.203409 -0.545985 2 6 0 1.624265 -1.546278 0.155924 3 6 0 0.815685 -0.550676 0.881039 4 6 0 1.217945 0.874790 0.748305 5 6 0 2.446620 1.158791 -0.013158 6 6 0 3.152045 0.187547 -0.623814 7 1 0 -0.849370 -0.269741 2.199619 8 1 0 3.322905 -1.942390 -1.073383 9 1 0 1.294339 -2.582625 0.227526 10 6 0 -0.231748 -0.944399 1.624837 11 6 0 0.506034 1.883107 1.278726 12 1 0 2.754066 2.203815 -0.062703 13 1 0 4.057392 0.400090 -1.189502 14 1 0 0.783939 2.922675 1.181207 15 16 0 -2.313613 -0.099680 -0.907973 16 8 0 -2.060833 1.284117 -0.868341 17 8 0 -3.162979 -1.011083 -0.252220 18 1 0 -0.411502 1.746152 1.833056 19 1 0 -0.535787 -1.975767 1.728806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468709 1.473369 0.000000 4 C 2.873104 2.525388 1.487072 0.000000 5 C 2.437097 2.832359 2.526225 1.473135 0.000000 6 C 1.458150 2.438904 2.875436 2.468959 1.346788 7 H 4.600116 3.453275 2.142425 2.773095 4.219080 8 H 1.089014 2.133888 3.470272 3.960544 3.392532 9 H 2.130093 1.089951 2.187466 3.497251 3.922228 10 C 3.674388 2.442283 1.343640 2.485833 3.778901 11 C 4.214779 3.777805 2.485425 1.343453 2.441203 12 H 3.441482 3.922684 3.497884 2.187169 1.090437 13 H 2.184027 3.393910 3.962292 3.470288 2.134010 14 H 4.874611 4.661426 3.486441 2.137661 2.702277 15 S 5.167345 4.327980 3.632694 4.020541 5.004425 16 O 5.400208 4.758173 3.834208 3.678516 4.589573 17 O 5.894928 4.834327 4.162453 4.873403 6.019394 18 H 4.916843 4.218675 2.772678 2.142675 3.452878 19 H 4.047347 2.706334 2.139175 3.487496 4.664187 6 7 8 9 10 6 C 0.000000 7 H 4.918558 0.000000 8 H 2.183561 5.560412 0.000000 9 H 3.442340 3.719418 2.493461 0.000000 10 C 4.217557 1.080276 4.572957 2.639167 0.000000 11 C 3.673684 2.705535 5.301095 4.655020 2.942602 12 H 2.130392 4.921517 4.305354 5.012489 4.655548 13 H 1.088499 6.000927 2.457675 4.305696 5.303289 14 H 4.043136 3.727785 5.932822 5.610556 4.022771 15 S 5.480572 3.439484 5.932393 4.524566 3.385681 16 O 5.332576 3.646162 6.279891 5.235437 3.811532 17 O 6.438503 3.451650 6.603661 4.750535 3.481365 18 H 4.600471 2.095214 5.999878 4.921985 2.704576 19 H 4.880046 1.797366 4.768950 2.443661 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637410 0.000000 13 H 4.572049 2.494346 0.000000 14 H 1.080482 2.438333 4.764366 0.000000 15 S 4.082096 5.630447 6.396775 4.805635 0.000000 16 O 3.399631 4.967711 6.190099 3.870174 1.407254 17 O 4.917498 6.736683 7.416445 5.753896 1.407867 18 H 1.080699 3.718088 5.560463 1.799497 3.812920 19 H 4.022297 5.612623 5.937887 5.102575 3.692285 16 17 18 19 16 O 0.000000 17 O 2.619595 0.000000 18 H 3.198642 4.418296 0.000000 19 H 4.438218 3.428879 3.725453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631174 0.5558207 0.5090456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5128720631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.chk" B after Tr= 0.000416 -0.000018 0.000342 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) = -0.132033373405E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.000017293 -0.000030333 -0.000011764 2 6 0.000008023 -0.000002365 0.000032866 3 6 0.000061344 -0.000005748 0.000095354 4 6 0.000080794 -0.000003041 0.000044897 5 6 0.000074343 -0.000033774 0.000017293 6 6 0.000022419 -0.000039500 -0.000006925 7 1 0.000020705 0.000000398 0.000014969 8 1 -0.000008455 0.000000235 -0.000001729 9 1 -0.000001835 0.000002154 0.000002901 10 6 0.000148993 0.000030830 0.000157806 11 6 0.000091314 0.000015676 0.000025721 12 1 0.000008384 -0.000004909 0.000001941 13 1 0.000000102 -0.000005163 -0.000001651 14 1 0.000008019 0.000000166 0.000000033 15 16 -0.000371718 0.000092544 -0.000227359 16 8 -0.000360113 0.000043583 -0.000002437 17 8 0.000213644 -0.000067384 -0.000161420 18 1 0.000008834 0.000003021 0.000002888 19 1 0.000012495 0.000003609 0.000016616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371718 RMS 0.000093477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041175603 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.57617 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720549 -1.205707 -0.546983 2 6 0 1.624930 -1.546927 0.158210 3 6 0 0.821114 -0.550325 0.887253 4 6 0 1.223773 0.874742 0.751469 5 6 0 2.451850 1.156699 -0.011756 6 6 0 3.153983 0.184394 -0.624510 7 1 0 -0.836202 -0.267180 2.214945 8 1 0 3.318567 -1.945382 -1.077236 9 1 0 1.292897 -2.582609 0.229790 10 6 0 -0.222116 -0.942805 1.637520 11 6 0 0.512581 1.884318 1.280407 12 1 0 2.761506 2.201069 -0.060951 13 1 0 4.058751 0.395394 -1.191704 14 1 0 0.790896 2.923574 1.180960 15 16 0 -2.321871 -0.095885 -0.915676 16 8 0 -2.080002 1.289536 -0.868454 17 8 0 -3.155532 -1.020117 -0.257921 18 1 0 -0.404651 1.748733 1.835562 19 1 0 -0.526588 -1.973845 1.743504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468686 1.473377 0.000000 4 C 2.873079 2.525344 1.487074 0.000000 5 C 2.437135 2.832362 2.526152 1.473154 0.000000 6 C 1.458169 2.438878 2.875329 2.468928 1.346787 7 H 4.599952 3.453272 2.142343 2.772949 4.218639 8 H 1.088997 2.133893 3.470256 3.960483 3.392544 9 H 2.130124 1.089958 2.187467 3.497171 3.922236 10 C 3.674295 2.442315 1.343603 2.485791 3.778640 11 C 4.214586 3.777578 2.485408 1.343434 2.441287 12 H 3.441516 3.922667 3.497769 2.187189 1.090421 13 H 2.184027 3.393871 3.962164 3.470273 2.134009 14 H 4.874455 4.661224 3.486424 2.137653 2.702441 15 S 5.176257 4.340046 3.651770 4.036469 5.017414 16 O 5.419859 4.777666 3.857988 3.702855 4.614028 17 O 5.886113 4.827371 4.164833 4.877261 6.020120 18 H 4.916514 4.218304 2.772627 2.142635 3.452924 19 H 4.047254 2.706372 2.139130 3.487455 4.663940 6 7 8 9 10 6 C 0.000000 7 H 4.918130 0.000000 8 H 2.183574 5.560300 0.000000 9 H 3.442351 3.719558 2.493535 0.000000 10 C 4.217274 1.080274 4.572909 2.639304 0.000000 11 C 3.673616 2.705831 5.300816 4.654689 2.942776 12 H 2.130403 4.920922 4.305370 5.012477 4.655186 13 H 1.088501 6.000403 2.457683 4.305705 5.302934 14 H 4.043143 3.727933 5.932563 5.610239 4.022875 15 S 5.490748 3.469487 5.938122 4.534582 3.412485 16 O 5.354946 3.671206 6.297050 5.251295 3.836013 17 O 6.433911 3.472934 6.591006 4.740017 3.493365 18 H 4.600325 2.096205 5.999437 4.921453 2.704980 19 H 4.879764 1.797449 4.768921 2.443860 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637658 0.000000 13 H 4.572041 2.494376 0.000000 14 H 1.080464 2.438783 4.764463 0.000000 15 S 4.096108 5.643340 6.405458 4.816880 0.000000 16 O 3.419482 4.992310 6.211946 3.887446 1.407169 17 O 4.925164 6.739894 7.410904 5.761716 1.407777 18 H 1.080691 3.718323 5.560380 1.799468 3.827227 19 H 4.022406 5.612267 5.937514 5.102640 3.717662 16 17 18 19 16 O 0.000000 17 O 2.619926 0.000000 18 H 3.213934 4.429057 0.000000 19 H 4.459269 3.438989 3.725712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5558381 0.5534801 0.5072938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2594928283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.132456734681E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015959 -0.000029943 -0.000008694 2 6 0.000007442 -0.000003107 0.000032133 3 6 0.000055567 -0.000006097 0.000089299 4 6 0.000073771 -0.000003272 0.000039570 5 6 0.000068880 -0.000032705 0.000014858 6 6 0.000021256 -0.000038716 -0.000005640 7 1 0.000019592 0.000000288 0.000013530 8 1 -0.000007866 0.000000099 -0.000001242 9 1 -0.000001701 0.000002007 0.000002905 10 6 0.000139909 0.000029591 0.000145406 11 6 0.000082450 0.000014344 0.000018119 12 1 0.000007744 -0.000004731 0.000001631 13 1 0.000000138 -0.000005041 -0.000001385 14 1 0.000007170 -0.000000035 -0.000000587 15 16 -0.000343528 0.000092207 -0.000199091 16 8 -0.000347996 0.000033638 0.000005540 17 8 0.000213302 -0.000054958 -0.000163896 18 1 0.000007980 0.000002848 0.000002097 19 1 0.000011848 0.000003586 0.000015450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347996 RMS 0.000088104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044729467 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.84538 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719653 -1.208121 -0.547799 2 6 0 1.625574 -1.547649 0.160583 3 6 0 0.826442 -0.549999 0.893348 4 6 0 1.229457 0.874663 0.754400 5 6 0 2.457010 1.154528 -0.010469 6 6 0 3.155939 0.181121 -0.625130 7 1 0 -0.823183 -0.264561 2.229973 8 1 0 3.314333 -1.948523 -1.080752 9 1 0 1.291440 -2.582659 0.232215 10 6 0 -0.212622 -0.941181 1.649986 11 6 0 0.518861 1.885528 1.281628 12 1 0 2.768859 2.198243 -0.059393 13 1 0 4.060184 0.390536 -1.193747 14 1 0 0.797547 2.924471 1.180150 15 16 0 -2.329835 -0.091958 -0.923071 16 8 0 -2.099624 1.295087 -0.868092 17 8 0 -3.147655 -1.029218 -0.264046 18 1 0 -0.398130 1.751348 1.837505 19 1 0 -0.517496 -1.971892 1.758061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468659 1.473384 0.000000 4 C 2.873046 2.525296 1.487074 0.000000 5 C 2.437173 2.832368 2.526075 1.473172 0.000000 6 C 1.458189 2.438853 2.875216 2.468893 1.346785 7 H 4.599784 3.453274 2.142266 2.772811 4.218183 8 H 1.088980 2.133898 3.470236 3.960412 3.392555 9 H 2.130157 1.089965 2.187470 3.497083 3.922247 10 C 3.674200 2.442352 1.343568 2.485750 3.778365 11 C 4.214374 3.777335 2.485390 1.343415 2.441372 12 H 3.441551 3.922651 3.497647 2.187209 1.090405 13 H 2.184028 3.393833 3.962028 3.470255 2.134010 14 H 4.874280 4.661008 3.486407 2.137644 2.702608 15 S 5.184976 4.351850 3.670322 4.051768 5.029956 16 O 5.440043 4.797543 3.881865 3.727200 4.638770 17 O 5.876889 4.820040 4.166852 4.880687 6.020409 18 H 4.916167 4.217917 2.772582 2.142600 3.452974 19 H 4.047155 2.706411 2.139083 3.487414 4.663678 6 7 8 9 10 6 C 0.000000 7 H 4.917688 0.000000 8 H 2.183589 5.560186 0.000000 9 H 3.442364 3.719711 2.493613 0.000000 10 C 4.216979 1.080271 4.572863 2.639456 0.000000 11 C 3.673541 2.706164 5.300514 4.654336 2.942964 12 H 2.130415 4.920302 4.305390 5.012467 4.654802 13 H 1.088504 5.999858 2.457694 4.305717 5.302561 14 H 4.043144 3.728112 5.932280 5.609901 4.022990 15 S 5.500641 3.498783 5.943764 4.544438 3.438662 16 O 5.377815 3.695918 6.314836 5.267533 3.860361 17 O 6.428887 3.493995 6.577949 4.729167 3.505094 18 H 4.600173 2.097282 5.998971 4.920897 2.705418 19 H 4.879465 1.797534 4.768890 2.444072 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637919 0.000000 13 H 4.572029 2.494410 0.000000 14 H 1.080446 2.439251 4.764558 0.000000 15 S 4.109285 5.655762 6.413923 4.827308 0.000000 16 O 3.438951 5.017152 6.234381 3.904329 1.407094 17 O 4.932362 6.742664 7.404930 5.769053 1.407693 18 H 1.080684 3.718569 5.560294 1.799437 3.840578 19 H 4.022526 5.611888 5.937120 5.102714 3.742619 16 17 18 19 16 O 0.000000 17 O 2.620235 0.000000 18 H 3.228546 4.439364 0.000000 19 H 4.480286 3.448955 3.726000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488291 0.5512180 0.5055661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0130755292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3IRCEXOJMOL.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) = -0.132854602224E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014633 -0.000029532 -0.000005772 2 6 0.000006630 -0.000003694 0.000031174 3 6 0.000049933 -0.000005977 0.000082878 4 6 0.000067176 -0.000003201 0.000034486 5 6 0.000063855 -0.000031615 0.000012614 6 6 0.000020304 -0.000038034 -0.000004306 7 1 0.000018365 0.000000252 0.000012094 8 1 -0.000007268 -0.000000060 -0.000000788 9 1 -0.000001599 0.000001896 0.000002877 10 6 0.000129997 0.000028773 0.000132755 11 6 0.000074581 0.000013291 0.000011311 12 1 0.000007159 -0.000004570 0.000001348 13 1 0.000000195 -0.000004942 -0.000001111 14 1 0.000006445 -0.000000214 -0.000001109 15 16 -0.000315585 0.000092021 -0.000171183 16 8 -0.000336325 0.000022124 0.000013259 17 8 0.000212454 -0.000042834 -0.000166135 18 1 0.000007227 0.000002710 0.000001379 19 1 0.000011090 0.000003607 0.000014229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336325 RMS 0.000082971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048793223 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 12.11458 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11458 2 -0.00952 -11.84538 3 -0.00948 -11.57617 4 -0.00943 -11.30696 5 -0.00938 -11.03774 6 -0.00933 -10.76853 7 -0.00928 -10.49931 8 -0.00922 -10.23010 9 -0.00917 -9.96089 10 -0.00910 -9.69168 11 -0.00904 -9.42247 12 -0.00897 -9.15326 13 -0.00890 -8.88404 14 -0.00882 -8.61483 15 -0.00874 -8.34561 16 -0.00865 -8.07639 17 -0.00856 -7.80716 18 -0.00846 -7.53794 19 -0.00835 -7.26871 20 -0.00823 -6.99947 21 -0.00811 -6.73024 22 -0.00798 -6.46100 23 -0.00784 -6.19177 24 -0.00768 -5.92254 25 -0.00752 -5.65330 26 -0.00734 -5.38407 27 -0.00716 -5.11484 28 -0.00695 -4.84561 29 -0.00673 -4.57638 30 -0.00649 -4.30716 31 -0.00623 -4.03793 32 -0.00595 -3.76871 33 -0.00564 -3.49949 34 -0.00531 -3.23027 35 -0.00494 -2.96106 36 -0.00454 -2.69184 37 -0.00411 -2.42264 38 -0.00365 -2.15343 39 -0.00315 -1.88423 40 -0.00262 -1.61503 41 -0.00207 -1.34583 42 -0.00151 -1.07664 43 -0.00098 -0.80745 44 -0.00050 -0.53828 45 -0.00014 -0.26914 46 0.00000 0.00000 47 -0.00020 0.26915 48 -0.00092 0.53824 49 -0.00238 0.80740 50 -0.00480 1.07657 51 -0.00830 1.34577 52 -0.01288 1.61498 53 -0.01836 1.88419 54 -0.02447 2.15340 55 -0.03091 2.42261 56 -0.03735 2.69181 57 -0.04348 2.96098 58 -0.04899 3.23008 59 -0.05368 3.49895 60 -0.05742 3.76739 61 -0.06031 4.03541 62 -0.06253 4.30354 63 -0.06426 4.57172 64 -0.06563 4.83993 65 -0.06674 5.10845 66 -0.06767 5.37723 67 -0.06845 5.64611 68 -0.06911 5.91499 69 -0.06967 6.18380 70 -0.07014 6.45258 71 -0.07056 6.72138 72 -0.07092 6.99025 73 -0.07125 7.25923 74 -0.07155 7.52827 75 -0.07183 7.79737 76 -0.07209 8.06650 77 -0.07234 8.33565 78 -0.07256 8.60481 79 -0.07278 8.87398 80 -0.07298 9.14316 81 -0.07318 9.41235 82 -0.07336 9.68155 83 -0.07353 9.95076 84 -0.07369 10.21997 85 -0.07385 10.48919 86 -0.07400 10.75842 87 -0.07413 11.02765 88 -0.07426 11.29688 89 -0.07438 11.56611 90 -0.07450 11.83534 91 -0.07460 12.10457 92 -0.07470 12.37381 93 -0.07479 12.64304 94 -0.07486 12.91227 95 -0.07494 13.18151 96 -0.07500 13.45074 97 -0.07506 13.71997 98 -0.07510 13.98921 99 -0.07514 14.25844 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719653 -1.208121 -0.547799 2 6 0 1.625574 -1.547649 0.160583 3 6 0 0.826442 -0.549999 0.893348 4 6 0 1.229457 0.874663 0.754400 5 6 0 2.457010 1.154528 -0.010469 6 6 0 3.155939 0.181121 -0.625130 7 1 0 -0.823183 -0.264561 2.229973 8 1 0 3.314333 -1.948523 -1.080752 9 1 0 1.291440 -2.582659 0.232215 10 6 0 -0.212622 -0.941181 1.649986 11 6 0 0.518861 1.885528 1.281628 12 1 0 2.768859 2.198243 -0.059393 13 1 0 4.060184 0.390536 -1.193747 14 1 0 0.797547 2.924471 1.180150 15 16 0 -2.329835 -0.091958 -0.923071 16 8 0 -2.099624 1.295087 -0.868092 17 8 0 -3.147655 -1.029218 -0.264046 18 1 0 -0.398130 1.751348 1.837505 19 1 0 -0.517496 -1.971892 1.758061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468659 1.473384 0.000000 4 C 2.873046 2.525296 1.487074 0.000000 5 C 2.437173 2.832368 2.526075 1.473172 0.000000 6 C 1.458189 2.438853 2.875216 2.468893 1.346785 7 H 4.599784 3.453274 2.142266 2.772811 4.218183 8 H 1.088980 2.133898 3.470236 3.960412 3.392555 9 H 2.130157 1.089965 2.187470 3.497083 3.922247 10 C 3.674200 2.442352 1.343568 2.485750 3.778365 11 C 4.214374 3.777335 2.485390 1.343415 2.441372 12 H 3.441551 3.922651 3.497647 2.187209 1.090405 13 H 2.184028 3.393833 3.962028 3.470255 2.134010 14 H 4.874280 4.661008 3.486407 2.137644 2.702608 15 S 5.184976 4.351850 3.670322 4.051768 5.029956 16 O 5.440043 4.797543 3.881865 3.727200 4.638770 17 O 5.876889 4.820040 4.166852 4.880687 6.020409 18 H 4.916167 4.217917 2.772582 2.142600 3.452974 19 H 4.047155 2.706411 2.139083 3.487414 4.663678 6 7 8 9 10 6 C 0.000000 7 H 4.917688 0.000000 8 H 2.183589 5.560186 0.000000 9 H 3.442364 3.719711 2.493613 0.000000 10 C 4.216979 1.080271 4.572863 2.639456 0.000000 11 C 3.673541 2.706164 5.300514 4.654336 2.942964 12 H 2.130415 4.920302 4.305390 5.012467 4.654802 13 H 1.088504 5.999858 2.457694 4.305717 5.302561 14 H 4.043144 3.728112 5.932280 5.609901 4.022990 15 S 5.500641 3.498783 5.943764 4.544438 3.438662 16 O 5.377815 3.695918 6.314836 5.267533 3.860361 17 O 6.428887 3.493995 6.577949 4.729167 3.505094 18 H 4.600173 2.097282 5.998971 4.920897 2.705418 19 H 4.879465 1.797534 4.768890 2.444072 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637919 0.000000 13 H 4.572029 2.494410 0.000000 14 H 1.080446 2.439251 4.764558 0.000000 15 S 4.109285 5.655762 6.413923 4.827308 0.000000 16 O 3.438951 5.017152 6.234381 3.904329 1.407094 17 O 4.932362 6.742664 7.404930 5.769053 1.407693 18 H 1.080684 3.718569 5.560294 1.799437 3.840578 19 H 4.022526 5.611888 5.937120 5.102714 3.742619 16 17 18 19 16 O 0.000000 17 O 2.620235 0.000000 18 H 3.228546 4.439364 0.000000 19 H 4.480286 3.448955 3.726000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488291 0.5512180 0.5055661 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31870 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16784 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21516 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30884 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 1 1 C 1S 0.00048 -0.00168 0.33618 0.37055 -0.17394 2 1PX -0.00041 0.00043 -0.07566 -0.00354 0.09964 3 1PY 0.00016 -0.00057 0.07563 0.06486 0.09163 4 1PZ 0.00024 -0.00034 0.06440 0.01259 -0.05579 5 2 C 1S 0.00184 -0.00154 0.35225 0.13571 -0.37736 6 1PX -0.00111 -0.00026 0.03272 0.15542 0.02772 7 1PY 0.00076 -0.00099 0.11394 0.00308 -0.01097 8 1PZ 0.00048 0.00010 -0.00444 -0.10902 -0.02395 9 3 C 1S 0.00644 -0.00297 0.39372 -0.30493 -0.30154 10 1PX -0.00368 -0.00047 0.05093 0.13524 0.05273 11 1PY 0.00053 -0.00186 0.02763 -0.06460 0.19652 12 1PZ -0.00009 0.00063 -0.03498 -0.10609 -0.01635 13 4 C 1S 0.00386 -0.00534 0.38986 -0.29951 0.30710 14 1PX -0.00204 0.00121 0.02752 0.14921 0.05664 15 1PY -0.00084 -0.00012 -0.05777 -0.03284 0.19504 16 1PZ 0.00025 0.00030 -0.02541 -0.10120 -0.02123 17 5 C 1S 0.00078 -0.00285 0.34854 0.13741 0.38019 18 1PX -0.00062 0.00091 -0.03780 0.12329 -0.03275 19 1PY -0.00027 0.00062 -0.11143 -0.10151 0.00986 20 1PZ 0.00023 -0.00031 0.00762 -0.09672 0.01986 21 6 C 1S 0.00035 -0.00193 0.33320 0.36821 0.17402 22 1PX -0.00031 0.00079 -0.10426 -0.04049 -0.03149 23 1PY -0.00003 -0.00007 -0.01358 -0.05043 0.13791 24 1PZ 0.00016 -0.00048 0.06760 0.01930 0.04066 25 7 H 1S 0.00617 0.00045 0.06764 -0.14910 -0.08898 26 8 H 1S 0.00006 -0.00043 0.09944 0.14388 -0.07032 27 9 H 1S 0.00088 -0.00018 0.11036 0.03127 -0.17436 28 10 C 1S 0.00877 0.00084 0.18957 -0.33641 -0.30289 29 1PX -0.00222 -0.00186 0.08300 -0.07289 -0.08440 30 1PY 0.00210 -0.00147 0.03574 -0.06501 0.02147 31 1PZ -0.00342 -0.00006 -0.06029 0.05115 0.06866 32 11 C 1S 0.00335 -0.00440 0.18746 -0.33189 0.30928 33 1PX -0.00078 0.00031 0.05327 -0.03029 0.08662 34 1PY -0.00167 0.00154 -0.08341 0.10055 -0.03999 35 1PZ -0.00039 0.00107 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-0.11635 -0.08719 -0.24922 -0.00212 -0.07901 37 13 H 1S -0.14163 0.19322 0.04187 0.00628 0.19812 38 14 H 1S 0.15592 0.14044 -0.18569 0.00516 0.16645 39 15 S 1S -0.00097 0.00052 -0.00029 -0.52009 0.01533 40 1PX -0.00508 0.00671 -0.00213 -0.03909 -0.00246 41 1PY 0.00086 -0.00149 0.00106 0.03035 -0.00049 42 1PZ -0.00296 0.00737 -0.00279 0.04831 -0.00624 43 1D 0 -0.00043 0.00105 -0.00043 -0.00811 -0.00044 44 1D+1 -0.00052 0.00062 -0.00022 -0.00642 -0.00011 45 1D-1 -0.00011 0.00056 -0.00008 -0.00522 0.00037 46 1D+2 -0.00009 0.00071 0.00011 -0.01103 0.00061 47 1D-2 0.00077 -0.00063 0.00050 0.01114 0.00046 48 16 O 1S 0.00196 -0.00454 -0.00076 0.51984 -0.01433 49 1PX 0.00009 0.00429 -0.00079 0.03976 -0.00051 50 1PY 0.00111 0.00033 -0.00079 0.29834 -0.00771 51 1PZ 0.00019 0.00559 -0.00185 0.02128 -0.00054 52 17 O 1S 0.00606 -0.00576 0.00329 0.52049 -0.01188 53 1PX -0.00216 0.00379 -0.00297 -0.18062 0.00147 54 1PY 0.00098 -0.00036 0.00049 -0.19131 0.00640 55 1PZ -0.00233 0.00423 -0.00244 0.14844 -0.00944 56 18 H 1S 0.13995 0.19669 -0.07776 0.00689 0.21225 57 19 H 1S -0.15278 0.14368 -0.18731 -0.00111 -0.16444 11 12 13 14 15 O O O O O Eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 1 1 C 1S 0.03099 -0.03284 0.18411 0.00450 -0.00160 2 1PX 0.23317 -0.18195 0.08142 0.01600 0.01093 3 1PY -0.23317 -0.25879 -0.11833 0.00364 0.00151 4 1PZ -0.19716 0.08171 -0.07210 -0.02713 -0.00091 5 2 C 1S 0.00631 0.07330 -0.17279 -0.00488 0.00293 6 1PX -0.13381 0.18567 0.09278 -0.03091 -0.00584 7 1PY -0.25326 -0.17309 0.20364 0.01254 0.00197 8 1PZ 0.05495 -0.16538 -0.02336 -0.00153 0.01314 9 3 C 1S 0.10148 -0.02682 0.20998 0.00752 0.00399 10 1PX -0.13022 -0.05838 -0.12621 -0.01397 0.01501 11 1PY -0.04133 0.29789 -0.03673 -0.00875 -0.00501 12 1PZ 0.08641 0.07371 0.10692 -0.04617 0.00250 13 4 C 1S 0.09917 -0.02356 -0.21538 -0.00290 0.00158 14 1PX -0.08055 -0.20578 0.10081 -0.00010 0.01302 15 1PY 0.11536 -0.20317 -0.12025 0.00090 -0.00228 16 1PZ 0.06939 0.12030 -0.05910 -0.03625 0.00174 17 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21 6 C 1S -0.07931 0.11678 -0.29724 -0.00266 -0.07320 22 1PX 0.04968 0.17688 -0.05689 -0.34646 -0.09332 23 1PY -0.12407 -0.14465 -0.16132 -0.12131 0.07355 24 1PZ -0.05189 -0.14073 0.01233 0.21319 0.07323 25 7 H 1S 0.40467 0.12469 -0.23124 -0.13697 0.17765 26 8 H 1S 0.15077 0.19825 0.34619 -0.20173 -0.07850 27 9 H 1S -0.16261 0.33859 -0.17626 0.23975 -0.20170 28 10 C 1S -0.02894 0.01740 0.13708 0.09048 0.06051 29 1PX 0.15094 0.04625 -0.15109 -0.11301 -0.01718 30 1PY -0.38586 -0.10403 0.04053 -0.04629 -0.34884 31 1PZ -0.17141 -0.05167 0.12601 0.08604 -0.03267 32 11 C 1S -0.01789 -0.00702 0.15095 -0.00997 -0.08408 33 1PX 0.24182 -0.26674 -0.18282 0.02576 -0.21224 34 1PY 0.12928 -0.16247 0.18521 -0.06516 -0.31344 35 1PZ -0.14115 0.15371 0.12477 -0.01890 0.11054 36 12 H 1S -0.29137 -0.28168 -0.06234 -0.33724 0.19659 37 13 H 1S 0.01878 -0.24469 0.26847 0.35615 0.12911 38 14 H 1S -0.17321 0.25249 -0.20252 0.06424 0.38213 39 15 S 1S -0.00060 0.00007 0.00106 0.00037 0.00030 40 1PX -0.00057 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0.00003 0.00001 -0.00003 22 1PX -0.04461 -0.08590 -0.00002 0.00000 0.00001 23 1PY -0.11347 0.01956 0.00002 0.00000 0.00000 24 1PZ 0.01069 0.06108 0.00002 -0.00002 0.00001 25 7 H 1S 0.18564 0.41017 -0.00038 -0.00126 -0.00109 26 8 H 1S 0.13889 -0.04458 -0.00001 0.00000 0.00001 27 9 H 1S -0.03962 -0.01445 0.00002 0.00017 -0.00011 28 10 C 1S -0.38997 -0.40764 0.00026 0.00022 0.00058 29 1PX 0.03893 0.12024 0.00038 0.00034 0.00074 30 1PY 0.14781 -0.01885 -0.00025 0.00009 -0.00058 31 1PZ -0.01932 -0.10548 0.00061 0.00073 0.00194 32 11 C 1S -0.40441 0.39009 0.00117 0.00004 -0.00027 33 1PX -0.01079 -0.13304 -0.00014 -0.00024 -0.00019 34 1PY -0.10664 0.05737 0.00012 -0.00007 0.00003 35 1PZ 0.00532 0.08154 0.00095 -0.00014 -0.00034 36 12 H 1S -0.06190 0.01204 0.00002 0.00001 0.00001 37 13 H 1S 0.15507 0.05055 0.00000 -0.00001 0.00001 38 14 H 1S 0.37515 -0.25850 -0.00077 0.00013 0.00023 39 15 S 1S -0.00123 -0.00087 0.12622 0.00063 -0.08490 40 1PX -0.00083 0.00040 -0.00576 0.02642 0.03357 41 1PY 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851857 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842799 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854286 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.570563 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576605 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840994 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837123 Mulliken charges: 1 1 C -0.123505 2 C -0.188145 3 C 0.069130 4 C 0.031947 5 C -0.149565 6 C -0.155899 7 H 0.161990 8 H 0.145165 9 H 0.152482 10 C -0.389963 11 C -0.330046 12 H 0.150636 13 H 0.148143 14 H 0.157201 15 S 1.145714 16 O -0.570563 17 O -0.576605 18 H 0.159006 19 H 0.162877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021660 2 C -0.035663 3 C 0.069130 4 C 0.031947 5 C 0.001071 6 C -0.007756 10 C -0.065096 11 C -0.013839 15 S 1.145714 16 O -0.570563 17 O -0.576605 APT charges: 1 1 C -0.123505 2 C -0.188145 3 C 0.069130 4 C 0.031947 5 C -0.149565 6 C -0.155899 7 H 0.161990 8 H 0.145165 9 H 0.152482 10 C -0.389963 11 C -0.330046 12 H 0.150636 13 H 0.148143 14 H 0.157201 15 S 1.145714 16 O -0.570563 17 O -0.576605 18 H 0.159006 19 H 0.162877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021660 2 C -0.035663 3 C 0.069130 4 C 0.031947 5 C 0.001071 6 C -0.007756 10 C -0.065096 11 C -0.013839 15 S 1.145714 16 O -0.570563 17 O -0.576605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1790 Y= 0.1587 Z= -1.4934 Tot= 1.9093 N-N= 3.220130755292D+02 E-N=-5.727620521932D+02 KE=-3.406301983168D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191307 -0.896649 2 O -1.120920 -0.872170 3 O -1.089570 -1.101305 4 O -1.012285 -1.020379 5 O -0.989850 -1.003148 6 O -0.902552 -0.908385 7 O -0.835594 -0.851825 8 O -0.766890 -0.772545 9 O -0.739158 -0.583819 10 O -0.719349 -0.733091 11 O -0.628389 -0.623458 12 O -0.604664 -0.575765 13 O -0.592109 -0.610120 14 O -0.562759 -0.378584 15 O -0.547148 -0.369391 16 O -0.543875 -0.359169 17 O -0.527737 -0.524408 18 O -0.523355 -0.497285 19 O -0.505647 -0.527440 20 O -0.492483 -0.492125 21 O -0.486082 -0.487842 22 O -0.448120 -0.440118 23 O -0.443399 -0.269159 24 O -0.442642 -0.262548 25 O -0.426348 -0.439254 26 O -0.399807 -0.419019 27 O -0.397839 -0.415774 28 O -0.355252 -0.238362 29 O -0.318696 -0.358373 30 V -0.028061 -0.309529 31 V -0.016916 -0.114802 32 V 0.013922 -0.075604 33 V 0.038138 -0.271293 34 V 0.039234 -0.269358 35 V 0.094403 -0.236248 36 V 0.108410 -0.000186 37 V 0.140475 -0.217017 38 V 0.143305 -0.212609 39 V 0.154497 -0.227160 40 V 0.167844 -0.196065 41 V 0.189317 -0.199381 42 V 0.196957 -0.212806 43 V 0.198763 -0.222324 44 V 0.211704 -0.207876 45 V 0.215165 -0.222591 46 V 0.218267 -0.240289 47 V 0.219633 -0.233157 48 V 0.222881 -0.222082 49 V 0.224289 -0.201869 50 V 0.227986 -0.219445 51 V 0.229131 -0.251702 52 V 0.240625 -0.246339 53 V 0.300765 -0.040133 54 V 0.308845 -0.111760 55 V 0.312280 -0.083031 56 V 0.323350 -0.089597 57 V 0.350212 -0.034486 Total kinetic energy from orbitals=-3.406301983168D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.265 13.837 114.521 -39.659 -1.434 43.573 This type of calculation cannot be archived. NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 4 minutes 58.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:03:23 2018.