Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6088. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------------------------------------- Site B ENDO IRC Transition state Calc ex 3 jjr115 ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51554 -1.17102 -0.23114 C -1.42774 -1.40195 0.54136 C -0.48961 -0.33515 0.88069 C -0.76273 0.99858 0.35237 C -1.93589 1.17362 -0.49832 C -2.77861 0.14897 -0.76683 H -3.21954 -1.96633 -0.47654 H -1.21473 -2.39386 0.93882 C 0.67845 -0.62046 1.5462 C 0.12931 2.02192 0.52458 H -2.11004 2.17179 -0.90111 H -3.66167 0.27909 -1.38861 S 2.06543 -0.27957 -0.28937 O 1.76715 1.13227 -0.44914 O 1.81702 -1.38214 -1.15872 H 1.24506 0.12964 2.08542 H 0.91016 -1.62695 1.87106 H 0.05798 2.94956 -0.0303 H 0.88661 2.04212 1.30068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515535 -1.171024 -0.231144 2 6 0 -1.427743 -1.401953 0.541360 3 6 0 -0.489606 -0.335153 0.880685 4 6 0 -0.762730 0.998579 0.352365 5 6 0 -1.935886 1.173619 -0.498318 6 6 0 -2.778605 0.148970 -0.766828 7 1 0 -3.219536 -1.966330 -0.476535 8 1 0 -1.214730 -2.393862 0.938815 9 6 0 0.678449 -0.620463 1.546196 10 6 0 0.129313 2.021923 0.524584 11 1 0 -2.110036 2.171789 -0.901106 12 1 0 -3.661671 0.279092 -1.388609 13 16 0 2.065430 -0.279569 -0.289371 14 8 0 1.767147 1.132268 -0.449143 15 8 0 1.817019 -1.382135 -1.158717 16 1 0 1.245062 0.129638 2.085417 17 1 0 0.910162 -1.626950 1.871059 18 1 0 0.057980 2.949557 -0.030299 19 1 0 0.886610 2.042117 1.300678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457485 1.460584 0.000000 4 C 2.849559 2.498102 1.460329 0.000000 5 C 2.429964 2.823599 2.503950 1.459656 0.000000 6 C 1.448636 2.437529 2.861501 2.457271 1.353580 7 H 1.090113 2.136622 3.457644 3.938738 3.392272 8 H 2.134533 1.089600 2.183453 3.472302 3.913098 9 C 3.696429 2.460989 1.374285 2.474576 3.772733 10 C 4.214411 3.761334 2.462859 1.368442 2.455808 11 H 3.433319 3.913804 3.476396 2.182394 1.090371 12 H 2.180869 3.397223 3.948289 3.457240 2.138020 13 S 4.667261 3.761930 2.810752 3.169223 4.262153 14 O 4.867653 4.196510 3.002449 2.657172 3.703590 15 O 4.435762 3.663214 3.252053 3.821815 4.588279 16 H 4.604375 3.445834 2.162518 2.791014 4.228949 17 H 4.045062 2.698986 2.146842 3.463871 4.642965 18 H 4.862356 4.633552 3.452399 2.150886 2.710812 19 H 4.923956 4.218342 2.778809 2.169929 3.457913 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438156 2.491033 0.000000 9 C 4.230051 4.593156 2.664204 0.000000 10 C 3.692111 5.303130 4.634350 2.885731 0.000000 11 H 2.134669 4.305262 5.003204 4.643448 2.658897 12 H 1.087818 2.463591 4.306867 5.315912 4.590134 13 S 4.886337 5.550771 4.091225 2.325775 3.115756 14 O 4.661723 5.871036 4.821992 2.870315 2.102886 15 O 4.859796 5.116008 3.822922 3.032003 4.155655 16 H 4.932096 5.557816 3.705850 1.083726 2.694780 17 H 4.870251 4.762434 2.443849 1.082702 3.966988 18 H 4.053637 5.925131 5.577732 3.951628 1.083277 19 H 4.614368 6.007210 4.921837 2.681966 1.084541 11 12 13 14 15 11 H 0.000000 12 H 2.495502 0.000000 13 S 4.880358 5.858337 0.000000 14 O 4.039483 5.575174 1.451821 0.000000 15 O 5.302688 5.729622 1.425876 2.613083 0.000000 16 H 4.934205 6.013919 2.545599 2.775218 3.624500 17 H 5.588999 5.929594 2.795986 3.705542 3.172045 18 H 2.462422 4.776211 3.811067 2.529668 4.809480 19 H 3.720827 5.570223 3.050918 2.159871 4.317382 16 17 18 19 16 H 0.000000 17 H 1.801030 0.000000 18 H 3.719860 5.028498 0.000000 19 H 2.098066 3.713212 1.811512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575413 0.8107981 0.6888952 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753672227688 -2.212914655036 -0.436798857260 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 -2.698043258145 -2.649307221177 1.023022139299 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 -0.925221253018 -0.633347382615 1.664253459340 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 -1.441350813336 1.887040832051 0.665873348814 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 -3.658294364487 2.217818494351 -0.941684547087 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 -5.250802481467 0.281512502016 -1.449094911028 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 -6.084041314966 -3.715825186877 -0.900520642735 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 -2.295507025400 -4.523743579922 1.774103239445 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 C9 Shell 9 SP 6 bf 27 - 30 1.282082805130 -1.172505145589 2.921886987763 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 C10 Shell 10 SP 6 bf 31 - 34 0.244366155422 3.820880731783 0.991320093694 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 H11 Shell 11 S 6 bf 35 - 35 -3.987390170529 4.104086428414 -1.702843556700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -6.919555378730 0.527407445879 -2.624090715660 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 S13 Shell 13 SPD 6 bf 37 - 45 3.903097046646 -0.528308845245 -0.546831940799 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 O14 Shell 14 SP 6 bf 46 - 49 3.339423866550 2.139676429030 -0.848757264503 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 O15 Shell 15 SP 6 bf 50 - 53 3.433668288250 -2.611856628676 -2.189657795519 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 54 - 54 2.352826198463 0.244980316415 3.940867002864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 1.719956916559 -3.074489931898 3.535789088471 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 H18 Shell 18 S 6 bf 56 - 56 0.109566321185 5.573854943336 -0.057256812100 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 1.675450086678 3.859041861310 2.457925207069 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 341.0652550677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825079690E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28018 -0.16935 0.37493 -0.15797 2 1PX 0.00949 0.07614 -0.03872 0.01536 -0.08770 3 1PY 0.00541 0.07248 -0.03901 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07868 5 2 C 1S 0.03680 0.30297 -0.16232 0.15002 -0.36707 6 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04002 7 1PY 0.01571 0.10460 -0.04556 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09728 0.38046 -0.12678 -0.27196 -0.30997 10 1PX 0.03426 -0.03685 0.04714 -0.15042 -0.04024 11 1PY 0.00678 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06819 0.38382 -0.10969 -0.27889 0.29208 14 1PX 0.02354 -0.01061 0.04871 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04587 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08855 17 5 C 1S 0.02355 0.30724 -0.15146 0.14489 0.38239 18 1PX 0.01037 0.03229 0.00478 -0.13180 0.03105 19 1PY -0.00767 -0.09033 0.05329 -0.10976 0.01348 20 1PZ 0.00674 0.04646 -0.01384 -0.05437 0.01745 21 6 C 1S 0.01505 0.27692 -0.16402 0.36625 0.17674 22 1PX 0.00851 0.09260 -0.04630 0.03902 0.04928 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06167 -0.03270 0.03947 -0.00471 25 7 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06411 26 8 H 1S 0.01327 0.09188 -0.05033 0.03754 -0.16769 27 9 C 1S 0.09889 0.18262 -0.02667 -0.30868 -0.30688 28 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 29 1PY 0.01571 0.03645 0.01517 -0.05434 0.02753 30 1PZ -0.04587 -0.04853 0.01271 0.04141 0.04128 31 10 C 1S 0.04408 0.20569 -0.00361 -0.33846 0.31399 32 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08910 33 1PY -0.02948 -0.08543 0.00445 0.08566 -0.03169 34 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04007 35 11 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 36 12 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 37 13 S 1S 0.62512 -0.05906 0.05839 0.03923 -0.00586 38 1PX -0.12199 -0.02339 -0.01400 0.03445 0.01738 39 1PY 0.01079 0.16724 0.42121 0.08143 -0.00054 40 1PZ -0.18344 0.09980 0.09832 -0.05425 -0.04742 41 1D 0 -0.02559 -0.00852 -0.03371 -0.01125 -0.00119 42 1D+1 0.01121 -0.00766 -0.00701 0.00485 0.00460 43 1D-1 0.04960 -0.02977 -0.05370 -0.00611 0.00755 44 1D+2 -0.08189 0.00796 -0.02461 -0.01971 -0.00526 45 1D-2 -0.00389 -0.01390 -0.03385 -0.00481 -0.00161 46 14 O 1S 0.39514 0.16915 0.59365 0.15451 0.03067 47 1PX 0.02486 -0.01492 0.04289 0.05876 -0.02199 48 1PY -0.23578 -0.03169 -0.17856 -0.06511 0.01467 49 1PZ 0.00749 0.03344 0.04030 -0.03086 0.00264 50 15 O 1S 0.47503 -0.28195 -0.47894 -0.02377 0.05900 51 1PX 0.02955 -0.02665 -0.03268 0.00838 0.00905 52 1PY 0.22481 -0.07531 -0.09056 0.00982 0.01410 53 1PZ 0.14904 -0.05982 -0.10117 -0.01354 -0.00149 54 16 H 1S 0.04547 0.07305 0.00803 -0.13946 -0.09544 55 17 H 1S 0.03503 0.05693 -0.01692 -0.10552 -0.14018 56 18 H 1S 0.01079 0.06885 -0.00174 -0.11759 0.14625 57 19 H 1S 0.02621 0.08192 0.01765 -0.15044 0.09582 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30188 0.27570 0.10344 -0.14676 0.19182 2 1PX 0.08466 -0.16802 -0.14117 0.00149 -0.04885 3 1PY -0.14293 0.05061 0.14543 0.10891 -0.12682 4 1PZ 0.09580 -0.12549 -0.13063 -0.02701 0.00519 5 2 C 1S 0.28026 -0.19861 -0.29884 0.04901 -0.12704 6 1PX -0.16265 -0.12120 -0.01989 0.15540 -0.18486 7 1PY -0.05311 -0.07510 0.18803 0.06584 -0.06201 8 1PZ -0.08802 -0.06445 -0.06073 0.09166 -0.09871 9 3 C 1S -0.13616 -0.18342 0.20361 0.16177 -0.13086 10 1PX -0.14826 0.22227 -0.01404 -0.04673 0.09431 11 1PY 0.01977 -0.00031 0.30596 -0.10003 0.13130 12 1PZ -0.08518 0.12750 -0.08084 0.02869 0.05404 13 4 C 1S 0.10887 -0.19992 0.21729 -0.14609 0.16044 14 1PX 0.13705 0.17437 0.10165 0.08222 -0.11980 15 1PY 0.14116 0.14449 -0.25719 -0.06327 0.03445 16 1PZ 0.04169 0.06550 0.14592 0.06734 -0.08915 17 5 C 1S -0.30084 -0.17141 -0.28634 -0.07348 0.10648 18 1PX 0.13935 -0.14440 0.05282 -0.15109 0.18571 19 1PY 0.06896 -0.04313 -0.17302 -0.07633 0.08888 20 1PZ 0.07016 -0.08815 0.08589 -0.08116 0.10132 21 6 C 1S -0.26365 0.30221 0.10914 0.16772 -0.18832 22 1PX -0.03377 -0.11955 -0.06544 -0.05364 0.07109 23 1PY -0.20568 -0.15400 -0.22696 0.06320 -0.09169 24 1PZ 0.03405 -0.03766 0.02126 -0.05287 0.07413 25 7 H 1S 0.15052 0.18170 0.05571 -0.11080 0.16353 26 8 H 1S 0.11609 -0.07446 -0.25268 0.02461 -0.06669 27 9 C 1S -0.33199 0.31789 -0.16510 -0.09023 0.23976 28 1PX 0.02959 0.09551 -0.07815 -0.16671 0.10615 29 1PY 0.00327 0.02338 0.14302 -0.01677 0.00501 30 1PZ 0.01045 0.05887 -0.08025 -0.02333 0.13812 31 10 C 1S 0.36728 0.27446 -0.15000 0.12079 -0.20911 32 1PX -0.01726 0.09133 -0.02568 0.14436 -0.10421 33 1PY -0.00272 0.05761 -0.17512 0.07433 -0.11821 34 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07159 35 11 H 1S -0.12569 -0.06555 -0.24986 -0.04251 0.05752 36 12 H 1S -0.12726 0.19353 0.05822 0.12451 -0.15391 37 13 S 1S -0.04024 0.03298 -0.00697 -0.41631 -0.31016 38 1PX 0.01674 -0.03053 -0.00520 -0.01563 -0.02092 39 1PY 0.00275 -0.03433 0.01493 -0.00277 -0.00062 40 1PZ -0.05382 0.07899 -0.02599 -0.08778 -0.00340 41 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 42 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 43 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 44 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 45 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 46 14 O 1S 0.05734 -0.05199 -0.03151 0.41802 0.29729 47 1PX -0.03522 -0.04909 0.00430 -0.07436 -0.01834 48 1PY 0.03717 0.03396 -0.03244 0.25307 0.15720 49 1PZ 0.00896 0.05786 -0.01114 -0.02187 -0.04157 50 15 O 1S 0.06571 -0.01847 -0.00126 0.40029 0.31367 51 1PX 0.00669 -0.00848 -0.00029 -0.03160 -0.03584 52 1PY 0.00565 -0.00715 0.00759 -0.14190 -0.15214 53 1PZ -0.01140 0.02218 -0.01049 -0.13647 -0.11187 54 16 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18002 55 17 H 1S -0.14841 0.15593 -0.17932 -0.06040 0.15028 56 18 H 1S 0.16776 0.13581 -0.17389 0.08565 -0.13451 57 19 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16429 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18477 0.01428 -0.02108 2 1PX 0.25915 0.12192 -0.10274 -0.04043 -0.13826 3 1PY 0.22780 -0.24828 -0.12713 -0.01215 -0.11633 4 1PZ 0.11133 0.14843 -0.04242 0.07613 -0.02687 5 2 C 1S -0.00620 0.07846 -0.18115 -0.00658 -0.00803 6 1PX -0.11178 -0.19914 -0.05143 -0.07875 0.04881 7 1PY 0.22486 -0.20049 0.18749 0.05286 -0.05403 8 1PZ -0.12766 -0.07264 -0.10219 0.08097 0.08925 9 3 C 1S -0.10236 -0.02697 0.20187 0.05863 0.02355 10 1PX -0.15142 0.08168 0.16005 -0.10874 -0.12608 11 1PY 0.05269 0.27298 -0.03028 0.07566 0.08706 12 1PZ -0.09880 -0.01192 0.05993 0.20846 -0.02680 13 4 C 1S -0.09189 -0.02706 -0.21227 -0.01081 0.06879 14 1PX -0.11644 0.17190 -0.10946 -0.11269 -0.09377 15 1PY -0.15452 -0.16599 -0.14002 0.01970 -0.13602 16 1PZ -0.02312 0.17010 -0.05927 0.21459 0.02852 17 5 C 1S -0.00557 0.08366 0.17286 0.01085 0.01849 18 1PX -0.00722 -0.23844 -0.00778 -0.08593 0.04003 19 1PY -0.27423 0.02785 0.20117 0.05547 0.01578 20 1PZ 0.07678 -0.16294 -0.07574 0.05897 0.05472 21 6 C 1S -0.03858 -0.03063 -0.19099 -0.01699 -0.01868 22 1PX 0.30360 0.01604 0.14048 -0.04013 -0.10134 23 1PY 0.00764 0.30611 -0.03166 0.03909 0.03065 24 1PZ 0.20124 -0.07348 0.09187 0.05559 -0.04727 25 7 H 1S -0.25527 0.03184 0.21004 0.02026 0.12020 26 8 H 1S -0.17605 0.10698 -0.24343 -0.02848 0.06250 27 9 C 1S 0.06814 -0.05981 -0.02747 0.04065 -0.01658 28 1PX 0.25319 0.06633 -0.26017 -0.09832 0.07594 29 1PY 0.02641 0.32443 0.11955 0.11919 -0.06328 30 1PZ 0.14570 -0.02013 -0.21398 0.22738 0.09508 31 10 C 1S 0.06474 -0.05331 0.01707 0.04891 -0.03256 32 1PX 0.22168 0.17263 0.20518 -0.07226 0.13495 33 1PY 0.15026 -0.20802 0.29069 0.13079 -0.00036 34 1PZ 0.09524 0.21580 -0.00985 0.19775 0.06729 35 11 H 1S -0.18350 0.11602 0.24060 0.03695 -0.00010 36 12 H 1S -0.25327 0.02633 -0.21268 -0.00535 0.07165 37 13 S 1S 0.03072 -0.00736 0.01927 -0.00647 0.07338 38 1PX 0.00192 -0.06357 -0.04072 0.39719 0.22149 39 1PY -0.03499 0.00453 -0.02760 0.18219 -0.30994 40 1PZ 0.08732 0.08971 -0.00890 -0.21499 -0.00496 41 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01555 42 1D+1 -0.00336 -0.00290 0.00068 -0.01493 -0.01176 43 1D-1 0.01246 0.01549 0.00857 -0.01635 0.06066 44 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01040 45 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02735 46 14 O 1S 0.01549 -0.02772 0.00328 -0.09497 0.27026 47 1PX -0.02266 -0.07668 -0.04004 0.45799 0.05677 48 1PY 0.06265 -0.00537 0.04540 -0.12522 0.48177 49 1PZ 0.09598 0.13692 0.01595 -0.15938 -0.00973 50 15 O 1S 0.00681 0.05620 -0.05058 0.08530 -0.25810 51 1PX 0.00314 -0.04403 -0.01649 0.29469 0.30338 52 1PY -0.02291 -0.05166 0.05081 0.00583 0.20709 53 1PZ 0.04022 0.00126 0.03778 -0.26844 0.35888 54 16 H 1S 0.18853 0.14151 -0.11888 0.11852 0.02532 55 17 H 1S 0.07796 -0.21223 -0.17338 -0.02488 0.06889 56 18 H 1S 0.07235 -0.22058 0.18061 0.03610 -0.04288 57 19 H 1S 0.19354 0.16451 0.10399 0.08803 0.09191 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03194 0.05398 -0.04947 0.00716 2 1PX -0.17866 0.23995 0.09803 0.12997 -0.09953 3 1PY -0.04141 0.11257 0.13240 0.02556 0.33997 4 1PZ -0.10192 0.12754 0.00214 0.02960 -0.01313 5 2 C 1S 0.02377 0.05966 -0.02717 0.05497 0.06996 6 1PX 0.18485 -0.11689 -0.03916 -0.06126 0.08362 7 1PY 0.06894 0.40582 0.02042 -0.12805 -0.03325 8 1PZ 0.10003 -0.17740 -0.07190 -0.05219 0.21982 9 3 C 1S 0.03931 0.04621 -0.03068 0.01776 -0.04985 10 1PX -0.21365 -0.15733 0.19036 0.15521 -0.01936 11 1PY -0.03507 -0.03196 -0.13919 0.07404 -0.14792 12 1PZ -0.14805 -0.08089 0.08458 0.01861 0.20628 13 4 C 1S 0.02345 -0.04403 -0.02538 -0.01001 -0.05467 14 1PX -0.17790 0.17301 0.15874 -0.01766 -0.13880 15 1PY -0.12355 0.06544 0.24165 -0.02051 0.22696 16 1PZ -0.05115 0.06958 0.03761 -0.13014 0.01355 17 5 C 1S 0.01946 -0.06579 0.01682 -0.06878 0.04245 18 1PX 0.14707 -0.06092 -0.08305 0.07922 0.08200 19 1PY 0.17234 0.40626 -0.01148 -0.10180 0.18469 20 1PZ 0.06739 -0.17331 -0.05847 0.00141 0.14729 21 6 C 1S -0.03620 -0.03056 0.01379 0.05908 0.02612 22 1PX -0.20462 -0.23915 0.18041 -0.03966 -0.03044 23 1PY -0.11157 -0.06665 -0.04195 0.00135 -0.28763 24 1PZ -0.09228 -0.14953 0.11781 -0.08934 0.20255 25 7 H 1S 0.11423 -0.17798 -0.09175 -0.11138 -0.13535 26 8 H 1S 0.02136 -0.29557 -0.05240 0.08176 0.12641 27 9 C 1S -0.06369 0.02050 -0.01739 0.02973 -0.02586 28 1PX 0.20498 0.13066 -0.18682 -0.00448 -0.06033 29 1PY 0.00257 0.02104 -0.13448 0.43046 0.38980 30 1PZ 0.02509 0.09363 -0.20408 -0.08188 0.05956 31 10 C 1S -0.02745 -0.02140 0.01517 -0.03231 -0.04342 32 1PX 0.13819 -0.11001 -0.10609 -0.15903 0.01860 33 1PY 0.10659 -0.08608 -0.26429 0.25759 -0.12940 34 1PZ 0.09385 -0.08806 0.07914 -0.37962 0.16335 35 11 H 1S 0.09217 0.29313 0.02063 -0.10800 0.09915 36 12 H 1S 0.13022 0.17881 -0.15486 0.09503 -0.07939 37 13 S 1S 0.07589 -0.00170 0.08336 0.05284 -0.02533 38 1PX 0.04411 0.00839 0.24942 0.12824 -0.11598 39 1PY 0.07944 -0.05550 -0.06341 -0.05517 -0.05340 40 1PZ 0.34094 -0.00660 0.24276 0.13861 -0.02364 41 1D 0 -0.04884 0.00614 -0.04650 -0.01242 0.00823 42 1D+1 -0.01743 0.00050 -0.03381 -0.02082 0.01473 43 1D-1 0.01010 0.00270 0.02945 0.00887 0.02581 44 1D+2 -0.04062 0.00252 -0.05452 -0.01555 0.00855 45 1D-2 -0.00598 0.00169 0.00105 0.00289 0.00701 46 14 O 1S -0.08598 0.05092 0.05635 0.05410 0.03582 47 1PX 0.12503 -0.02937 0.23421 0.11558 -0.12706 48 1PY -0.12775 0.06865 0.09118 0.10292 0.05872 49 1PZ 0.40025 -0.05094 0.28488 0.05771 0.02350 50 15 O 1S 0.20935 -0.04085 0.06793 0.02773 -0.06070 51 1PX -0.03623 0.02999 0.24967 0.14119 -0.10618 52 1PY -0.37231 0.03605 -0.27028 -0.14054 0.12741 53 1PZ 0.02248 0.05637 0.17381 0.10491 0.08065 54 16 H 1S 0.07337 0.09710 -0.20751 0.17891 0.18923 55 17 H 1S 0.00471 0.02795 0.00592 -0.28427 -0.27239 56 18 H 1S 0.01229 -0.01758 -0.18788 0.29798 -0.17258 57 19 H 1S 0.12417 -0.11247 -0.01207 -0.27504 0.09302 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00164 -0.03049 -0.00689 0.01487 0.00819 2 1PX -0.11071 0.28667 -0.07790 -0.02814 -0.05025 3 1PY -0.03922 0.07555 0.01365 0.31419 0.07628 4 1PZ 0.32506 0.08940 0.24444 -0.01785 0.02509 5 2 C 1S -0.02771 -0.00490 -0.00713 -0.01802 -0.00694 6 1PX -0.25215 -0.22489 -0.18173 -0.06694 -0.02084 7 1PY 0.09000 -0.15412 0.06963 -0.30204 -0.05380 8 1PZ 0.17333 -0.21053 0.14180 0.10410 0.06671 9 3 C 1S 0.02283 -0.05795 -0.00767 0.00237 0.01047 10 1PX -0.08802 0.26406 0.00375 0.03808 -0.01316 11 1PY 0.08961 0.09199 -0.01521 0.34541 0.09018 12 1PZ 0.21232 0.04255 0.10917 -0.05561 -0.02376 13 4 C 1S 0.02279 0.06338 0.00113 0.01128 0.01116 14 1PX -0.14898 -0.27708 -0.01793 0.11989 0.10694 15 1PY 0.06820 -0.04914 -0.01516 -0.28991 -0.06182 16 1PZ 0.27282 -0.08628 -0.15364 0.15397 0.04626 17 5 C 1S -0.03335 0.00307 0.00503 -0.01065 -0.01873 18 1PX -0.22441 0.26399 0.03543 -0.10745 -0.08861 19 1PY -0.01657 0.07997 -0.01517 0.25271 0.05090 20 1PZ 0.25882 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0.00155 -0.00171 -0.40628 -0.21801 0.10902 44 1D+2 0.00052 0.00422 0.55136 -0.40277 -0.51228 45 1D-2 -0.00149 0.00482 -0.00969 0.05319 -0.42963 46 14 O 1S 0.00081 -0.00128 0.06209 0.00323 -0.05331 47 1PX 0.00051 -0.00771 0.08303 -0.04254 0.00643 48 1PY -0.00024 -0.00324 -0.17071 -0.01520 0.15378 49 1PZ -0.00020 0.00426 0.11897 0.03331 -0.01169 50 15 O 1S -0.00032 0.00243 0.06194 0.00273 -0.04893 51 1PX 0.00052 -0.00564 0.10588 -0.07095 -0.04427 52 1PY 0.00031 0.00094 0.06571 -0.01461 -0.11425 53 1PZ -0.00066 0.00869 0.19189 0.05080 -0.06024 54 16 H 1S -0.02273 -0.38519 -0.00162 0.00434 -0.00679 55 17 H 1S 0.09215 -0.44227 0.00070 0.00304 -0.00267 56 18 H 1S -0.10244 0.10519 -0.00095 -0.00006 0.00051 57 19 H 1S 0.03137 0.20925 -0.00228 -0.00070 -0.00206 56 57 V V Eigenvalues -- 0.30520 0.33598 1 1 C 1S 0.00029 -0.00014 2 1PX 0.00025 -0.00016 3 1PY -0.00018 0.00002 4 1PZ 0.00003 -0.00015 5 2 C 1S 0.00013 0.00050 6 1PX 0.00075 -0.00029 7 1PY 0.00034 0.00014 8 1PZ 0.00039 0.00043 9 3 C 1S 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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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808465 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645449 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621915 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826404 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848867 Mulliken charges: 1 1 C -0.058294 2 C -0.243016 3 C 0.191560 4 C -0.141922 5 C -0.079275 6 C -0.209057 7 H 0.142547 8 H 0.161786 9 C -0.529628 10 C -0.101469 11 H 0.143517 12 H 0.153603 13 S 1.191535 14 O -0.645449 15 O -0.621915 16 H 0.173329 17 H 0.173596 18 H 0.147420 19 H 0.151133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081230 3 C 0.191560 4 C -0.141922 5 C 0.064241 6 C -0.055454 9 C -0.182704 10 C 0.197084 13 S 1.191535 14 O -0.645449 15 O -0.621915 APT charges: 1 1 C -0.058294 2 C -0.243016 3 C 0.191560 4 C -0.141922 5 C -0.079275 6 C -0.209057 7 H 0.142547 8 H 0.161786 9 C -0.529628 10 C -0.101469 11 H 0.143517 12 H 0.153603 13 S 1.191535 14 O -0.645449 15 O -0.621915 16 H 0.173329 17 H 0.173596 18 H 0.147420 19 H 0.151133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081230 3 C 0.191560 4 C -0.141922 5 C 0.064241 6 C -0.055454 9 C -0.182704 10 C 0.197084 13 S 1.191535 14 O -0.645449 15 O -0.621915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3981 Z= 2.4957 Tot= 2.8933 N-N= 3.410652550677D+02 E-N=-6.107105483399D+02 KE=-3.438860095917D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910259 2 O -1.097433 -1.073336 3 O -1.081540 -0.901471 4 O -1.015901 -1.014807 5 O -0.989766 -1.004419 6 O -0.902937 -0.910540 7 O -0.846326 -0.860952 8 O -0.773033 -0.778209 9 O -0.746396 -0.663256 10 O -0.713353 -0.678512 11 O -0.633005 -0.623532 12 O -0.610606 -0.581182 13 O -0.591272 -0.608800 14 O -0.564101 -0.457051 15 O -0.542227 -0.411879 16 O -0.534582 -0.438527 17 O -0.527144 -0.524047 18 O -0.517156 -0.439447 19 O -0.510292 -0.510862 20 O -0.496222 -0.483934 21 O -0.478659 -0.444144 22 O -0.454125 -0.442670 23 O -0.439605 -0.332760 24 O -0.433488 -0.429645 25 O -0.424429 -0.287683 26 O -0.399859 -0.381522 27 O -0.378272 -0.372099 28 O -0.341872 -0.293127 29 O -0.310617 -0.335628 30 V -0.035469 -0.293171 31 V -0.008131 -0.172484 32 V 0.022673 -0.138769 33 V 0.031838 -0.272284 34 V 0.045125 -0.197304 35 V 0.093211 -0.224271 36 V 0.104196 -0.046673 37 V 0.140924 -0.216700 38 V 0.143111 -0.210923 39 V 0.158659 -0.229721 40 V 0.169284 -0.198196 41 V 0.181686 -0.213874 42 V 0.187311 -0.207653 43 V 0.193704 -0.211951 44 V 0.206813 -0.223419 45 V 0.208165 -0.236796 46 V 0.212827 -0.253337 47 V 0.214349 -0.248329 48 V 0.214703 -0.242255 49 V 0.223193 -0.221076 50 V 0.224976 -0.220843 51 V 0.226759 -0.233533 52 V 0.233127 -0.242225 53 V 0.284575 -0.064578 54 V 0.294011 -0.120919 55 V 0.300053 -0.096022 56 V 0.305203 -0.103163 57 V 0.335980 -0.038830 Total kinetic energy from orbitals=-3.438860095917D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.483 5.271 124.271 19.021 1.581 50.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001856 0.000002406 -0.000003136 2 6 0.000003365 0.000001753 0.000002291 3 6 -0.000013794 0.000004880 -0.000002065 4 6 -0.000014772 -0.000016468 -0.000001338 5 6 0.000003999 0.000001045 0.000003239 6 6 -0.000001682 -0.000003421 0.000000411 7 1 -0.000000176 0.000000028 0.000000183 8 1 -0.000000443 -0.000000011 0.000000795 9 6 0.000015338 -0.000000672 -0.000006895 10 6 0.000019306 0.000005907 -0.000004876 11 1 0.000000170 -0.000000087 -0.000000346 12 1 0.000000430 -0.000000175 -0.000000043 13 16 0.000005879 -0.000016005 0.000001973 14 8 -0.000006513 0.000021736 0.000001180 15 8 -0.000000420 -0.000000968 -0.000001752 16 1 -0.000002461 -0.000000497 0.000004684 17 1 -0.000003110 -0.000001793 0.000004853 18 1 -0.000002369 0.000003484 0.000000723 19 1 -0.000000892 -0.000001140 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021736 RMS 0.000006498 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 0.2658 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 -2.557522 -1.160443 -0.210888 2 6 0 -1.468567 -1.391599 0.562218 3 6 0 -0.531023 -0.325668 0.897322 4 6 0 -0.802535 1.003942 0.369986 5 6 0 -1.974699 1.182649 -0.477591 6 6 0 -2.819895 0.158097 -0.745789 7 1 0 -3.261250 -1.956372 -0.455265 8 1 0 -1.256250 -2.383531 0.959775 9 6 0 0.648476 -0.611553 1.552396 10 6 0 0.104746 2.022320 0.532848 11 1 0 -2.148888 2.180901 -0.879994 12 1 0 -3.703261 0.290322 -1.366583 13 16 0 2.019298 -0.269542 -0.262571 14 8 0 1.709783 1.146750 -0.421469 15 8 0 1.773687 -1.370196 -1.137780 16 1 0 1.201923 0.136751 2.108413 17 1 0 0.876768 -1.618833 1.877994 18 1 0 0.039695 2.945237 -0.031381 19 1 0 0.842541 2.051528 1.328307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355341 0.000000 3 C 2.455947 1.458592 0.000000 4 C 2.846394 2.493826 1.455907 0.000000 5 C 2.429176 2.822079 2.499922 1.457496 0.000000 6 C 1.446895 2.436909 2.858807 2.455637 1.354989 7 H 1.090163 2.137277 3.455839 3.935706 3.392516 8 H 2.135346 1.089522 2.182808 3.468239 3.911500 9 C 3.699848 2.463898 1.379156 2.472519 3.771082 10 C 4.215542 3.759125 2.459693 1.373599 2.459701 11 H 3.432093 3.912233 3.472639 2.181822 1.090310 12 H 2.180153 3.397497 3.945605 3.455306 2.138803 13 S 4.663009 3.755594 2.802256 3.159846 4.255245 14 O 4.855654 4.184825 2.988049 2.637904 3.685085 15 O 4.434241 3.660964 3.247209 3.814028 4.582932 16 H 4.603835 3.443558 2.164181 2.791416 4.227559 17 H 4.045725 2.698795 2.148457 3.460216 4.639822 18 H 4.861519 4.629833 3.447757 2.153850 2.713596 19 H 4.924054 4.217017 2.779116 2.173036 3.457320 6 7 8 9 10 6 C 0.000000 7 H 2.179490 0.000000 8 H 3.437122 2.490949 0.000000 9 C 4.231267 4.596216 2.668161 0.000000 10 C 3.696453 5.304365 4.630993 2.876180 0.000000 11 H 2.135416 4.305203 5.001559 4.641074 2.664607 12 H 1.087751 2.464448 4.306888 5.317088 4.594406 13 S 4.882024 5.546775 4.085620 2.300050 3.090442 14 O 4.647645 5.860178 4.813322 2.848534 2.062399 15 O 4.856988 5.114687 3.821924 3.013086 4.133464 16 H 4.931729 5.556395 3.703216 1.084167 2.691017 17 H 4.868987 4.762481 2.444924 1.082933 3.957705 18 H 4.056573 5.924667 5.572937 3.940776 1.083679 19 H 4.615235 6.007120 4.920415 2.679530 1.085334 11 12 13 14 15 11 H 0.000000 12 H 2.495423 0.000000 13 S 4.874387 5.854909 0.000000 14 O 4.021077 5.561273 1.458400 0.000000 15 O 5.297484 5.727707 1.427500 2.617671 0.000000 16 H 4.933261 6.013320 2.540618 2.770979 3.624304 17 H 5.585612 5.928643 2.776325 3.691869 3.156134 18 H 2.468653 4.779232 3.782470 2.485139 4.780565 19 H 3.720480 5.570331 3.050085 2.152312 4.319354 16 17 18 19 16 H 0.000000 17 H 1.800249 0.000000 18 H 3.717134 5.017682 0.000000 19 H 2.098593 3.711453 1.814394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663556 0.8141622 0.6909984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4310049129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.078130 0.017442 0.037561 Rot= 1.000000 0.000027 -0.000017 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) = -0.558069745438E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149432 0.000238302 -0.000064878 2 6 0.000204409 0.000174496 0.000192192 3 6 -0.000365351 0.000152158 -0.000565714 4 6 -0.000173991 -0.000789736 -0.000287392 5 6 0.000411853 0.000044557 0.000202615 6 6 -0.000027911 -0.000193947 0.000126777 7 1 0.000001448 0.000005568 0.000007799 8 1 0.000001553 0.000008240 0.000005787 9 6 0.001614849 0.000012634 -0.001425270 10 6 0.002427678 -0.000864629 -0.001287149 11 1 0.000023154 -0.000003840 0.000006906 12 1 0.000003712 0.000014259 0.000013753 13 16 -0.001195531 -0.000242727 0.001944179 14 8 -0.002418942 0.001298233 0.001139113 15 8 -0.000261608 0.000300347 0.000122998 16 1 -0.000099623 -0.000089761 0.000047999 17 1 0.000037508 -0.000010310 -0.000067998 18 1 0.000154709 -0.000116586 -0.000118649 19 1 -0.000188483 0.000062741 0.000006932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427678 RMS 0.000713343 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 = 0.000003077 at pt 43 Maximum DWI gradient std dev = 0.071736947 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # 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 -2.558177 -1.159083 -0.210945 2 6 0 -1.467822 -1.390309 0.563268 3 6 0 -0.531870 -0.325079 0.893780 4 6 0 -0.801740 0.999524 0.367822 5 6 0 -1.972229 1.182455 -0.476320 6 6 0 -2.819862 0.157465 -0.744809 7 1 0 -3.261084 -1.956062 -0.454501 8 1 0 -1.256049 -2.382378 0.960511 9 6 0 0.660189 -0.611341 1.538989 10 6 0 0.122757 2.013165 0.521094 11 1 0 -2.146653 2.180606 -0.878657 12 1 0 -3.703099 0.291974 -1.365172 13 16 0 2.015220 -0.269376 -0.256180 14 8 0 1.694151 1.153395 -0.413593 15 8 0 1.771956 -1.368298 -1.137063 16 1 0 1.198126 0.134520 2.113697 17 1 0 0.882861 -1.619228 1.867468 18 1 0 0.060403 2.932570 -0.049921 19 1 0 0.837519 2.053486 1.337615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357110 0.000000 3 C 2.453956 1.456008 0.000000 4 C 2.842469 2.488607 1.450528 0.000000 5 C 2.428284 2.820334 2.494887 1.454676 0.000000 6 C 1.444572 2.436120 2.855298 2.453533 1.356898 7 H 1.090216 2.138157 3.453487 3.931930 3.392921 8 H 2.136422 1.089427 2.182056 3.463371 3.909659 9 C 3.704075 2.467236 1.385369 2.470578 3.769456 10 C 4.217398 3.757040 2.456586 1.380455 2.464524 11 H 3.430556 3.910421 3.468070 2.181159 1.090231 12 H 2.179140 3.397855 3.942120 3.452793 2.139843 13 S 4.659355 3.749608 2.795206 3.151944 4.249238 14 O 4.844680 4.174058 2.974942 2.619878 3.667032 15 O 4.433003 3.658930 3.243492 3.807252 4.578410 16 H 4.602954 3.440379 2.166175 2.792091 4.225814 17 H 4.046267 2.697972 2.150431 3.456108 4.636195 18 H 4.860506 4.625879 3.442911 2.157422 2.715936 19 H 4.924367 4.215914 2.780249 2.176811 3.455971 6 7 8 9 10 6 C 0.000000 7 H 2.178520 0.000000 8 H 3.435758 2.490816 0.000000 9 C 4.232913 4.599854 2.672673 0.000000 10 C 3.702045 5.306310 4.627634 2.865829 0.000000 11 H 2.136404 4.305099 4.999654 4.638787 2.671622 12 H 1.087681 2.465434 4.306856 5.318685 4.599747 13 S 4.878418 5.542889 4.079990 2.275012 3.065219 14 O 4.634425 5.850192 4.805574 2.827711 2.020427 15 O 4.854545 5.113007 3.820600 2.995040 4.111403 16 H 4.931106 5.554342 3.699674 1.084423 2.687398 17 H 4.867318 4.762066 2.445384 1.083198 3.947754 18 H 4.059557 5.924076 5.568006 3.929845 1.084090 19 H 4.616039 6.007220 4.919565 2.678301 1.085918 11 12 13 14 15 11 H 0.000000 12 H 2.495225 0.000000 13 S 4.869402 5.851850 0.000000 14 O 4.002902 5.547780 1.467018 0.000000 15 O 5.293107 5.725798 1.429252 2.624575 0.000000 16 H 4.932362 6.012431 2.539112 2.769719 3.627007 17 H 5.581926 5.927367 2.759387 3.680879 3.143352 18 H 2.474541 4.781902 3.757168 2.442715 4.754867 19 H 3.719315 5.570026 3.053334 2.147257 4.325021 16 17 18 19 16 H 0.000000 17 H 1.798792 0.000000 18 H 3.715473 5.007163 0.000000 19 H 2.101135 3.711014 1.817128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746024 0.8172652 0.6928885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7636377455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000218 -0.000118 -0.000106 Rot= 1.000000 0.000021 -0.000001 0.000034 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) = -0.620643731918E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293246 0.000485840 -0.000111812 2 6 0.000358455 0.000409478 0.000398856 3 6 -0.000608715 0.000240680 -0.001200050 4 6 -0.000144265 -0.001578423 -0.000676660 5 6 0.000834117 0.000042768 0.000469540 6 6 -0.000044929 -0.000359236 0.000292214 7 1 0.000006963 0.000008668 0.000014715 8 1 0.000005617 0.000023854 0.000013845 9 6 0.003648344 0.000088336 -0.003622516 10 6 0.005664757 -0.002427458 -0.003259824 11 1 0.000051718 -0.000007631 0.000027504 12 1 0.000005756 0.000036329 0.000029572 13 16 -0.002930285 -0.000326567 0.004754463 14 8 -0.005989485 0.003007856 0.002961912 15 8 -0.000644908 0.000670748 0.000280634 16 1 -0.000171390 -0.000135555 0.000109664 17 1 0.000121275 -0.000008081 -0.000214031 18 1 0.000436955 -0.000273006 -0.000375168 19 1 -0.000306734 0.000101399 0.000107143 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989485 RMS 0.001718824 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 = 0.000004417 at pt 68 Maximum DWI gradient std dev = 0.039508530 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53134 # 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 -2.558978 -1.157624 -0.211183 2 6 0 -1.466979 -1.388934 0.564433 3 6 0 -0.533311 -0.324372 0.890067 4 6 0 -0.801526 0.994804 0.365667 5 6 0 -1.969799 1.182370 -0.474792 6 6 0 -2.819931 0.156533 -0.743841 7 1 0 -3.260747 -1.955901 -0.453985 8 1 0 -1.255746 -2.381259 0.961039 9 6 0 0.671989 -0.610939 1.526045 10 6 0 0.141382 2.004104 0.509397 11 1 0 -2.144603 2.180260 -0.877364 12 1 0 -3.702811 0.293485 -1.364076 13 16 0 2.011483 -0.269611 -0.250047 14 8 0 1.678656 1.161044 -0.405749 15 8 0 1.770269 -1.366806 -1.136465 16 1 0 1.193151 0.132032 2.120068 17 1 0 0.887859 -1.619345 1.858393 18 1 0 0.079123 2.920986 -0.066633 19 1 0 0.830776 2.056848 1.347550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359245 0.000000 3 C 2.451610 1.452951 0.000000 4 C 2.838017 2.482849 1.444700 0.000000 5 C 2.427385 2.818585 2.489299 1.451350 0.000000 6 C 1.441815 2.435267 2.851238 2.451054 1.359211 7 H 1.090265 2.139213 3.450692 3.927628 3.393483 8 H 2.137710 1.089324 2.181223 3.458119 3.907805 9 C 3.708905 2.470862 1.392601 2.469034 3.768070 10 C 4.219918 3.755338 2.453960 1.388676 2.470012 11 H 3.428844 3.908593 3.463128 2.180434 1.090139 12 H 2.177896 3.398327 3.938101 3.449828 2.141091 13 S 4.656092 3.743790 2.789056 3.144974 4.243744 14 O 4.834420 4.163971 2.962835 2.602694 3.649170 15 O 4.431961 3.656955 3.240367 3.801017 4.574300 16 H 4.601784 3.436514 2.168381 2.793032 4.223833 17 H 4.046853 2.696792 2.152751 3.451959 4.632448 18 H 4.859582 4.622130 3.438415 2.161621 2.717988 19 H 4.924724 4.215016 2.782127 2.180926 3.453818 6 7 8 9 10 6 C 0.000000 7 H 2.177318 0.000000 8 H 3.434193 2.490633 0.000000 9 C 4.234962 4.603896 2.677579 0.000000 10 C 3.708571 5.308882 4.624647 2.855446 0.000000 11 H 2.137608 4.304980 4.997725 4.636848 2.679527 12 H 1.087623 2.466460 4.306802 5.320682 4.605858 13 S 4.875243 5.539095 4.074380 2.250612 3.040364 14 O 4.621756 5.840837 4.798618 2.808047 1.977739 15 O 4.852283 5.111158 3.819084 2.977669 4.089641 16 H 4.930254 5.551795 3.695549 1.084656 2.684238 17 H 4.865498 4.761439 2.445568 1.083484 3.937817 18 H 4.062674 5.923580 5.563434 3.919517 1.084601 19 H 4.616576 6.007349 4.919325 2.678462 1.086530 11 12 13 14 15 11 H 0.000000 12 H 2.494958 0.000000 13 S 4.865022 5.849041 0.000000 14 O 3.984787 5.534548 1.477088 0.000000 15 O 5.289143 5.723895 1.430999 2.632938 0.000000 16 H 4.931576 6.011303 2.539376 2.770258 3.631058 17 H 5.578279 5.926000 2.744054 3.671819 3.132347 18 H 2.480104 4.784364 3.734644 2.402270 4.731773 19 H 3.717304 5.569180 3.059214 2.143693 4.332941 16 17 18 19 16 H 0.000000 17 H 1.796941 0.000000 18 H 3.714968 4.997438 0.000000 19 H 2.105472 3.711955 1.819789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823180 0.8201924 0.6946182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0709014739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 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) = -0.746904432964E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530203 0.000842831 -0.000225131 2 6 0.000576240 0.000760763 0.000708142 3 6 -0.001083194 0.000371068 -0.002075255 4 6 -0.000248635 -0.002683236 -0.001199081 5 6 0.001371214 0.000058084 0.000918127 6 6 -0.000096675 -0.000665708 0.000511343 7 1 0.000019458 0.000007973 0.000017392 8 1 0.000013819 0.000045160 0.000019579 9 6 0.006378110 0.000264071 -0.006510129 10 6 0.010234785 -0.004582258 -0.005976815 11 1 0.000087142 -0.000015614 0.000053576 12 1 0.000014084 0.000062308 0.000040254 13 16 -0.004951976 -0.000777333 0.008358941 14 8 -0.010803156 0.005817554 0.005442968 15 8 -0.001157041 0.000965351 0.000420253 16 1 -0.000293311 -0.000189689 0.000243378 17 1 0.000196780 -0.000001881 -0.000364352 18 1 0.000760584 -0.000468908 -0.000662380 19 1 -0.000488024 0.000189463 0.000279188 ------------------------------------------------------------------- Cartesian Forces: Max 0.010803156 RMS 0.003090447 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 = 0.000004740 at pt 68 Maximum DWI gradient std dev = 0.017372998 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.79702 # 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 -2.559924 -1.156081 -0.211580 2 6 0 -1.466048 -1.387501 0.565713 3 6 0 -0.535251 -0.323669 0.886247 4 6 0 -0.801825 0.989904 0.363469 5 6 0 -1.967406 1.182407 -0.473039 6 6 0 -2.820094 0.155330 -0.742882 7 1 0 -3.260270 -1.955869 -0.453683 8 1 0 -1.255402 -2.380201 0.961404 9 6 0 0.683780 -0.610407 1.513599 10 6 0 0.160530 1.995146 0.497759 11 1 0 -2.142719 2.179883 -0.876138 12 1 0 -3.702405 0.294873 -1.363279 13 16 0 2.008074 -0.270199 -0.244156 14 8 0 1.663290 1.169582 -0.397945 15 8 0 1.768617 -1.365638 -1.135959 16 1 0 1.187308 0.129306 2.127084 17 1 0 0.891991 -1.619277 1.850493 18 1 0 0.096028 2.910476 -0.081626 19 1 0 0.822618 2.061326 1.357584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361728 0.000000 3 C 2.448966 1.449435 0.000000 4 C 2.833169 2.476722 1.438692 0.000000 5 C 2.426512 2.816876 2.483343 1.447544 0.000000 6 C 1.438669 2.434377 2.846755 2.448252 1.361902 7 H 1.090303 2.140431 3.447495 3.922917 3.394208 8 H 2.139192 1.089219 2.180273 3.452661 3.905989 9 C 3.714245 2.474696 1.400652 2.467958 3.766922 10 C 4.223063 3.754021 2.451926 1.398095 2.476107 11 H 3.427003 3.906795 3.457995 2.179604 1.090038 12 H 2.176452 3.398924 3.933679 3.446461 2.142537 13 S 4.653219 3.738150 2.783733 3.138885 4.238737 14 O 4.824828 4.154523 2.951700 2.586276 3.631495 15 O 4.431101 3.655026 3.237719 3.795265 4.570543 16 H 4.600360 3.432037 2.170730 2.794211 4.221597 17 H 4.047520 2.695316 2.155316 3.447910 4.628649 18 H 4.858791 4.618629 3.434384 2.166298 2.719778 19 H 4.924994 4.214197 2.784631 2.185183 3.450785 6 7 8 9 10 6 C 0.000000 7 H 2.175903 0.000000 8 H 3.432459 2.490387 0.000000 9 C 4.237357 4.608253 2.682819 0.000000 10 C 3.715943 5.312028 4.622066 2.845106 0.000000 11 H 2.139021 4.304862 4.995825 4.635263 2.688248 12 H 1.087583 2.467528 4.306739 5.323023 4.612663 13 S 4.872475 5.535416 4.068876 2.226925 3.015898 14 O 4.609601 5.832066 4.792447 2.789588 1.934458 15 O 4.850167 5.109166 3.817454 2.960980 4.068150 16 H 4.929164 5.548807 3.690971 1.084933 2.681479 17 H 4.863580 4.760651 2.445564 1.083821 3.927974 18 H 4.065939 5.923216 5.559276 3.909836 1.085208 19 H 4.616723 6.007373 4.919582 2.679883 1.087217 11 12 13 14 15 11 H 0.000000 12 H 2.494632 0.000000 13 S 4.861212 5.846478 0.000000 14 O 3.966747 5.521563 1.488455 0.000000 15 O 5.285525 5.721979 1.432703 2.642556 0.000000 16 H 4.930851 6.009936 2.540873 2.772094 3.635963 17 H 5.574729 5.924591 2.730056 3.664439 3.122771 18 H 2.485358 4.786660 3.714705 2.363700 4.711086 19 H 3.714404 5.567700 3.067064 2.140985 4.342436 16 17 18 19 16 H 0.000000 17 H 1.794786 0.000000 18 H 3.715400 4.988517 0.000000 19 H 2.111357 3.714109 1.822173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895156 0.8229513 0.6961928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3555424721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 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) = -0.955769638773E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-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 -0.000879906 0.001314884 -0.000410926 2 6 0.000866120 0.001202622 0.001132526 3 6 -0.001804567 0.000460904 -0.003170626 4 6 -0.000521879 -0.004037034 -0.001892644 5 6 0.002010150 0.000126924 0.001547897 6 6 -0.000189753 -0.001137742 0.000786559 7 1 0.000039316 0.000002919 0.000014741 8 1 0.000024216 0.000068339 0.000020812 9 6 0.009698775 0.000505986 -0.009891307 10 6 0.016068518 -0.007242902 -0.009351268 11 1 0.000126985 -0.000026945 0.000081201 12 1 0.000029151 0.000091186 0.000043535 13 16 -0.007099118 -0.001736659 0.012612700 14 8 -0.016719973 0.009833253 0.008473736 15 8 -0.001787423 0.001166270 0.000540180 16 1 -0.000465457 -0.000262314 0.000430087 17 1 0.000263227 0.000007618 -0.000514028 18 1 0.001092469 -0.000677622 -0.000950929 19 1 -0.000750851 0.000340313 0.000497756 ------------------------------------------------------------------- Cartesian Forces: Max 0.016719973 RMS 0.004790736 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 = 0.000003857 at pt 69 Maximum DWI gradient std dev = 0.009308995 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06273 # 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 -2.560999 -1.154477 -0.212090 2 6 0 -1.465048 -1.386044 0.567089 3 6 0 -0.537508 -0.323113 0.882393 4 6 0 -0.802482 0.985004 0.361165 5 6 0 -1.965052 1.182563 -0.471109 6 6 0 -2.820332 0.153917 -0.741922 7 1 0 -3.259683 -1.955940 -0.453544 8 1 0 -1.255061 -2.379231 0.961637 9 6 0 0.695453 -0.609806 1.501611 10 6 0 0.180076 1.986236 0.486161 11 1 0 -2.140965 2.179494 -0.874999 12 1 0 -3.701899 0.296170 -1.362736 13 16 0 2.004943 -0.271083 -0.238449 14 8 0 1.648016 1.178890 -0.390189 15 8 0 1.766979 -1.364712 -1.135520 16 1 0 1.180933 0.126354 2.134289 17 1 0 0.895547 -1.619126 1.843388 18 1 0 0.111360 2.900919 -0.095098 19 1 0 0.813309 2.066681 1.367253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364497 0.000000 3 C 2.446135 1.445534 0.000000 4 C 2.828142 2.470480 1.432851 0.000000 5 C 2.425696 2.815244 2.477278 1.443357 0.000000 6 C 1.435226 2.433472 2.842049 2.445246 1.364901 7 H 1.090322 2.141772 3.443993 3.918002 3.395082 8 H 2.140825 1.089120 2.179170 3.447241 3.904257 9 C 3.719936 2.478637 1.409191 2.467356 3.765966 10 C 4.226717 3.753033 2.450515 1.408371 2.482706 11 H 3.425090 3.905067 3.452904 2.178634 1.089929 12 H 2.174860 3.399643 3.929057 3.442811 2.144138 13 S 4.650689 3.732676 2.779038 3.133516 4.234155 14 O 4.815821 4.145653 2.941428 2.570421 3.613976 15 O 4.430385 3.653126 3.235361 3.789902 4.567067 16 H 4.598704 3.427051 2.173087 2.795565 4.219111 17 H 4.048284 2.693636 2.157964 3.444094 4.624866 18 H 4.858131 4.615367 3.430875 2.171178 2.721327 19 H 4.925053 4.213370 2.787636 2.189296 3.446814 6 7 8 9 10 6 C 0.000000 7 H 2.174325 0.000000 8 H 3.430602 2.490065 0.000000 9 C 4.239984 4.612788 2.688297 0.000000 10 C 3.723981 5.315613 4.619848 2.834818 0.000000 11 H 2.140610 4.304761 4.994000 4.633977 2.697654 12 H 1.087569 2.468640 4.306681 5.325597 4.620008 13 S 4.870050 5.531843 4.063510 2.203929 2.991770 14 O 4.597871 5.823803 4.787015 2.772313 1.890673 15 O 4.848152 5.107051 3.815761 2.944912 4.046846 16 H 4.927826 5.545439 3.686073 1.085313 2.679031 17 H 4.861612 4.759756 2.445477 1.084239 3.918239 18 H 4.069302 5.922963 5.555518 3.900748 1.085923 19 H 4.616344 6.007166 4.920245 2.682448 1.088016 11 12 13 14 15 11 H 0.000000 12 H 2.494256 0.000000 13 S 4.857888 5.844129 0.000000 14 O 3.948750 5.508778 1.500947 0.000000 15 O 5.282167 5.720033 1.434359 2.653221 0.000000 16 H 4.930132 6.008334 2.542998 2.774706 3.641206 17 H 5.571315 5.923184 2.716988 3.658411 3.114163 18 H 2.490314 4.788796 3.697000 2.326753 4.692458 19 H 3.710546 5.565488 3.076266 2.138578 4.352909 16 17 18 19 16 H 0.000000 17 H 1.792419 0.000000 18 H 3.716499 4.980310 0.000000 19 H 2.118575 3.717343 1.824050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962459 0.8255701 0.6976311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6224733552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 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) = -0.126114201652E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-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 -0.001319515 0.001848148 -0.000637079 2 6 0.001196857 0.001669290 0.001637389 3 6 -0.002626137 0.000380950 -0.004352321 4 6 -0.000880157 -0.005401571 -0.002763974 5 6 0.002685043 0.000265724 0.002294790 6 6 -0.000315568 -0.001717512 0.001102786 7 1 0.000063932 -0.000006171 0.000007757 8 1 0.000032210 0.000088326 0.000018145 9 6 0.013228216 0.000758715 -0.013420881 10 6 0.022620778 -0.010204692 -0.013091645 11 1 0.000167004 -0.000038822 0.000106627 12 1 0.000049979 0.000121441 0.000039546 13 16 -0.009182972 -0.003116678 0.017176970 14 8 -0.023225388 0.014715808 0.011774363 15 8 -0.002495914 0.001310333 0.000656045 16 1 -0.000656799 -0.000350251 0.000621599 17 1 0.000328717 0.000014959 -0.000665251 18 1 0.001399204 -0.000873324 -0.001210134 19 1 -0.001069491 0.000535327 0.000705269 ------------------------------------------------------------------- Cartesian Forces: Max 0.023225388 RMS 0.006669530 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 = 0.000001563 at pt 71 Maximum DWI gradient std dev = 0.005941820 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32845 # 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 -2.562178 -1.152850 -0.212659 2 6 0 -1.464018 -1.384601 0.568538 3 6 0 -0.539865 -0.322830 0.878575 4 6 0 -0.803295 0.980290 0.358701 5 6 0 -1.962749 1.182828 -0.469058 6 6 0 -2.820622 0.152376 -0.740948 7 1 0 -3.259016 -1.956088 -0.453519 8 1 0 -1.254767 -2.378365 0.961777 9 6 0 0.706912 -0.609183 1.489982 10 6 0 0.199887 1.977272 0.474556 11 1 0 -2.139308 2.179114 -0.873943 12 1 0 -3.701312 0.297415 -1.362388 13 16 0 2.002020 -0.272190 -0.232852 14 8 0 1.632783 1.188825 -0.382470 15 8 0 1.765331 -1.363932 -1.135116 16 1 0 1.174378 0.123206 2.141243 17 1 0 0.898841 -1.618976 1.836670 18 1 0 0.125421 2.892121 -0.107314 19 1 0 0.803158 2.072641 1.376126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367455 0.000000 3 C 2.443251 1.441367 0.000000 4 C 2.823191 2.464406 1.427511 0.000000 5 C 2.424963 2.813721 2.471380 1.438937 0.000000 6 C 1.431607 2.432576 2.837346 2.442187 1.368101 7 H 1.090315 2.143179 3.440318 3.913129 3.396077 8 H 2.142548 1.089032 2.177895 3.442105 3.902643 9 C 3.725790 2.482593 1.417839 2.467174 3.765133 10 C 4.230714 3.752280 2.449681 1.419074 2.489688 11 H 3.423171 3.903438 3.448081 2.177503 1.089812 12 H 2.173194 3.400462 3.924458 3.439036 2.145832 13 S 4.648427 3.727346 2.774710 3.128648 4.229925 14 O 4.807283 4.137283 2.931848 2.554858 3.596579 15 O 4.429765 3.651241 3.233075 3.784799 4.563792 16 H 4.596849 3.421698 2.175294 2.797006 4.216401 17 H 4.049158 2.691876 2.160513 3.440618 4.621167 18 H 4.857579 4.612314 3.427899 2.175955 2.722682 19 H 4.924786 4.212458 2.790976 2.192960 3.441905 6 7 8 9 10 6 C 0.000000 7 H 2.172654 0.000000 8 H 3.428677 2.489658 0.000000 9 C 4.242702 4.617352 2.693917 0.000000 10 C 3.732449 5.319460 4.617898 2.824520 0.000000 11 H 2.142321 4.304694 4.992283 4.632894 2.707587 12 H 1.087584 2.469806 4.306638 5.328262 4.627704 13 S 4.867884 5.528355 4.058297 2.181519 2.967860 14 O 4.586452 5.815945 4.782236 2.756110 1.846438 15 O 4.846187 5.104830 3.814056 2.929340 4.025581 16 H 4.926246 5.541772 3.680997 1.085844 2.676759 17 H 4.859652 4.758822 2.445432 1.084764 3.908567 18 H 4.072697 5.922786 5.552107 3.892121 1.086768 19 H 4.615322 6.006622 4.921198 2.685964 1.088971 11 12 13 14 15 11 H 0.000000 12 H 2.493837 0.000000 13 S 4.854945 5.841944 0.000000 14 O 3.930762 5.496127 1.514360 0.000000 15 O 5.278976 5.718034 1.435966 2.664697 0.000000 16 H 4.929363 6.006508 2.545125 2.777554 3.646276 17 H 5.568058 5.921819 2.704397 3.653355 3.106021 18 H 2.495015 4.790782 3.681066 2.291084 4.675432 19 H 3.705705 5.562475 3.086149 2.135900 4.363730 16 17 18 19 16 H 0.000000 17 H 1.789939 0.000000 18 H 3.717957 4.972650 0.000000 19 H 2.126854 3.721464 1.825230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026067 0.8280887 0.6989607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8783918446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166615255488E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-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 -0.001783485 0.002344603 -0.000838670 2 6 0.001496128 0.002069221 0.002147208 3 6 -0.003281478 0.000033682 -0.005425632 4 6 -0.001126259 -0.006458825 -0.003762991 5 6 0.003287083 0.000460444 0.003041279 6 6 -0.000449795 -0.002276056 0.001430720 7 1 0.000088533 -0.000017742 -0.000000996 8 1 0.000032758 0.000100458 0.000014059 9 6 0.016430938 0.000964521 -0.016705150 10 6 0.028985343 -0.013192660 -0.016760454 11 1 0.000202028 -0.000047527 0.000127460 12 1 0.000073734 0.000151293 0.000031077 13 16 -0.011041771 -0.004646920 0.021621624 14 8 -0.029531369 0.019780226 0.014938457 15 8 -0.003222679 0.001464159 0.000785460 16 1 -0.000822519 -0.000443668 0.000758617 17 1 0.000403863 0.000015593 -0.000822817 18 1 0.001649007 -0.001035127 -0.001414302 19 1 -0.001390059 0.000734327 0.000835051 ------------------------------------------------------------------- Cartesian Forces: Max 0.029531369 RMS 0.008494236 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 = 0.000003307 at pt 27 Maximum DWI gradient std dev = 0.004622930 at pt 12 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59418 # 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 -2.563431 -1.151235 -0.213234 2 6 0 -1.463001 -1.383206 0.570033 3 6 0 -0.542116 -0.322903 0.874841 4 6 0 -0.804062 0.975904 0.356034 5 6 0 -1.960520 1.183185 -0.466933 6 6 0 -2.820943 0.150792 -0.739948 7 1 0 -3.258302 -1.956291 -0.453563 8 1 0 -1.254562 -2.377612 0.961867 9 6 0 0.718093 -0.608571 1.478583 10 6 0 0.219832 1.968146 0.462897 11 1 0 -2.137726 2.178764 -0.872946 12 1 0 -3.700661 0.298648 -1.362174 13 16 0 1.999230 -0.273450 -0.227280 14 8 0 1.617547 1.199246 -0.374776 15 8 0 1.763649 -1.363202 -1.134716 16 1 0 1.167948 0.119890 2.147579 17 1 0 0.902153 -1.618891 1.829977 18 1 0 0.138486 2.883886 -0.118538 19 1 0 0.792486 2.078934 1.383850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370498 0.000000 3 C 2.440442 1.437073 0.000000 4 C 2.818540 2.458738 1.422911 0.000000 5 C 2.424331 2.812327 2.465873 1.434446 0.000000 6 C 1.427940 2.431708 2.832841 2.439220 1.371386 7 H 1.090284 2.144593 3.436609 3.908517 3.397164 8 H 2.144295 1.088955 2.176460 3.437448 3.901169 9 C 3.731639 2.486502 1.426266 2.467313 3.764357 10 C 4.234884 3.751661 2.449320 1.429798 2.496935 11 H 3.421306 3.901932 3.443700 2.176218 1.089691 12 H 2.171523 3.401349 3.920073 3.435287 2.147546 13 S 4.646352 3.722138 2.770479 3.124034 4.225972 14 O 4.799108 4.129346 2.922777 2.539322 3.579289 15 O 4.429186 3.649362 3.230649 3.779801 4.560642 16 H 4.594822 3.416115 2.177210 2.798431 4.213500 17 H 4.050147 2.690160 2.162818 3.437534 4.617610 18 H 4.857111 4.609443 3.425422 2.180370 2.723893 19 H 4.924109 4.211405 2.794472 2.195916 3.436104 6 7 8 9 10 6 C 0.000000 7 H 2.170967 0.000000 8 H 3.426740 2.489162 0.000000 9 C 4.245384 4.621823 2.699605 0.000000 10 C 3.741113 5.323394 4.616104 2.814134 0.000000 11 H 2.144095 4.304678 4.990699 4.631914 2.717888 12 H 1.087626 2.471033 4.306615 5.330884 4.635555 13 S 4.865890 5.524925 4.053237 2.159535 2.944038 14 O 4.575238 5.808401 4.778026 2.740832 1.801807 15 O 4.844224 5.102521 3.812386 2.914102 4.004200 16 H 4.924431 5.537883 3.675864 1.086545 2.674533 17 H 4.857750 4.757918 2.445545 1.085404 3.898885 18 H 4.076049 5.922645 5.548983 3.883812 1.087779 19 H 4.613581 6.005665 4.922324 2.690203 1.090120 11 12 13 14 15 11 H 0.000000 12 H 2.493380 0.000000 13 S 4.852283 5.839866 0.000000 14 O 3.912762 5.483554 1.528487 0.000000 15 O 5.275868 5.715957 1.437531 2.676751 0.000000 16 H 4.928490 6.004471 2.546705 2.780184 3.650737 17 H 5.564966 5.920531 2.691857 3.648920 3.097895 18 H 2.499494 4.792613 3.666465 2.256389 4.659564 19 H 3.699898 5.558637 3.096076 2.132449 4.374315 16 17 18 19 16 H 0.000000 17 H 1.787422 0.000000 18 H 3.719510 4.965370 0.000000 19 H 2.135909 3.726253 1.825605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087159 0.8305487 0.7002111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1301907999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.216095546201E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-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 -0.002195990 0.002712534 -0.000951401 2 6 0.001690002 0.002323543 0.002581493 3 6 -0.003543632 -0.000574962 -0.006243785 4 6 -0.001072438 -0.007000777 -0.004797619 5 6 0.003719979 0.000676692 0.003668254 6 6 -0.000565171 -0.002679825 0.001740171 7 1 0.000107973 -0.000029427 -0.000008348 8 1 0.000022623 0.000102375 0.000011915 9 6 0.018867834 0.001078562 -0.019437394 10 6 0.034243645 -0.015905397 -0.019918181 11 1 0.000227814 -0.000050091 0.000143521 12 1 0.000096710 0.000179099 0.000022479 13 16 -0.012584759 -0.006021489 0.025575455 14 8 -0.034837549 0.024271091 0.017559015 15 8 -0.003909433 0.001696371 0.000943564 16 1 -0.000925028 -0.000530583 0.000801453 17 1 0.000494514 0.000006976 -0.000986598 18 1 0.001817228 -0.001149720 -0.001548348 19 1 -0.001654322 0.000895027 0.000844355 ------------------------------------------------------------------- Cartesian Forces: Max 0.034837549 RMS 0.010036696 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 = 0.000005446 at pt 28 Maximum DWI gradient std dev = 0.003862905 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.85992 # 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 -2.564735 -1.149662 -0.213771 2 6 0 -1.462035 -1.381890 0.571553 3 6 0 -0.544105 -0.323363 0.871200 4 6 0 -0.804610 0.971914 0.353132 5 6 0 -1.958378 1.183618 -0.464773 6 6 0 -2.821280 0.149237 -0.738910 7 1 0 -3.257573 -1.956534 -0.453638 8 1 0 -1.254485 -2.376976 0.961948 9 6 0 0.728978 -0.608001 1.467278 10 6 0 0.239781 1.958786 0.451150 11 1 0 -2.136205 2.178464 -0.871980 12 1 0 -3.699958 0.299900 -1.362038 13 16 0 1.996500 -0.274807 -0.221648 14 8 0 1.602298 1.210028 -0.367109 15 8 0 1.761906 -1.362441 -1.134291 16 1 0 1.161872 0.116422 2.153041 17 1 0 0.905703 -1.618912 1.823024 18 1 0 0.150735 2.876074 -0.128991 19 1 0 0.781585 2.085324 1.390182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373539 0.000000 3 C 2.437801 1.432781 0.000000 4 C 2.814338 2.453631 1.419155 0.000000 5 C 2.423812 2.811078 2.460891 1.430024 0.000000 6 C 1.424333 2.430887 2.828663 2.436455 1.374662 7 H 1.090231 2.145970 3.432980 3.904319 3.398321 8 H 2.146012 1.088890 2.174902 3.433381 3.899850 9 C 3.737361 2.490334 1.434248 2.467660 3.763590 10 C 4.239089 3.751105 2.449311 1.440235 2.504337 11 H 3.419546 3.900565 3.439854 2.174812 1.089567 12 H 2.169903 3.402277 3.916020 3.431683 2.149219 13 S 4.644384 3.717024 2.766107 3.119439 4.222224 14 O 4.791222 4.121802 2.914059 2.523618 3.562114 15 O 4.428595 3.647475 3.227904 3.774738 4.557542 16 H 4.592642 3.410415 2.178735 2.799748 4.210442 17 H 4.051255 2.688595 2.164800 3.434841 4.614234 18 H 4.856697 4.606739 3.423388 2.184251 2.724979 19 H 4.922972 4.210173 2.797958 2.197992 3.429479 6 7 8 9 10 6 C 0.000000 7 H 2.169332 0.000000 8 H 3.424838 2.488577 0.000000 9 C 4.247942 4.626127 2.705320 0.000000 10 C 3.749775 5.327275 4.614387 2.803609 0.000000 11 H 2.145879 4.304728 4.989263 4.630960 2.728414 12 H 1.087686 2.472325 4.306612 5.333365 4.643393 13 S 4.863988 5.521532 4.048323 2.137780 2.920215 14 O 4.564160 5.801116 4.774326 2.726333 1.756883 15 O 4.842220 5.100138 3.810789 2.899015 3.982592 16 H 4.922394 5.533842 3.670765 1.087408 2.672262 17 H 4.855951 4.757105 2.445920 1.086153 3.889140 18 H 4.079279 5.922504 5.546108 3.875722 1.088995 19 H 4.611085 6.004255 4.923523 2.694942 1.091487 11 12 13 14 15 11 H 0.000000 12 H 2.492886 0.000000 13 S 4.849816 5.837843 0.000000 14 O 3.894762 5.471027 1.543142 0.000000 15 O 5.272768 5.713773 1.439062 2.689171 0.000000 16 H 4.927482 6.002235 2.547315 2.782283 3.654262 17 H 5.562042 5.919339 2.679019 3.644835 3.089429 18 H 2.503754 4.794258 3.652873 2.222487 4.644514 19 H 3.693175 5.553978 3.105517 2.127859 4.384185 16 17 18 19 16 H 0.000000 17 H 1.784914 0.000000 18 H 3.720987 4.958350 0.000000 19 H 2.145495 3.731504 1.825142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146877 0.8329865 0.7014080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3837967501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 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) = -0.272511329117E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002504255 0.002905328 -0.000939397 2 6 0.001739587 0.002394348 0.002888207 3 6 -0.003333241 -0.001342032 -0.006767297 4 6 -0.000643435 -0.007019811 -0.005770936 5 6 0.003941145 0.000879131 0.004100392 6 6 -0.000643744 -0.002850184 0.002011620 7 1 0.000118462 -0.000038690 -0.000011689 8 1 0.000001282 0.000094385 0.000014576 9 6 0.020345547 0.001074911 -0.021461047 10 6 0.037740461 -0.018049768 -0.022231574 11 1 0.000242216 -0.000045468 0.000156351 12 1 0.000115510 0.000203696 0.000017854 13 16 -0.013782613 -0.007031152 0.028814917 14 8 -0.038536764 0.027608671 0.019324329 15 8 -0.004517228 0.002049465 0.001137540 16 1 -0.000948099 -0.000601770 0.000743787 17 1 0.000598209 -0.000011702 -0.001149348 18 1 0.001888697 -0.001209499 -0.001609263 19 1 -0.001821735 0.000990142 0.000730977 ------------------------------------------------------------------- Cartesian Forces: Max 0.038536764 RMS 0.011139162 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 = 0.000006602 at pt 28 Maximum DWI gradient std dev = 0.003244332 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.12567 # 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 -2.566073 -1.148147 -0.214229 2 6 0 -1.461147 -1.380676 0.573086 3 6 0 -0.545726 -0.324209 0.867620 4 6 0 -0.804808 0.968318 0.349963 5 6 0 -1.956327 1.184117 -0.462599 6 6 0 -2.821623 0.147768 -0.737818 7 1 0 -3.256861 -1.956798 -0.453710 8 1 0 -1.254572 -2.376459 0.962060 9 6 0 0.739604 -0.607502 1.455924 10 6 0 0.259601 1.949176 0.439306 11 1 0 -2.134734 2.178232 -0.871005 12 1 0 -3.699214 0.301203 -1.361923 13 16 0 1.993766 -0.276220 -0.215866 14 8 0 1.587064 1.221060 -0.359496 15 8 0 1.760070 -1.361571 -1.133815 16 1 0 1.156309 0.112798 2.157468 17 1 0 0.909659 -1.619079 1.815589 18 1 0 0.162247 2.868604 -0.138844 19 1 0 0.770685 2.091630 1.394981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376516 0.000000 3 C 2.435380 1.428590 0.000000 4 C 2.810657 2.449151 1.416234 0.000000 5 C 2.423413 2.809984 2.456486 1.425771 0.000000 6 C 1.420861 2.430124 2.824871 2.433950 1.377861 7 H 1.090163 2.147281 3.429506 3.900610 3.399531 8 H 2.147660 1.088833 2.173272 3.429939 3.898694 9 C 3.742888 2.494094 1.441676 2.468110 3.762801 10 C 4.243224 3.750571 2.449548 1.450183 2.511790 11 H 3.417924 3.899352 3.436565 2.173329 1.089445 12 H 2.168369 3.403222 3.912351 3.428292 2.150808 13 S 4.642456 3.711966 2.761388 3.114651 4.218613 14 O 4.783597 4.114648 2.905592 2.507641 3.545084 15 O 4.427946 3.645561 3.224680 3.769428 4.554412 16 H 4.590323 3.404675 2.179818 2.800887 4.207253 17 H 4.052488 2.687261 2.166444 3.432504 4.611065 18 H 4.856305 4.604197 3.421732 2.187513 2.725925 19 H 4.921349 4.208741 2.801309 2.199107 3.422102 6 7 8 9 10 6 C 0.000000 7 H 2.167798 0.000000 8 H 3.423004 2.487907 0.000000 9 C 4.250326 4.630230 2.711060 0.000000 10 C 3.758275 5.331005 4.612711 2.792940 0.000000 11 H 2.147635 4.304855 4.987988 4.629982 2.739019 12 H 1.087757 2.473681 4.306628 5.335645 4.651071 13 S 4.862115 5.518151 4.043540 2.116023 2.896370 14 O 4.553197 5.794072 4.771116 2.712486 1.711839 15 O 4.840127 5.097689 3.809299 2.883872 3.960702 16 H 4.920147 5.529697 3.665753 1.088412 2.669916 17 H 4.854287 4.756434 2.446637 1.086998 3.879326 18 H 4.082302 5.922326 5.543469 3.867808 1.090451 19 H 4.607831 6.002380 4.924724 2.699999 1.093076 11 12 13 14 15 11 H 0.000000 12 H 2.492356 0.000000 13 S 4.847479 5.835827 0.000000 14 O 3.876803 5.458547 1.558166 0.000000 15 O 5.269609 5.711448 1.440567 2.701756 0.000000 16 H 4.926321 5.999810 2.546642 2.783685 3.656616 17 H 5.559289 5.918258 2.665589 3.640915 3.080339 18 H 2.507747 4.795659 3.640097 2.189336 4.630053 19 H 3.685602 5.548527 3.114076 2.121923 4.392983 16 17 18 19 16 H 0.000000 17 H 1.782447 0.000000 18 H 3.722321 4.951538 0.000000 19 H 2.155428 3.737056 1.823871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206258 0.8354331 0.7025709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6438801324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 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) = -0.333192146381E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 -0.002687539 0.002923659 -0.000798179 2 6 0.001646665 0.002284805 0.003050355 3 6 -0.002705127 -0.002132897 -0.007041689 4 6 0.000112754 -0.006652149 -0.006609032 5 6 0.003960627 0.001042306 0.004313778 6 6 -0.000680148 -0.002773612 0.002238065 7 1 0.000117946 -0.000043395 -0.000009375 8 1 -0.000029559 0.000078726 0.000023771 9 6 0.020884070 0.000943705 -0.022741265 10 6 0.039121687 -0.019357386 -0.023487751 11 1 0.000245007 -0.000034281 0.000168148 12 1 0.000127802 0.000224267 0.000020175 13 16 -0.014626570 -0.007597879 0.031249750 14 8 -0.040248101 0.029452562 0.020030142 15 8 -0.005029931 0.002532694 0.001365096 16 1 -0.000895474 -0.000653039 0.000604729 17 1 0.000705950 -0.000039735 -0.001299835 18 1 0.001856888 -0.001210274 -0.001602092 19 1 -0.001876946 0.001011923 0.000525209 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248101 RMS 0.011719904 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 = 0.000007100 at pt 19 Maximum DWI gradient std dev = 0.002859124 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39141 # 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 -2.567444 -1.146696 -0.214577 2 6 0 -1.460357 -1.379583 0.574631 3 6 0 -0.546907 -0.325427 0.864033 4 6 0 -0.804559 0.965061 0.346484 5 6 0 -1.954356 1.184672 -0.460419 6 6 0 -2.821965 0.146428 -0.736647 7 1 0 -3.256200 -1.957064 -0.453747 8 1 0 -1.254861 -2.376062 0.962248 9 6 0 0.750055 -0.607108 1.444352 10 6 0 0.279137 1.939361 0.427375 11 1 0 -2.133308 2.178086 -0.869977 12 1 0 -3.698440 0.302588 -1.361775 13 16 0 1.990965 -0.277668 -0.209826 14 8 0 1.571914 1.232247 -0.351996 15 8 0 1.758099 -1.360515 -1.133258 16 1 0 1.151362 0.108987 2.160772 17 1 0 0.914161 -1.619436 1.807471 18 1 0 0.173016 2.861449 -0.148240 19 1 0 0.759951 2.097730 1.398199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379394 0.000000 3 C 2.433198 1.424566 0.000000 4 C 2.807503 2.445298 1.414072 0.000000 5 C 2.423137 2.809052 2.452648 1.421744 0.000000 6 C 1.417571 2.429432 2.821473 2.431720 1.380941 7 H 1.090084 2.148510 3.426229 3.897400 3.400786 8 H 2.149217 1.088782 2.171624 3.427104 3.897705 9 C 3.748199 2.497809 1.448525 2.468573 3.761977 10 C 4.247219 3.750055 2.449955 1.459520 2.519171 11 H 3.416460 3.898303 3.433808 2.171815 1.089327 12 H 2.166943 3.404172 3.909064 3.425138 2.152288 13 S 4.640509 3.706915 2.756130 3.109471 4.215068 14 O 4.776247 4.107914 2.897322 2.491362 3.528257 15 O 4.427190 3.643584 3.220813 3.763662 4.551155 16 H 4.587868 3.398935 2.180450 2.801808 4.203954 17 H 4.053854 2.686216 2.167777 3.430468 4.608117 18 H 4.855899 4.601826 3.420404 2.190135 2.726674 19 H 4.919239 4.207106 2.804443 2.199258 3.414030 6 7 8 9 10 6 C 0.000000 7 H 2.166396 0.000000 8 H 3.421260 2.487159 0.000000 9 C 4.252517 4.634138 2.716856 0.000000 10 C 3.766482 5.334520 4.611086 2.782177 0.000000 11 H 2.149339 4.305067 4.986881 4.628953 2.749546 12 H 1.087833 2.475099 4.306661 5.337697 4.658455 13 S 4.860216 5.514763 4.038862 2.093967 2.872560 14 O 4.542370 5.787291 4.768416 2.699175 1.666944 15 O 4.837888 5.095173 3.807940 2.868422 3.938538 16 H 4.917699 5.525475 3.660852 1.089540 2.667529 17 H 4.852778 4.755944 2.447762 1.087931 3.869491 18 H 4.085031 5.922071 5.541078 3.860079 1.092172 19 H 4.603832 6.000044 4.925885 2.705251 1.094880 11 12 13 14 15 11 H 0.000000 12 H 2.491786 0.000000 13 S 4.845220 5.833783 0.000000 14 O 3.858962 5.446150 1.573423 0.000000 15 O 5.266314 5.708936 1.442051 2.714305 0.000000 16 H 4.925004 5.997199 2.544439 2.784345 3.657622 17 H 5.556705 5.917296 2.651290 3.637037 3.070367 18 H 2.511378 4.796730 3.628056 2.157019 4.616030 19 H 3.677231 5.542315 3.121483 2.114598 4.400458 16 17 18 19 16 H 0.000000 17 H 1.780037 0.000000 18 H 3.723539 4.944940 0.000000 19 H 2.165600 3.742808 1.821875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266278 0.8379164 0.7037140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9140781086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395189742656E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002747896 0.002796309 -0.000542149 2 6 0.001438010 0.002022836 0.003073238 3 6 -0.001778095 -0.002836127 -0.007145580 4 6 0.001072326 -0.006076942 -0.007265451 5 6 0.003814516 0.001150030 0.004317246 6 6 -0.000677211 -0.002479117 0.002420616 7 1 0.000105659 -0.000041951 -0.000000404 8 1 -0.000066960 0.000058228 0.000040363 9 6 0.020605744 0.000686215 -0.023301906 10 6 0.038235310 -0.019590773 -0.023555912 11 1 0.000237031 -0.000017976 0.000180985 12 1 0.000132030 0.000240284 0.000031228 13 16 -0.015093023 -0.007740097 0.032860727 14 8 -0.039749525 0.029642097 0.019545980 15 8 -0.005448095 0.003130622 0.001615984 16 1 -0.000782511 -0.000684764 0.000413789 17 1 0.000805870 -0.000076333 -0.001426189 18 1 0.001721941 -0.001149945 -0.001535019 19 1 -0.001825120 0.000967402 0.000272455 ------------------------------------------------------------------- Cartesian Forces: Max 0.039749525 RMS 0.011746973 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= -0.0023865830 Current lowest Hessian eigenvalue = 0.0002657576 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007314 at pt 19 Maximum DWI gradient std dev = 0.002620903 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65715 # 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 -2.568854 -1.145302 -0.214776 2 6 0 -1.459676 -1.378627 0.576198 3 6 0 -0.547585 -0.327012 0.860326 4 6 0 -0.803779 0.962044 0.342621 5 6 0 -1.952443 1.185281 -0.458228 6 6 0 -2.822306 0.145251 -0.735359 7 1 0 -3.255630 -1.957303 -0.453705 8 1 0 -1.255398 -2.375788 0.962568 9 6 0 0.760469 -0.606865 1.432343 10 6 0 0.298179 1.929456 0.415394 11 1 0 -2.131919 2.178046 -0.868831 12 1 0 -3.697650 0.304096 -1.361527 13 16 0 1.988036 -0.279148 -0.203384 14 8 0 1.556970 1.243497 -0.344711 15 8 0 1.755927 -1.359180 -1.132585 16 1 0 1.147101 0.104912 2.162891 17 1 0 0.919350 -1.620051 1.798443 18 1 0 0.182957 2.854631 -0.157304 19 1 0 0.749469 2.103561 1.399851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382156 0.000000 3 C 2.431249 1.420751 0.000000 4 C 2.804832 2.442027 1.412557 0.000000 5 C 2.422983 2.808288 2.449335 1.417964 0.000000 6 C 1.414486 2.428816 2.818439 2.429741 1.383881 7 H 1.089998 2.149655 3.423162 3.894649 3.402081 8 H 2.150675 1.088733 2.170008 3.424823 3.896889 9 C 3.753306 2.501528 1.454828 2.468976 3.761109 10 C 4.251015 3.749577 2.450495 1.468161 2.526324 11 H 3.415164 3.897428 3.431532 2.170307 1.089215 12 H 2.165634 3.405123 3.906128 3.422208 2.153645 13 S 4.638491 3.701799 2.750117 3.103693 4.211517 14 O 4.769242 4.101678 2.889249 2.474829 3.511732 15 O 4.426268 3.641486 3.216089 3.757181 4.547642 16 H 4.585266 3.393195 2.180641 2.802498 4.200553 17 H 4.055368 2.685505 2.168851 3.428674 4.605394 18 H 4.855433 4.599646 3.419373 2.192136 2.727126 19 H 4.916645 4.205278 2.807334 2.198495 3.405294 6 7 8 9 10 6 C 0.000000 7 H 2.165141 0.000000 8 H 3.419619 2.486341 0.000000 9 C 4.254514 4.637878 2.722773 0.000000 10 C 3.774262 5.337771 4.609569 2.771430 0.000000 11 H 2.150978 4.305366 4.985952 4.627855 2.759784 12 H 1.087909 2.476580 4.306714 5.339512 4.665394 13 S 4.858241 5.511343 4.034254 2.071213 2.848935 14 O 4.531756 5.780841 4.766300 2.686294 1.622607 15 O 4.835423 5.092576 3.806735 2.852328 3.916171 16 H 4.915046 5.521173 3.656043 1.090785 2.665216 17 H 4.851437 4.755668 2.449358 1.088953 3.859751 18 H 4.087358 5.921693 5.538976 3.852591 1.094170 19 H 4.599096 5.997259 4.926995 2.710644 1.096873 11 12 13 14 15 11 H 0.000000 12 H 2.491176 0.000000 13 S 4.843000 5.831680 0.000000 14 O 3.841352 5.433915 1.588785 0.000000 15 O 5.262782 5.706172 1.443523 2.726583 0.000000 16 H 4.923535 5.994399 2.540459 2.784320 3.657103 17 H 5.554290 5.916456 2.635796 3.633122 3.059222 18 H 2.514495 4.797343 3.616767 2.125744 4.602349 19 H 3.668087 5.535355 3.127573 2.106007 4.406446 16 17 18 19 16 H 0.000000 17 H 1.777693 0.000000 18 H 3.724760 4.938624 0.000000 19 H 2.175992 3.748736 1.819278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327948 0.8404658 0.7048471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973181809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 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) = -0.455477815839E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002698117 0.002561062 -0.000192088 2 6 0.001149553 0.001644539 0.002970047 3 6 -0.000678299 -0.003383719 -0.007153148 4 6 0.002083777 -0.005448275 -0.007710728 5 6 0.003540488 0.001191454 0.004130661 6 6 -0.000642851 -0.002013840 0.002562494 7 1 0.000081403 -0.000033145 0.000016184 8 1 -0.000107615 0.000035747 0.000064547 9 6 0.019642358 0.000308933 -0.023171120 10 6 0.035041456 -0.018553007 -0.022355135 11 1 0.000219308 0.000001876 0.000196465 12 1 0.000126994 0.000251242 0.000052079 13 16 -0.015123964 -0.007523958 0.033640930 14 8 -0.036915998 0.028125329 0.017788782 15 8 -0.005781108 0.003813322 0.001873281 16 1 -0.000628539 -0.000700157 0.000200953 17 1 0.000885401 -0.000120708 -0.001517539 18 1 0.001489138 -0.001028433 -0.001416547 19 1 -0.001683385 0.000871739 0.000019883 ------------------------------------------------------------------- Cartesian Forces: Max 0.036915998 RMS 0.011217086 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 = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561030 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92287 # 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 -2.570327 -1.143946 -0.214772 2 6 0 -1.459115 -1.377828 0.577803 3 6 0 -0.547673 -0.328992 0.856322 4 6 0 -0.802382 0.959127 0.338249 5 6 0 -1.950557 1.185942 -0.456010 6 6 0 -2.822650 0.144275 -0.733895 7 1 0 -3.255215 -1.957474 -0.453519 8 1 0 -1.256251 -2.375639 0.963101 9 6 0 0.771044 -0.606843 1.419592 10 6 0 0.316409 1.919677 0.403438 11 1 0 -2.130559 2.178142 -0.867473 12 1 0 -3.696866 0.305785 -1.361085 13 16 0 1.984908 -0.280675 -0.196327 14 8 0 1.542451 1.254704 -0.337820 15 8 0 1.753448 -1.357435 -1.131752 16 1 0 1.143589 0.100428 2.163760 17 1 0 0.925402 -1.621032 1.788187 18 1 0 0.191883 2.848226 -0.166168 19 1 0 0.739248 2.109122 1.399998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384799 0.000000 3 C 2.429510 1.417165 0.000000 4 C 2.802566 2.439271 1.411569 0.000000 5 C 2.422951 2.807704 2.446491 1.414425 0.000000 6 C 1.411618 2.428287 2.815722 2.427954 1.386665 7 H 1.089909 2.150719 3.420295 3.892281 3.403411 8 H 2.152034 1.088685 2.168467 3.423025 3.896254 9 C 3.758242 2.505321 1.460647 2.469258 3.760196 10 C 4.254552 3.749190 2.451173 1.476008 2.533012 11 H 3.414041 3.896739 3.429681 2.168828 1.089111 12 H 2.164449 3.406078 3.903491 3.419448 2.154863 13 S 4.636350 3.696527 2.743059 3.097074 4.207883 14 O 4.762731 4.096094 2.881438 2.458186 3.495683 15 O 4.425094 3.639170 3.210185 3.749617 4.543682 16 H 4.582473 3.387413 2.180405 2.802974 4.197056 17 H 4.057041 2.685163 2.169722 3.427066 4.602897 18 H 4.854854 4.597697 3.418646 2.193558 2.727131 19 H 4.913575 4.203287 2.810009 2.196912 3.395891 6 7 8 9 10 6 C 0.000000 7 H 2.164041 0.000000 8 H 3.418094 2.485464 0.000000 9 C 4.256327 4.641498 2.728909 0.000000 10 C 3.781438 5.340709 4.608277 2.760899 0.000000 11 H 2.152545 4.305755 4.985211 4.626673 2.769417 12 H 1.087982 2.478119 4.306794 5.341092 4.671677 13 S 4.856148 5.507875 4.029672 2.047204 2.825801 14 O 4.521508 5.774866 4.764925 2.673747 1.579503 15 O 4.832607 5.089867 3.805711 2.835111 3.893757 16 H 4.912167 5.516755 3.651263 1.092158 2.663199 17 H 4.850268 4.755628 2.451491 1.090077 3.850327 18 H 4.089142 5.921133 5.537247 3.845461 1.096432 19 H 4.593609 5.994036 4.928080 2.716222 1.099006 11 12 13 14 15 11 H 0.000000 12 H 2.490520 0.000000 13 S 4.840794 5.829506 0.000000 14 O 3.824170 5.421988 1.604112 0.000000 15 O 5.258864 5.703052 1.444993 2.738268 0.000000 16 H 4.921922 5.991386 2.534377 2.783765 3.654817 17 H 5.552040 5.915733 2.618664 3.629119 3.046503 18 H 2.516859 4.797312 3.606365 2.095904 4.588945 19 H 3.658139 5.527631 3.132260 2.096467 4.410824 16 17 18 19 16 H 0.000000 17 H 1.775411 0.000000 18 H 3.726219 4.932730 0.000000 19 H 2.186705 3.754916 1.816249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392442 0.8431161 0.7059752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4959391627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 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) = -0.511089804749E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002553993 0.002254326 0.000231823 2 6 0.000817842 0.001184571 0.002751535 3 6 0.000483568 -0.003746574 -0.007117771 4 6 0.002994182 -0.004867939 -0.007917817 5 6 0.003163579 0.001157037 0.003770566 6 6 -0.000589005 -0.001429840 0.002664411 7 1 0.000044900 -0.000016007 0.000041916 8 1 -0.000148139 0.000013780 0.000095994 9 6 0.018083864 -0.000180766 -0.022341607 10 6 0.029606907 -0.016120229 -0.019862486 11 1 0.000192449 0.000023774 0.000215524 12 1 0.000111170 0.000256298 0.000083500 13 16 -0.014614755 -0.007025901 0.033550488 14 8 -0.031725268 0.024938355 0.014736816 15 8 -0.006040729 0.004541102 0.002112492 16 1 -0.000453394 -0.000703854 -0.000006700 17 1 0.000931338 -0.000172518 -0.001563162 18 1 0.001169305 -0.000849104 -0.001254183 19 1 -0.001473822 0.000743491 -0.000191338 ------------------------------------------------------------------- Cartesian Forces: Max 0.033550488 RMS 0.010156857 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002789227 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18855 # 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 -2.571905 -1.142597 -0.214474 2 6 0 -1.458689 -1.377222 0.579475 3 6 0 -0.547026 -0.331452 0.851739 4 6 0 -0.800250 0.956123 0.333165 5 6 0 -1.948661 1.186654 -0.453743 6 6 0 -2.823010 0.143552 -0.732156 7 1 0 -3.255067 -1.957503 -0.453061 8 1 0 -1.257533 -2.375627 0.963983 9 6 0 0.782041 -0.607169 1.405670 10 6 0 0.333265 1.910415 0.391660 11 1 0 -2.129233 2.178422 -0.865746 12 1 0 -3.696135 0.307743 -1.360292 13 16 0 1.981506 -0.282286 -0.188329 14 8 0 1.528763 1.265706 -0.331645 15 8 0 1.750480 -1.355069 -1.130686 16 1 0 1.140904 0.095261 2.163268 17 1 0 0.932552 -1.622579 1.776221 18 1 0 0.199438 2.842398 -0.174969 19 1 0 0.729226 2.114478 1.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387319 0.000000 3 C 2.427942 1.413822 0.000000 4 C 2.800589 2.436947 1.410989 0.000000 5 C 2.423033 2.807325 2.444076 1.411105 0.000000 6 C 1.408981 2.427860 2.813264 2.426261 1.389267 7 H 1.089819 2.151704 3.417606 3.890179 3.404764 8 H 2.153300 1.088634 2.167042 3.421637 3.895825 9 C 3.763045 2.509274 1.466042 2.469371 3.759249 10 C 4.257733 3.748990 2.452050 1.482885 2.538843 11 H 3.413104 3.896267 3.428206 2.167394 1.089016 12 H 2.163395 3.407047 3.901094 3.416774 2.155917 13 S 4.634045 3.690983 2.734526 3.089301 4.204098 14 O 4.757008 4.091464 2.874058 2.441744 3.480464 15 O 4.423528 3.636469 3.202551 3.740413 4.538970 16 H 4.579400 3.381493 2.179748 2.803291 4.193483 17 H 4.058876 2.685226 2.170444 3.425598 4.600643 18 H 4.854079 4.596060 3.418283 2.194449 2.726451 19 H 4.910030 4.201203 2.812575 2.194651 3.385788 6 7 8 9 10 6 C 0.000000 7 H 2.163099 0.000000 8 H 3.416705 2.484549 0.000000 9 C 4.257967 4.645054 2.735396 0.000000 10 C 3.787722 5.343263 4.607423 2.750971 0.000000 11 H 2.154035 4.306238 4.984690 4.625404 2.777912 12 H 1.088053 2.479707 4.306915 5.342441 4.676960 13 S 4.853912 5.504374 4.025081 2.021163 2.803751 14 O 4.511936 5.769648 4.764599 2.661488 1.538842 15 O 4.829234 5.087003 3.804907 2.816084 3.871618 16 H 4.909015 5.512130 3.646378 1.093684 2.661890 17 H 4.849271 4.755841 2.454238 1.091338 3.841640 18 H 4.090162 5.920303 5.536042 3.838927 1.098896 19 H 4.587327 5.990385 4.929224 2.722168 1.101180 11 12 13 14 15 11 H 0.000000 12 H 2.489818 0.000000 13 S 4.838611 5.827284 0.000000 14 O 3.807788 5.410671 1.619196 0.000000 15 O 5.254325 5.699410 1.446470 2.748834 0.000000 16 H 4.920191 5.988119 2.525700 2.782978 3.650366 17 H 5.549966 5.915116 2.599259 3.625018 3.031613 18 H 2.518084 4.796348 3.597165 2.068239 4.575791 19 H 3.647285 5.519082 3.135508 2.086586 4.413459 16 17 18 19 16 H 0.000000 17 H 1.773186 0.000000 18 H 3.728334 4.927537 0.000000 19 H 2.198010 3.761574 1.813021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461202 0.8459082 0.7070949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8110851591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 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) = -0.559353019943E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-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 -0.002332791 0.001908256 0.000710476 2 6 0.000479851 0.000674059 0.002420347 3 6 0.001605867 -0.003920092 -0.007066805 4 6 0.003657231 -0.004380048 -0.007848414 5 6 0.002692223 0.001037040 0.003244819 6 6 -0.000534595 -0.000784255 0.002720674 7 1 -0.000004575 0.000010183 0.000079467 8 1 -0.000184793 -0.000005572 0.000133401 9 6 0.015956581 -0.000777237 -0.020737327 10 6 0.022236800 -0.012336102 -0.016192400 11 1 0.000156289 0.000046104 0.000237832 12 1 0.000082064 0.000253768 0.000126134 13 16 -0.013400964 -0.006305502 0.032475272 14 8 -0.024388394 0.020271322 0.010518476 15 8 -0.006235254 0.005260907 0.002296634 16 1 -0.000277879 -0.000700702 -0.000182578 17 1 0.000927996 -0.000232014 -0.001549900 18 1 0.000783545 -0.000622638 -0.001055490 19 1 -0.001219203 0.000602523 -0.000330618 ------------------------------------------------------------------- Cartesian Forces: Max 0.032475272 RMS 0.008655016 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003423032 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.45410 # 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 -2.573656 -1.141212 -0.213708 2 6 0 -1.458423 -1.376893 0.581228 3 6 0 -0.545377 -0.334563 0.846121 4 6 0 -0.797220 0.952774 0.327062 5 6 0 -1.946737 1.187399 -0.451430 6 6 0 -2.823422 0.143176 -0.729984 7 1 0 -3.255422 -1.957242 -0.452060 8 1 0 -1.259428 -2.375780 0.965447 9 6 0 0.793711 -0.608090 1.390087 10 6 0 0.347710 1.902402 0.380375 11 1 0 -2.127985 2.178972 -0.863391 12 1 0 -3.695591 0.310095 -1.358848 13 16 0 1.977797 -0.284031 -0.178929 14 8 0 1.516706 1.276188 -0.326779 15 8 0 1.746710 -1.351734 -1.129289 16 1 0 1.139156 0.088926 2.161273 17 1 0 0.941046 -1.625072 1.761883 18 1 0 0.204948 2.837474 -0.183818 19 1 0 0.719326 2.119770 1.396109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389681 0.000000 3 C 2.426486 1.410770 0.000000 4 C 2.798738 2.434983 1.410704 0.000000 5 C 2.423214 2.807209 2.442092 1.408008 0.000000 6 C 1.406619 2.427572 2.811020 2.424519 1.391608 7 H 1.089735 2.152602 3.415070 3.888185 3.406086 8 H 2.154474 1.088576 2.165796 3.420591 3.895661 9 C 3.767697 2.513448 1.471011 2.469288 3.758326 10 C 4.260387 3.749164 2.453270 1.488455 2.543150 11 H 3.412379 3.896076 3.427089 2.166028 1.088935 12 H 2.162493 3.408041 3.898887 3.414072 2.156748 13 S 4.631597 3.685077 2.723910 3.080005 4.200158 14 O 4.752649 4.088363 2.867473 2.426182 3.466823 15 O 4.421331 3.633095 3.192263 3.728713 4.533016 16 H 4.575888 3.375291 2.178674 2.803590 4.189940 17 H 4.060814 2.685701 2.171056 3.424262 4.598699 18 H 4.852987 4.594888 3.418419 2.194865 2.724723 19 H 4.906042 4.199200 2.815265 2.191952 3.374998 6 7 8 9 10 6 C 0.000000 7 H 2.162319 0.000000 8 H 3.415509 2.483645 0.000000 9 C 4.259431 4.648569 2.742340 0.000000 10 C 3.792605 5.345312 4.607390 2.742445 0.000000 11 H 2.155434 4.306806 4.984456 4.624088 2.784333 12 H 1.088122 2.481296 4.307105 5.343551 4.680664 13 S 4.851584 5.500983 4.020527 1.992206 2.783970 14 O 4.503666 5.765759 4.765883 2.649690 1.502918 15 O 4.824967 5.083956 3.804399 2.794363 3.850414 16 H 4.905542 5.507144 3.641151 1.095396 2.662082 17 H 4.848435 4.756282 2.457632 1.092791 3.834538 18 H 4.090058 5.919073 5.535632 3.833501 1.101388 19 H 4.580204 5.986350 4.930610 2.728881 1.103206 11 12 13 14 15 11 H 0.000000 12 H 2.489090 0.000000 13 S 4.836560 5.825163 0.000000 14 O 3.792987 5.400606 1.633630 0.000000 15 O 5.248795 5.694999 1.447956 2.757335 0.000000 16 H 4.918445 5.984559 2.513754 2.782542 3.643133 17 H 5.548132 5.914578 2.576819 3.620940 3.013749 18 H 2.517543 4.794012 3.589820 2.044202 4.562939 19 H 3.635386 5.509647 3.137316 2.077448 4.414124 16 17 18 19 16 H 0.000000 17 H 1.771031 0.000000 18 H 3.731851 4.923608 0.000000 19 H 2.210444 3.769191 1.809932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535692 0.8488713 0.7081802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1395801192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 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) = -0.598421852187E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-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 -0.002060533 0.001553689 0.001217205 2 6 0.000179521 0.000147478 0.001970626 3 6 0.002562698 -0.003908687 -0.006992917 4 6 0.003939531 -0.003967039 -0.007449631 5 6 0.002126713 0.000825198 0.002561094 6 6 -0.000512734 -0.000154116 0.002716077 7 1 -0.000067772 0.000045021 0.000132821 8 1 -0.000212428 -0.000020528 0.000172540 9 6 0.013233407 -0.001471081 -0.018194456 10 6 0.013830730 -0.007641101 -0.011799720 11 1 0.000110380 0.000066025 0.000260217 12 1 0.000036000 0.000240607 0.000179804 13 16 -0.011258380 -0.005381144 0.030196420 14 8 -0.015706174 0.014674787 0.005636713 15 8 -0.006361097 0.005892067 0.002365579 16 1 -0.000128826 -0.000695111 -0.000295129 17 1 0.000854904 -0.000299308 -0.001459284 18 1 0.000376567 -0.000376470 -0.000833810 19 1 -0.000942505 0.000469714 -0.000384152 ------------------------------------------------------------------- Cartesian Forces: Max 0.030196420 RMS 0.006926178 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 = 0.000005851 at pt 33 Maximum DWI gradient std dev = 0.004438404 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26518 NET REACTION COORDINATE UP TO THIS POINT = 3.71928 # 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 -2.575673 -1.139753 -0.212174 2 6 0 -1.458349 -1.377002 0.582994 3 6 0 -0.542365 -0.338552 0.838847 4 6 0 -0.793169 0.948807 0.319644 5 6 0 -1.944846 1.188112 -0.449175 6 6 0 -2.823985 0.143284 -0.727172 7 1 0 -3.256761 -1.956423 -0.449950 8 1 0 -1.262171 -2.376141 0.967819 9 6 0 0.805910 -0.610069 1.372801 10 6 0 0.358112 1.896817 0.370128 11 1 0 -2.126974 2.179902 -0.860062 12 1 0 -3.695578 0.312938 -1.356219 13 16 0 1.973975 -0.285917 -0.167728 14 8 0 1.507668 1.285551 -0.324142 15 8 0 1.741680 -1.346922 -1.127474 16 1 0 1.138354 0.080687 2.157881 17 1 0 0.950745 -1.629173 1.744714 18 1 0 0.207381 2.833991 -0.192715 19 1 0 0.709658 2.125194 1.392262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391759 0.000000 3 C 2.425058 1.408142 0.000000 4 C 2.796826 2.433353 1.410592 0.000000 5 C 2.423441 2.807466 2.440627 1.405244 0.000000 6 C 1.404658 2.427502 2.808980 2.422582 1.393497 7 H 1.089665 2.153367 3.412689 3.886120 3.407232 8 H 2.155534 1.088511 2.164838 3.419851 3.895873 9 C 3.771977 2.517707 1.475356 2.469067 3.757621 10 C 4.262268 3.750031 2.455083 1.492219 2.545022 11 H 3.411920 3.896286 3.426353 2.164795 1.088874 12 H 2.161791 3.409053 3.896859 3.411279 2.157248 13 S 4.629287 3.678980 2.710707 3.069065 4.196324 14 O 4.750611 4.087706 2.862323 2.412821 3.456151 15 O 4.418170 3.628607 3.178064 3.713486 4.525148 16 H 4.571720 3.368678 2.177252 2.804198 4.186795 17 H 4.062581 2.686432 2.171560 3.423162 4.597249 18 H 4.851433 4.594436 3.419250 2.194887 2.721538 19 H 4.901785 4.197684 2.818489 2.189266 3.363838 6 7 8 9 10 6 C 0.000000 7 H 2.161693 0.000000 8 H 3.414639 2.482866 0.000000 9 C 4.260700 4.651923 2.749542 0.000000 10 C 3.795351 5.346709 4.608766 2.736851 0.000000 11 H 2.156687 4.307412 4.984633 4.622925 2.787321 12 H 1.088190 2.482718 4.307409 5.344426 4.682024 13 S 4.849495 5.498258 4.016359 1.960276 2.768507 14 O 4.497824 5.764201 4.769608 2.639215 1.475512 15 O 4.819362 5.080841 3.804296 2.769475 3.831307 16 H 4.901793 5.501603 3.635212 1.097275 2.665176 17 H 4.847722 4.756758 2.461407 1.094472 3.830575 18 H 4.088365 5.917307 5.536416 3.830226 1.103543 19 H 4.572374 5.982126 4.932574 2.737026 1.104761 11 12 13 14 15 11 H 0.000000 12 H 2.488422 0.000000 13 S 4.835016 5.823656 0.000000 14 O 3.781230 5.393045 1.646639 0.000000 15 O 5.241802 5.689573 1.449415 2.762249 0.000000 16 H 4.917017 5.980781 2.498223 2.783618 3.632578 17 H 5.546735 5.914043 2.551230 3.617450 2.992442 18 H 2.514438 4.789837 3.585429 2.026249 4.550591 19 H 3.622491 5.499503 3.137758 2.070715 4.412451 16 17 18 19 16 H 0.000000 17 H 1.769046 0.000000 18 H 3.738006 4.921997 0.000000 19 H 2.224851 3.778574 1.807436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615741 0.8519402 0.7091494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4652254452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000020 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 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) = -0.628160421722E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001794400 0.001225390 0.001693430 2 6 -0.000027020 -0.000337423 0.001403506 3 6 0.003153965 -0.003715464 -0.006828038 4 6 0.003767405 -0.003549524 -0.006699643 5 6 0.001498199 0.000536500 0.001769725 6 6 -0.000575885 0.000339870 0.002631152 7 1 -0.000142150 0.000083902 0.000204328 8 1 -0.000223049 -0.000029822 0.000201522 9 6 0.009947854 -0.002216534 -0.014568473 10 6 0.006337519 -0.003199800 -0.007737137 11 1 0.000056955 0.000077666 0.000272744 12 1 -0.000029070 0.000213490 0.000240475 13 16 -0.008029960 -0.004220024 0.026488173 14 8 -0.007562964 0.009337347 0.001263438 15 8 -0.006387021 0.006313678 0.002231913 16 1 -0.000044879 -0.000688453 -0.000305020 17 1 0.000692740 -0.000369891 -0.001273126 18 1 0.000035128 -0.000166378 -0.000622125 19 1 -0.000673366 0.000365471 -0.000366845 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488173 RMS 0.005316249 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 = 0.000003888 at pt 33 Maximum DWI gradient std dev = 0.004972655 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98382 # 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 -2.578068 -1.138226 -0.209535 2 6 0 -1.458458 -1.377759 0.584498 3 6 0 -0.537885 -0.343497 0.829505 4 6 0 -0.788246 0.944151 0.310949 5 6 0 -1.943184 1.188643 -0.447267 6 6 0 -2.824920 0.143943 -0.723582 7 1 0 -3.259815 -1.954724 -0.445824 8 1 0 -1.265816 -2.376762 0.971246 9 6 0 0.817437 -0.613721 1.355365 10 6 0 0.363453 1.894517 0.361223 11 1 0 -2.126510 2.181220 -0.855609 12 1 0 -3.696758 0.316185 -1.351698 13 16 0 1.970791 -0.287763 -0.155026 14 8 0 1.502876 1.293203 -0.324343 15 8 0 1.734999 -1.340200 -1.125328 16 1 0 1.137850 0.069826 2.154227 17 1 0 0.960293 -1.635673 1.725581 18 1 0 0.206167 2.832261 -0.201650 19 1 0 0.700694 2.130917 1.387257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393338 0.000000 3 C 2.423540 1.406123 0.000000 4 C 2.794756 2.432134 1.410538 0.000000 5 C 2.423616 2.808188 2.439768 1.403051 0.000000 6 C 1.403259 2.427729 2.807170 2.420460 1.394706 7 H 1.089624 2.153913 3.410487 3.883920 3.407972 8 H 2.156438 1.088436 2.164288 3.419435 3.896553 9 C 3.775377 2.521445 1.478664 2.469006 3.757530 10 C 4.263313 3.751932 2.457723 1.494032 2.544109 11 H 3.411750 3.896990 3.426009 2.163827 1.088834 12 H 2.161323 3.410028 3.895036 3.408545 2.157359 13 S 4.627999 3.673518 2.695526 3.057291 4.193374 14 O 4.751750 4.090174 2.859171 2.403055 3.449837 15 O 4.413843 3.622579 3.159239 3.694308 4.514847 16 H 4.566707 3.361602 2.175733 2.805702 4.184770 17 H 4.063512 2.686809 2.171914 3.422582 4.596544 18 H 4.849411 4.594917 3.420867 2.194669 2.716894 19 H 4.897685 4.197280 2.822745 2.187188 3.353125 6 7 8 9 10 6 C 0.000000 7 H 2.161177 0.000000 8 H 3.414264 2.482385 0.000000 9 C 4.261788 4.654735 2.756049 0.000000 10 C 3.795659 5.347527 4.611992 2.735997 0.000000 11 H 2.157708 4.307939 4.985318 4.622437 2.786179 12 H 1.088255 2.483658 4.307844 5.345173 4.680870 13 S 4.848553 5.497505 4.013481 1.928147 2.759057 14 O 4.495554 5.766022 4.776280 2.632034 1.459406 15 O 4.812165 5.078142 3.804599 2.742905 3.815018 16 H 4.898043 5.495319 3.628065 1.099128 2.672836 17 H 4.846985 4.756690 2.464507 1.096291 3.831440 18 H 4.084966 5.915055 5.538623 3.830501 1.104956 19 H 4.564390 5.978150 4.935524 2.747305 1.105605 11 12 13 14 15 11 H 0.000000 12 H 2.487999 0.000000 13 S 4.834726 5.823907 0.000000 14 O 3.774025 5.389455 1.657428 0.000000 15 O 5.233010 5.683207 1.450761 2.762294 0.000000 16 H 4.916620 5.977093 2.480788 2.788047 3.619426 17 H 5.546131 5.913335 2.524807 3.615924 2.969033 18 H 2.508565 4.783938 3.584777 2.016236 4.538715 19 H 3.609163 5.489327 3.137164 2.067568 4.408120 16 17 18 19 16 H 0.000000 17 H 1.767482 0.000000 18 H 3.748231 4.923958 0.000000 19 H 2.242197 3.790654 1.805842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697052 0.8548317 0.7098559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7546603768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000097 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 0.000007 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) = -0.650349515209E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.001633731 0.000949412 0.002036669 2 6 -0.000109716 -0.000694410 0.000765527 3 6 0.003166223 -0.003352128 -0.006424717 4 6 0.003245370 -0.003047575 -0.005731566 5 6 0.000920104 0.000227993 0.001014411 6 6 -0.000762927 0.000575053 0.002475472 7 1 -0.000215569 0.000115109 0.000284664 8 1 -0.000208493 -0.000034136 0.000198997 9 6 0.006466136 -0.002866406 -0.010160989 10 6 0.001890304 -0.000471514 -0.005174057 11 1 0.000007137 0.000072421 0.000258926 12 1 -0.000104420 0.000175301 0.000296799 13 16 -0.004049070 -0.002816313 0.021581242 14 8 -0.002167417 0.005591945 -0.001258315 15 8 -0.006242705 0.006429996 0.001841402 16 1 -0.000058506 -0.000675343 -0.000196998 17 1 0.000455743 -0.000424514 -0.001005651 18 1 -0.000145683 -0.000051489 -0.000474838 19 1 -0.000452782 0.000296597 -0.000326977 ------------------------------------------------------------------- Cartesian Forces: Max 0.021581242 RMS 0.004041722 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 = 0.000002031 at pt 33 Maximum DWI gradient std dev = 0.004024446 at pt 35 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26433 NET REACTION COORDINATE UP TO THIS POINT = 4.24815 # 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 -2.581096 -1.136682 -0.205620 2 6 0 -1.458693 -1.379263 0.585304 3 6 0 -0.532475 -0.349207 0.818305 4 6 0 -0.782836 0.939011 0.301282 5 6 0 -1.941916 1.188808 -0.445997 6 6 0 -2.826598 0.144999 -0.719161 7 1 0 -3.265293 -1.952024 -0.438763 8 1 0 -1.270019 -2.377710 0.975204 9 6 0 0.826509 -0.619456 1.340555 10 6 0 0.365194 1.894656 0.352825 11 1 0 -2.126804 2.182651 -0.850469 12 1 0 -3.699904 0.319619 -1.344678 13 16 0 1.969350 -0.289176 -0.141848 14 8 0 1.501949 1.299302 -0.326720 15 8 0 1.726564 -1.331381 -1.123197 16 1 0 1.135939 0.055988 2.152618 17 1 0 0.967413 -1.645013 1.706638 18 1 0 0.202466 2.831564 -0.211290 19 1 0 0.692750 2.137047 1.380928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394344 0.000000 3 C 2.421856 1.404700 0.000000 4 C 2.792703 2.431428 1.410496 0.000000 5 C 2.423683 2.809284 2.439359 1.401531 0.000000 6 C 1.402392 2.428203 2.805538 2.418413 1.395284 7 H 1.089616 2.154199 3.408450 3.881796 3.408256 8 H 2.157178 1.088355 2.164120 3.419380 3.897603 9 C 3.777558 2.523857 1.480749 2.469595 3.758426 10 C 4.263977 3.754884 2.461179 1.494620 2.541475 11 H 3.411772 3.898083 3.425930 2.163197 1.088809 12 H 2.161018 3.410873 3.893382 3.406188 2.157230 13 S 4.629135 3.669948 2.680416 3.046201 4.192248 14 O 4.756042 4.095351 2.857892 2.396756 3.447701 15 O 4.408604 3.614849 3.136456 3.671636 4.501966 16 H 4.560712 3.353883 2.174438 2.808714 4.184408 17 H 4.062886 2.685889 2.172076 3.422802 4.596583 18 H 4.847187 4.596202 3.423084 2.194381 2.711477 19 H 4.894129 4.198351 2.828282 2.185928 3.343393 6 7 8 9 10 6 C 0.000000 7 H 2.160690 0.000000 8 H 3.414363 2.482263 0.000000 9 C 4.262865 4.656667 2.760501 0.000000 10 C 3.794469 5.348270 4.616751 2.740289 0.000000 11 H 2.158467 4.308271 4.986387 4.623251 2.782250 12 H 1.088313 2.483934 4.308338 5.346097 4.678385 13 S 4.850043 5.500428 4.012891 1.900707 2.754476 14 O 4.496971 5.771505 4.785314 2.630144 1.452046 15 O 4.803565 5.076641 3.804945 2.717905 3.799906 16 H 4.894562 5.488006 3.619092 1.100644 2.685890 17 H 4.845943 4.755291 2.465348 1.098015 3.837282 18 H 4.080538 5.912682 5.541887 3.834996 1.105668 19 H 4.556801 5.974770 4.939647 2.760042 1.105912 11 12 13 14 15 11 H 0.000000 12 H 2.487926 0.000000 13 S 4.836378 5.827338 0.000000 14 O 3.771269 5.390296 1.666104 0.000000 15 O 5.222188 5.676390 1.451958 2.757775 0.000000 16 H 4.918000 5.973772 2.465418 2.797661 3.606188 17 H 5.546529 5.912203 2.501814 3.617909 2.946633 18 H 2.501027 4.777335 3.586882 2.012413 4.525987 19 H 3.595983 5.479724 3.136099 2.067046 4.401069 16 17 18 19 16 H 0.000000 17 H 1.766551 0.000000 18 H 3.763410 4.929841 0.000000 19 H 2.263345 3.805983 1.804962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774855 0.8571515 0.7101823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9823285815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 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) = -0.667166908859E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 -0.001641980 0.000713625 0.002174669 2 6 -0.000133176 -0.000873410 0.000148803 3 6 0.002638390 -0.002865074 -0.005654065 4 6 0.002619727 -0.002503107 -0.004795653 5 6 0.000507633 -0.000045614 0.000430081 6 6 -0.001038441 0.000570819 0.002308141 7 1 -0.000269966 0.000128498 0.000348933 8 1 -0.000170002 -0.000037655 0.000151122 9 6 0.003457831 -0.003194424 -0.005932516 10 6 0.000372244 0.000368630 -0.004059914 11 1 -0.000022914 0.000048103 0.000209727 12 1 -0.000169917 0.000139053 0.000337113 13 16 -0.000293449 -0.001350327 0.016443054 14 8 0.000396903 0.003467320 -0.001913064 15 8 -0.005848737 0.006297170 0.001275442 16 1 -0.000144881 -0.000645203 -0.000034131 17 1 0.000214042 -0.000433710 -0.000722921 18 1 -0.000168256 -0.000030426 -0.000412500 19 1 -0.000305051 0.000245733 -0.000302321 ------------------------------------------------------------------- Cartesian Forces: Max 0.016443054 RMS 0.003075129 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 = 0.000001039 at pt 33 Maximum DWI gradient std dev = 0.003712017 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.51266 # 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 -2.585165 -1.135225 -0.200515 2 6 0 -1.459079 -1.381428 0.585020 3 6 0 -0.527104 -0.355314 0.806176 4 6 0 -0.777306 0.933632 0.290909 5 6 0 -1.941051 1.188435 -0.445525 6 6 0 -2.829429 0.146194 -0.713847 7 1 0 -3.273519 -1.948547 -0.428476 8 1 0 -1.274144 -2.379116 0.978415 9 6 0 0.832079 -0.627023 1.330328 10 6 0 0.365729 1.895452 0.343808 11 1 0 -2.127656 2.183673 -0.845696 12 1 0 -3.705517 0.323176 -1.334875 13 16 0 1.970367 -0.289782 -0.129201 14 8 0 1.503834 1.304209 -0.329942 15 8 0 1.716702 -1.320451 -1.121524 16 1 0 1.130982 0.039582 2.154825 17 1 0 0.970662 -1.656721 1.689781 18 1 0 0.198374 2.830519 -0.222744 19 1 0 0.685692 2.143446 1.373063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394902 0.000000 3 C 2.420187 1.403709 0.000000 4 C 2.791061 2.431217 1.410490 0.000000 5 C 2.423697 2.810429 2.439090 1.400557 0.000000 6 C 1.401859 2.428691 2.804047 2.416774 1.395521 7 H 1.089629 2.154296 3.406693 3.880148 3.408287 8 H 2.157757 1.088275 2.164142 3.419622 3.898691 9 C 3.778796 2.524681 1.481870 2.471064 3.760291 10 C 4.264864 3.758464 2.465133 1.494800 2.538534 11 H 3.411841 3.899216 3.425916 2.162849 1.088787 12 H 2.160763 3.411474 3.891883 3.404445 2.157071 13 S 4.633868 3.669183 2.667693 3.036930 4.193373 14 O 4.763140 4.102274 2.858232 2.392986 3.448767 15 O 4.403252 3.605772 3.111620 3.646359 4.486718 16 H 4.553850 3.345440 2.173487 2.813374 4.185579 17 H 4.060676 2.683268 2.172032 3.423765 4.597012 18 H 4.845174 4.597840 3.425569 2.194077 2.706143 19 H 4.891251 4.200689 2.834790 2.185194 3.334530 6 7 8 9 10 6 C 0.000000 7 H 2.160230 0.000000 8 H 3.414653 2.482385 0.000000 9 C 4.264171 4.657870 2.762218 0.000000 10 C 3.793095 5.349475 4.622104 2.748378 0.000000 11 H 2.158979 4.308401 4.987475 4.625486 2.777582 12 H 1.088361 2.483729 4.308743 5.347519 4.676010 13 S 4.854887 5.508123 4.014845 1.881397 2.752063 14 O 4.501727 5.780419 4.795398 2.633896 1.448720 15 O 4.794221 5.077118 3.804691 2.697216 3.783432 16 H 4.891370 5.479574 3.608140 1.101590 2.703636 17 H 4.844443 4.752395 2.463139 1.099405 3.846495 18 H 4.076073 5.910655 5.545394 3.842943 1.106047 19 H 4.549756 5.972044 4.944722 2.774663 1.106003 11 12 13 14 15 11 H 0.000000 12 H 2.488050 0.000000 13 S 4.839952 5.834812 0.000000 14 O 3.771893 5.395336 1.672949 0.000000 15 O 5.209035 5.669875 1.453041 2.749683 0.000000 16 H 4.921278 5.970775 2.455569 2.812893 3.595444 17 H 5.547688 5.910600 2.485282 3.623626 2.927984 18 H 2.493370 4.771160 3.589567 2.011303 4.510396 19 H 3.583216 5.470743 3.134929 2.067341 4.391414 16 17 18 19 16 H 0.000000 17 H 1.766186 0.000000 18 H 3.783110 4.938573 0.000000 19 H 2.288160 3.823975 1.804480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848895 0.8585747 0.7100845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1432559802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680289006403E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764592 0.000505544 0.002129668 2 6 -0.000190892 -0.000899126 -0.000342774 3 6 0.001889855 -0.002347840 -0.004598690 4 6 0.002051695 -0.002044830 -0.004024281 5 6 0.000263695 -0.000275594 0.000022823 6 6 -0.001319903 0.000468588 0.002178562 7 1 -0.000294177 0.000125630 0.000375010 8 1 -0.000121957 -0.000045268 0.000072144 9 6 0.001431803 -0.003067906 -0.002884939 10 6 0.000180726 0.000245995 -0.003582961 11 1 -0.000027086 0.000014315 0.000135227 12 1 -0.000211780 0.000115733 0.000358312 13 16 0.002268635 -0.000186418 0.012179352 14 8 0.001546093 0.002175862 -0.001628373 15 8 -0.005185489 0.006046850 0.000703729 16 1 -0.000227597 -0.000584620 0.000085806 17 1 0.000045207 -0.000386984 -0.000494818 18 1 -0.000115610 -0.000057991 -0.000396220 19 1 -0.000218623 0.000198060 -0.000287575 ------------------------------------------------------------------- Cartesian Forces: Max 0.012179352 RMS 0.002413811 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 = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.003715321 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 4.77720 # 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 -2.590498 -1.133974 -0.194584 2 6 0 -1.459767 -1.384000 0.583565 3 6 0 -0.522627 -0.361365 0.794478 4 6 0 -0.772027 0.928189 0.280230 5 6 0 -1.940518 1.187398 -0.445919 6 6 0 -2.833614 0.147357 -0.707683 7 1 0 -3.284049 -1.944753 -0.415798 8 1 0 -1.277630 -2.381101 0.979572 9 6 0 0.834464 -0.635314 1.324517 10 6 0 0.366381 1.895644 0.333908 11 1 0 -2.128490 2.183779 -0.842543 12 1 0 -3.713530 0.326940 -1.322586 13 16 0 1.973598 -0.289546 -0.117663 14 8 0 1.507947 1.307909 -0.332875 15 8 0 1.706330 -1.307752 -1.120644 16 1 0 1.123065 0.022315 2.160330 17 1 0 0.970564 -1.669178 1.675834 18 1 0 0.195389 2.828129 -0.236354 19 1 0 0.679260 2.149671 1.363926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.418937 1.403032 0.000000 4 C 2.790126 2.431300 1.410533 0.000000 5 C 2.423719 2.811237 2.438784 1.399948 0.000000 6 C 1.401494 2.428957 2.802846 2.415743 1.395646 7 H 1.089638 2.154338 3.405486 3.879241 3.408278 8 H 2.158145 1.088212 2.164168 3.419958 3.899440 9 C 3.779774 2.524487 1.482459 2.473033 3.762612 10 C 4.266266 3.762075 2.469119 1.494932 2.536046 11 H 3.411860 3.900003 3.425842 2.162665 1.088770 12 H 2.160523 3.411770 3.890705 3.403375 2.156966 13 S 4.642192 3.671178 2.658627 3.029795 4.196359 14 O 4.772753 4.110179 2.860181 2.391311 3.452422 15 O 4.398922 3.596430 3.087327 3.619963 4.469959 16 H 4.546776 3.336904 2.172801 2.818999 4.187540 17 H 4.057841 2.679718 2.171815 3.425004 4.597419 18 H 4.843674 4.599331 3.427978 2.193747 2.701484 19 H 4.889029 4.203717 2.841498 2.184640 3.326372 6 7 8 9 10 6 C 0.000000 7 H 2.159864 0.000000 8 H 3.414823 2.482574 0.000000 9 C 4.265819 4.658913 2.761829 0.000000 10 C 3.792280 5.351294 4.627116 2.757926 0.000000 11 H 2.159260 4.308388 4.988206 4.628448 2.773345 12 H 1.088397 2.483407 4.308947 5.349517 4.674450 13 S 4.862952 5.520095 4.018583 1.870044 2.749931 14 O 4.509603 5.792229 4.805284 2.641334 1.446791 15 O 4.785287 5.080005 3.803550 2.681628 3.764695 16 H 4.888399 5.470689 3.596377 1.101975 2.723554 17 H 4.842801 4.748957 2.458860 1.100373 3.856651 18 H 4.072290 5.909238 5.548363 3.852295 1.106330 19 H 4.543249 5.969887 4.950257 2.789586 1.106056 11 12 13 14 15 11 H 0.000000 12 H 2.488100 0.000000 13 S 4.844576 5.845966 0.000000 14 O 3.774995 5.404225 1.677800 0.000000 15 O 5.193648 5.664616 1.454010 2.738909 0.000000 16 H 4.925625 5.967927 2.451513 2.831423 3.588044 17 H 5.549022 5.908955 2.475095 3.631355 2.914150 18 H 2.486577 4.766077 3.591102 2.010769 4.491149 19 H 3.571153 5.462262 3.133720 2.067467 4.379696 16 17 18 19 16 H 0.000000 17 H 1.766108 0.000000 18 H 3.804901 4.948043 0.000000 19 H 2.314491 3.842623 1.804254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922393 0.8589754 0.7095895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2471134936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000435 -0.000219 -0.000029 Rot= 1.000000 -0.000010 -0.000078 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) = -0.691033687353E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001879050 0.000347541 0.001989274 2 6 -0.000292495 -0.000839495 -0.000633722 3 6 0.001229354 -0.001901217 -0.003553366 4 6 0.001590665 -0.001726101 -0.003418597 5 6 0.000128590 -0.000457019 -0.000256068 6 6 -0.001539514 0.000375980 0.002082595 7 1 -0.000291085 0.000114055 0.000364710 8 1 -0.000082554 -0.000055705 -0.000003299 9 6 0.000384260 -0.002604138 -0.001266830 10 6 0.000275930 -0.000084448 -0.003261640 11 1 -0.000014608 -0.000016136 0.000057605 12 1 -0.000230689 0.000104239 0.000363952 13 16 0.003418465 0.000424137 0.009240696 14 8 0.002164321 0.001317171 -0.001066522 15 8 -0.004343592 0.005737919 0.000233946 16 1 -0.000257550 -0.000490965 0.000126540 17 1 -0.000031028 -0.000309075 -0.000341310 18 1 -0.000056997 -0.000092927 -0.000385933 19 1 -0.000172424 0.000156185 -0.000272030 ------------------------------------------------------------------- Cartesian Forces: Max 0.009240696 RMS 0.002000304 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003858403 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.04213 # 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 -2.596987 -1.132937 -0.188160 2 6 0 -1.460893 -1.386741 0.581248 3 6 0 -0.519315 -0.367129 0.783947 4 6 0 -0.767216 0.922723 0.269544 5 6 0 -1.940234 1.185698 -0.447148 6 6 0 -2.839091 0.148462 -0.700784 7 1 0 -3.296047 -1.940984 -0.401873 8 1 0 -1.280423 -2.383657 0.978383 9 6 0 0.834834 -0.643201 1.321429 10 6 0 0.367432 1.894865 0.323359 11 1 0 -2.128830 2.182790 -0.841671 12 1 0 -3.723509 0.330996 -1.308362 13 16 0 1.978178 -0.288816 -0.107188 14 8 0 1.513938 1.310500 -0.334825 15 8 0 1.696417 -1.293791 -1.120692 16 1 0 1.113527 0.006125 2.167113 17 1 0 0.968746 -1.680769 1.664578 18 1 0 0.193844 2.824182 -0.251764 19 1 0 0.673036 2.155524 1.353988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.418300 1.402592 0.000000 4 C 2.789856 2.431454 1.410597 0.000000 5 C 2.423730 2.811549 2.438417 1.399562 0.000000 6 C 1.401207 2.428967 2.802075 2.415302 1.395755 7 H 1.089632 2.154414 3.404913 3.878995 3.408287 8 H 2.158348 1.088176 2.164133 3.420231 3.899715 9 C 3.781018 2.524100 1.482842 2.474903 3.764803 10 C 4.268140 3.765397 2.472869 1.495119 2.534151 11 H 3.411787 3.900306 3.425677 2.162536 1.088765 12 H 2.160324 3.411843 3.889987 3.402881 2.156913 13 S 4.653088 3.675131 2.652871 3.024391 4.200443 14 O 4.784516 4.118727 2.863600 2.391505 3.458251 15 O 4.396454 3.588014 3.065260 3.593769 4.452725 16 H 4.540120 3.329066 2.172243 2.824556 4.189416 17 H 4.055516 2.676416 2.171517 3.426055 4.597628 18 H 4.842682 4.600427 3.430125 2.193386 2.697609 19 H 4.887253 4.206948 2.847881 2.184065 3.318709 6 7 8 9 10 6 C 0.000000 7 H 2.159616 0.000000 8 H 3.414773 2.482701 0.000000 9 C 4.267763 4.660278 2.760648 0.000000 10 C 3.792174 5.353576 4.631439 2.767018 0.000000 11 H 2.159354 4.308286 4.988469 4.631256 2.769751 12 H 1.088423 2.483211 4.308968 5.351948 4.673756 13 S 4.873361 5.534794 4.023096 1.863805 2.747423 14 O 4.520301 5.806255 4.814536 2.649775 1.445394 15 O 4.777787 5.085298 3.802039 2.670120 3.744197 16 H 4.885518 5.462167 3.585405 1.102033 2.742886 17 H 4.841554 4.746197 2.454318 1.101014 3.865955 18 H 4.069372 5.908356 5.550523 3.861159 1.106584 19 H 4.537116 5.968085 4.955929 2.803587 1.106134 11 12 13 14 15 11 H 0.000000 12 H 2.487959 0.000000 13 S 4.849311 5.859711 0.000000 14 O 3.779886 5.416461 1.680818 0.000000 15 O 5.176580 5.661338 1.454837 2.726392 0.000000 16 H 4.929861 5.965013 2.450930 2.849810 3.583183 17 H 5.550077 5.907861 2.468935 3.639030 2.904649 18 H 2.480764 4.762145 3.591031 2.010169 4.468831 19 H 3.559791 5.454045 3.132608 2.067189 4.366820 16 17 18 19 16 H 0.000000 17 H 1.766102 0.000000 18 H 3.825994 4.956553 0.000000 19 H 2.339898 3.860188 1.804209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998934 0.8584817 0.7087706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3117345385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 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) = -0.700224181815E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001912399 0.000250503 0.001835209 2 6 -0.000393376 -0.000750292 -0.000732691 3 6 0.000756848 -0.001559745 -0.002737359 4 6 0.001234658 -0.001503671 -0.002950447 5 6 0.000046628 -0.000576228 -0.000442093 6 6 -0.001662478 0.000317542 0.001992020 7 1 -0.000272961 0.000100042 0.000337361 8 1 -0.000058969 -0.000061913 -0.000051831 9 6 -0.000064141 -0.002046653 -0.000589194 10 6 0.000343077 -0.000332707 -0.002969005 11 1 0.000000395 -0.000037964 -0.000005495 12 1 -0.000233169 0.000097489 0.000358804 13 16 0.003636317 0.000556786 0.007314016 14 8 0.002497656 0.000790665 -0.000477759 15 8 -0.003453892 0.005363404 -0.000133944 16 1 -0.000245791 -0.000383504 0.000116368 17 1 -0.000050488 -0.000232296 -0.000239258 18 1 -0.000016483 -0.000117927 -0.000369771 19 1 -0.000151433 0.000126466 -0.000254933 ------------------------------------------------------------------- Cartesian Forces: Max 0.007314016 RMS 0.001717314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004227375 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30744 # 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 -2.604375 -1.132035 -0.181364 2 6 0 -1.462499 -1.389510 0.578506 3 6 0 -0.517024 -0.372589 0.774530 4 6 0 -0.762909 0.917230 0.258896 5 6 0 -1.940156 1.183442 -0.449119 6 6 0 -2.845641 0.149540 -0.693268 7 1 0 -3.308884 -1.937339 -0.387308 8 1 0 -1.282822 -2.386617 0.975483 9 6 0 0.834137 -0.650156 1.319578 10 6 0 0.368742 1.893269 0.312397 11 1 0 -2.128588 2.180812 -0.843054 12 1 0 -3.734979 0.335332 -1.292649 13 16 0 1.983373 -0.288001 -0.097529 14 8 0 1.521449 1.312306 -0.335413 15 8 0 1.687606 -1.279016 -1.121710 16 1 0 1.103466 -0.007879 2.173568 17 1 0 0.966363 -1.690734 1.655597 18 1 0 0.193448 2.818900 -0.268582 19 1 0 0.666498 2.161198 1.343583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.418166 1.402311 0.000000 4 C 2.790038 2.431589 1.410663 0.000000 5 C 2.423698 2.811450 2.438002 1.399309 0.000000 6 C 1.400959 2.428819 2.801696 2.415312 1.395874 7 H 1.089615 2.154542 3.404819 3.879192 3.408300 8 H 2.158420 1.088162 2.164056 3.420411 3.899603 9 C 3.782644 2.523958 1.483158 2.476348 3.766573 10 C 4.270327 3.768408 2.476341 1.495376 2.532740 11 H 3.411622 3.900219 3.425430 2.162409 1.088778 12 H 2.160182 3.411813 3.889681 3.402807 2.156901 13 S 4.665497 3.680269 2.649458 3.020213 4.205098 14 O 4.798016 4.127832 2.868138 2.393236 3.465869 15 O 4.396244 3.581356 3.045937 3.568556 4.435847 16 H 4.534040 3.322244 2.171707 2.829338 4.190629 17 H 4.054226 2.673992 2.171226 3.426752 4.597671 18 H 4.842036 4.601134 3.431975 2.192989 2.694362 19 H 4.885638 4.210166 2.853878 2.183394 3.311259 6 7 8 9 10 6 C 0.000000 7 H 2.159460 0.000000 8 H 3.414561 2.482737 0.000000 9 C 4.269874 4.662072 2.759567 0.000000 10 C 3.792652 5.356125 4.635167 2.774891 0.000000 11 H 2.159321 4.308129 4.988367 4.633475 2.766659 12 H 1.088439 2.483190 4.308887 5.354600 4.673742 13 S 4.885256 5.550881 4.027850 1.860132 2.744634 14 O 4.533383 5.821941 4.823319 2.657564 1.444268 15 O 4.772281 5.092902 3.801111 2.661533 3.722829 16 H 4.882517 5.454332 3.576055 1.101979 2.760098 17 H 4.840986 4.744683 2.450640 1.101451 3.873812 18 H 4.067174 5.907812 5.551980 3.868731 1.106822 19 H 4.531076 5.966377 4.961649 2.816450 1.106250 11 12 13 14 15 11 H 0.000000 12 H 2.487655 0.000000 13 S 4.853768 5.875067 0.000000 14 O 3.786129 5.431465 1.682540 0.000000 15 O 5.158623 5.660369 1.455519 2.713083 0.000000 16 H 4.933209 5.961796 2.451649 2.865760 3.579925 17 H 5.550752 5.907599 2.464837 3.645612 2.898817 18 H 2.475687 4.759135 3.589697 2.009447 4.444463 19 H 3.548841 5.445779 3.132018 2.066539 4.353780 16 17 18 19 16 H 0.000000 17 H 1.766095 0.000000 18 H 3.844854 4.963533 0.000000 19 H 2.363199 3.876164 1.804279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079477 0.8572966 0.7076894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3500068414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 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) = -0.708264097557E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001866089 0.000199053 0.001704576 2 6 -0.000467906 -0.000653837 -0.000700841 3 6 0.000447005 -0.001302077 -0.002175309 4 6 0.000964487 -0.001327715 -0.002594797 5 6 -0.000015011 -0.000632015 -0.000557758 6 6 -0.001686367 0.000280615 0.001887658 7 1 -0.000249641 0.000087633 0.000308687 8 1 -0.000048103 -0.000060755 -0.000071370 9 6 -0.000240685 -0.001554803 -0.000345552 10 6 0.000343312 -0.000455091 -0.002689180 11 1 0.000009800 -0.000051528 -0.000048113 12 1 -0.000224156 0.000090724 0.000345786 13 16 0.003424827 0.000428058 0.005957077 14 8 0.002622042 0.000505002 0.000067195 15 8 -0.002606959 0.004924470 -0.000422298 16 1 -0.000218473 -0.000284450 0.000088606 17 1 -0.000049651 -0.000170569 -0.000166810 18 1 0.000007235 -0.000131712 -0.000349171 19 1 -0.000145668 0.000108997 -0.000238387 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957077 RMS 0.001495666 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004556842 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.57291 # 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 -2.612417 -1.131182 -0.174175 2 6 0 -1.464568 -1.392216 0.575724 3 6 0 -0.515516 -0.377773 0.765882 4 6 0 -0.759069 0.911730 0.248197 5 6 0 -1.940293 1.180783 -0.451727 6 6 0 -2.852991 0.150604 -0.685261 7 1 0 -3.322226 -1.933782 -0.372210 8 1 0 -1.285159 -2.389731 0.971787 9 6 0 0.832860 -0.656127 1.318150 10 6 0 0.370089 1.891155 0.301175 11 1 0 -2.127960 2.178065 -0.846320 12 1 0 -3.747495 0.339846 -1.275830 13 16 0 1.988759 -0.287375 -0.088540 14 8 0 1.530124 1.313659 -0.334406 15 8 0 1.680269 -1.263812 -1.123698 16 1 0 1.093406 -0.019420 2.178945 17 1 0 0.963840 -1.698987 1.648556 18 1 0 0.193838 2.812592 -0.286570 19 1 0 0.659178 2.167033 1.332895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418331 1.402125 0.000000 4 C 2.790482 2.431702 1.410721 0.000000 5 C 2.423627 2.811102 2.437551 1.399133 0.000000 6 C 1.400736 2.428600 2.801569 2.415609 1.396004 7 H 1.089593 2.154708 3.405001 3.879641 3.408310 8 H 2.158423 1.088159 2.163960 3.420527 3.899252 9 C 3.784527 2.524124 1.483442 2.477340 3.767901 10 C 4.272683 3.771190 2.479574 1.495687 2.531670 11 H 3.411392 3.899898 3.425124 2.162275 1.088804 12 H 2.160086 3.411752 3.889634 3.402999 2.156920 13 S 4.678692 3.686107 2.647565 3.016919 4.210088 14 O 4.812855 4.137424 2.873364 2.396117 3.474941 15 O 4.398447 3.576944 3.029365 3.544778 4.419961 16 H 4.528389 3.316341 2.171128 2.833106 4.190972 17 H 4.053932 2.672497 2.170994 3.427136 4.597635 18 H 4.841596 4.601551 3.433550 2.192551 2.691578 19 H 4.883934 4.213295 2.859623 2.182608 3.303756 6 7 8 9 10 6 C 0.000000 7 H 2.159362 0.000000 8 H 3.414266 2.482712 0.000000 9 C 4.271999 4.664168 2.758869 0.000000 10 C 3.793524 5.358804 4.638486 2.781554 0.000000 11 H 2.159215 4.307939 4.988045 4.635087 2.763930 12 H 1.088449 2.483298 4.308767 5.357271 4.674185 13 S 4.898004 5.567556 4.032708 1.857648 2.741891 14 O 4.548351 5.838887 4.831879 2.664052 1.443311 15 O 4.768988 5.102798 3.801647 2.655185 3.701439 16 H 4.879204 5.447107 3.568357 1.101929 2.774798 17 H 4.841063 4.744364 2.448089 1.101762 3.880347 18 H 4.065502 5.907462 5.552933 3.874982 1.107047 19 H 4.524850 5.964531 4.967388 2.828535 1.106402 11 12 13 14 15 11 H 0.000000 12 H 2.487252 0.000000 13 S 4.857983 5.891322 0.000000 14 O 3.793525 5.448656 1.683480 0.000000 15 O 5.140629 5.661756 1.456072 2.699793 0.000000 16 H 4.935419 5.958092 2.452538 2.878325 3.577761 17 H 5.551141 5.908092 2.461831 3.650870 2.896212 18 H 2.471172 4.756807 3.587583 2.008668 4.418974 19 H 3.537970 5.437170 3.132472 2.065596 4.341448 16 17 18 19 16 H 0.000000 17 H 1.766081 0.000000 18 H 3.861123 4.969100 0.000000 19 H 2.384309 3.890831 1.804425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162825 0.8555877 0.7063848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3676664870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 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) = -0.715368074846E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-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 -0.001769231 0.000174276 0.001602331 2 6 -0.000514675 -0.000555053 -0.000598031 3 6 0.000251048 -0.001098063 -0.001800189 4 6 0.000758405 -0.001173347 -0.002321716 5 6 -0.000069235 -0.000638971 -0.000621428 6 6 -0.001632519 0.000251598 0.001763060 7 1 -0.000225758 0.000078320 0.000284772 8 1 -0.000044584 -0.000054014 -0.000070068 9 6 -0.000308600 -0.001179259 -0.000273774 10 6 0.000297702 -0.000482693 -0.002425498 11 1 0.000012327 -0.000058593 -0.000072699 12 1 -0.000207544 0.000082520 0.000326339 13 16 0.003063061 0.000214294 0.004903563 14 8 0.002600465 0.000363319 0.000546802 15 8 -0.001849156 0.004444046 -0.000637505 16 1 -0.000189394 -0.000205216 0.000059828 17 1 -0.000045309 -0.000125309 -0.000114978 18 1 0.000020726 -0.000137695 -0.000326725 19 1 -0.000147728 0.000099839 -0.000224086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903563 RMS 0.001309800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005024349 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83845 # 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 -2.620923 -1.130313 -0.166529 2 6 0 -1.467069 -1.394777 0.573191 3 6 0 -0.514582 -0.382692 0.757686 4 6 0 -0.755647 0.906268 0.237356 5 6 0 -1.940671 1.177859 -0.454870 6 6 0 -2.860881 0.151646 -0.676914 7 1 0 -3.335909 -1.930239 -0.356474 8 1 0 -1.287684 -2.392751 0.968104 9 6 0 0.831227 -0.661281 1.316740 10 6 0 0.371291 1.888791 0.289794 11 1 0 -2.127218 2.174765 -0.851029 12 1 0 -3.760649 0.344399 -1.258286 13 16 0 1.994115 -0.287065 -0.080187 14 8 0 1.539653 1.314796 -0.331655 15 8 0 1.674611 -1.248508 -1.126601 16 1 0 1.083566 -0.028741 2.183028 17 1 0 0.961232 -1.705783 1.643070 18 1 0 0.194762 2.805509 -0.305599 19 1 0 0.650742 2.173327 1.322011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418633 1.401994 0.000000 4 C 2.791065 2.431813 1.410770 0.000000 5 C 2.423539 2.810634 2.437075 1.399007 0.000000 6 C 1.400533 2.428353 2.801555 2.416062 1.396138 7 H 1.089571 2.154892 3.405310 3.880227 3.408320 8 H 2.158395 1.088158 2.163863 3.420612 3.898782 9 C 3.786479 2.524490 1.483697 2.477993 3.768880 10 C 4.275111 3.773818 2.482605 1.496025 2.530833 11 H 3.411133 3.899465 3.424783 2.162146 1.088836 12 H 2.160019 3.411679 3.889698 3.403334 2.156955 13 S 4.692238 3.692387 2.646646 3.014310 4.215320 14 O 4.828688 4.147398 2.878891 2.399806 3.485196 15 O 4.403104 3.575031 3.015418 3.522725 4.405535 16 H 4.522955 3.311098 2.170474 2.835945 4.190512 17 H 4.054337 2.671706 2.170830 3.427319 4.597584 18 H 4.841294 4.601778 3.434875 2.192075 2.689164 19 H 4.881965 4.216304 2.865253 2.181706 3.296010 6 7 8 9 10 6 C 0.000000 7 H 2.159301 0.000000 8 H 3.413940 2.482669 0.000000 9 C 4.274011 4.666361 2.758500 0.000000 10 C 3.794619 5.361528 4.641542 2.787297 0.000000 11 H 2.159071 4.307734 4.987611 4.636246 2.761486 12 H 1.088453 2.483475 4.308638 5.359802 4.674893 13 S 4.911164 5.584399 4.037702 1.855735 2.739488 14 O 4.564737 5.856789 4.840363 2.669073 1.442477 15 O 4.767949 5.114994 3.804245 2.650670 3.680688 16 H 4.875496 5.440268 3.561939 1.101924 2.787220 17 H 4.841581 4.744889 2.446452 1.101988 3.885917 18 H 4.064212 5.907245 5.553546 3.880168 1.107261 19 H 4.518228 5.962378 4.973109 2.840352 1.106582 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 S 4.862117 5.907958 0.000000 14 O 3.802005 5.467497 1.683962 0.000000 15 O 5.123343 5.665399 1.456516 2.687133 0.000000 16 H 4.936605 5.953847 2.453155 2.887340 3.576424 17 H 5.551369 5.909084 2.459517 3.654860 2.896392 18 H 2.467169 4.754992 3.585038 2.007894 4.393069 19 H 3.526920 5.428009 3.134379 2.064424 4.330469 16 17 18 19 16 H 0.000000 17 H 1.766066 0.000000 18 H 3.875075 4.973584 0.000000 19 H 2.403703 3.904737 1.804629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247218 0.8534770 0.7048826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3669067170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 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) = -0.721680511130E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-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 -0.001648353 0.000163933 0.001520546 2 6 -0.000541063 -0.000456094 -0.000464844 3 6 0.000127496 -0.000928505 -0.001540112 4 6 0.000598273 -0.001032563 -0.002100343 5 6 -0.000117355 -0.000616286 -0.000648896 6 6 -0.001529556 0.000224370 0.001620457 7 1 -0.000202935 0.000071900 0.000265811 8 1 -0.000044508 -0.000044476 -0.000057064 9 6 -0.000331468 -0.000914900 -0.000270797 10 6 0.000232050 -0.000455624 -0.002182419 11 1 0.000010150 -0.000061103 -0.000084685 12 1 -0.000186849 0.000073233 0.000301761 13 16 0.002676069 0.000014575 0.004032993 14 8 0.002486375 0.000297596 0.000950852 15 8 -0.001200354 0.003950200 -0.000781577 16 1 -0.000162617 -0.000147867 0.000035407 17 1 -0.000041973 -0.000093907 -0.000080366 18 1 0.000028945 -0.000139420 -0.000303794 19 1 -0.000152328 0.000094938 -0.000212929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032993 RMS 0.001151004 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005778407 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.10401 # 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 -2.629762 -1.129379 -0.158379 2 6 0 -1.469980 -1.397113 0.571115 3 6 0 -0.514075 -0.387334 0.749743 4 6 0 -0.752607 0.900892 0.226338 5 6 0 -1.941311 1.174772 -0.458465 6 6 0 -2.869088 0.152649 -0.668389 7 1 0 -3.349840 -1.926640 -0.339976 8 1 0 -1.290562 -2.395475 0.965028 9 6 0 0.829350 -0.665853 1.315114 10 6 0 0.372224 1.886371 0.278323 11 1 0 -2.126575 2.171078 -0.856821 12 1 0 -3.774086 0.348861 -1.240410 13 16 0 1.999334 -0.287081 -0.072489 14 8 0 1.549774 1.315863 -0.327091 15 8 0 1.670722 -1.233385 -1.130308 16 1 0 1.074072 -0.036336 2.185838 17 1 0 0.958491 -1.711503 1.638651 18 1 0 0.196074 2.797826 -0.325579 19 1 0 0.641023 2.180280 1.310959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418976 1.401897 0.000000 4 C 2.791723 2.431938 1.410807 0.000000 5 C 2.423453 2.810120 2.436584 1.398922 0.000000 6 C 1.400350 2.428092 2.801564 2.416587 1.396271 7 H 1.089549 2.155078 3.405659 3.880886 3.408335 8 H 2.158355 1.088157 2.163772 3.420686 3.898264 9 C 3.788336 2.524915 1.483917 2.478450 3.769621 10 C 4.277542 3.776335 2.485457 1.496367 2.530152 11 H 3.410870 3.898988 3.424423 2.162035 1.088870 12 H 2.159968 3.411591 3.889777 3.403737 2.156996 13 S 4.705887 3.698992 2.646383 3.012268 4.220743 14 O 4.845223 4.157635 2.884428 2.404047 3.496403 15 O 4.410173 3.575704 3.003953 3.502592 4.392877 16 H 4.517575 3.306243 2.169742 2.838096 4.189469 17 H 4.055088 2.671319 2.170722 3.427403 4.597535 18 H 4.841099 4.601881 3.435967 2.191567 2.687076 19 H 4.879634 4.219176 2.870863 2.180697 3.287911 6 7 8 9 10 6 C 0.000000 7 H 2.159264 0.000000 8 H 3.413609 2.482633 0.000000 9 C 4.275824 4.668462 2.758293 0.000000 10 C 3.795807 5.364243 4.644418 2.792445 0.000000 11 H 2.158909 4.307528 4.987129 4.637130 2.759276 12 H 1.088453 2.483681 4.308506 5.362087 4.675722 13 S 4.924428 5.601194 4.042918 1.854124 2.737599 14 O 4.582127 5.875390 4.848825 2.672648 1.441745 15 O 4.769102 5.129452 3.809212 2.647658 3.661040 16 H 4.871430 5.433598 3.556320 1.101971 2.797857 17 H 4.842298 4.745836 2.445368 1.102151 3.890874 18 H 4.063212 5.907139 5.553929 3.884583 1.107464 19 H 4.511095 5.959813 4.978777 2.852360 1.106785 11 12 13 14 15 11 H 0.000000 12 H 2.486344 0.000000 13 S 4.866297 5.924597 0.000000 14 O 3.811502 5.487507 1.684148 0.000000 15 O 5.107311 5.671117 1.456866 2.675528 0.000000 16 H 4.937063 5.949134 2.453370 2.893017 3.575716 17 H 5.551527 5.910277 2.457709 3.657691 2.898794 18 H 2.463682 4.753579 3.582241 2.007167 4.367246 19 H 3.515530 5.418189 3.137962 2.063068 4.321247 16 17 18 19 16 H 0.000000 17 H 1.766057 0.000000 18 H 3.887231 4.977301 0.000000 19 H 2.422051 3.918436 1.804882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331118 0.8510536 0.7032039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3488703107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 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) = -0.727315009291E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 -0.001520740 0.000161540 0.001449342 2 6 -0.000554645 -0.000360495 -0.000325274 3 6 0.000047502 -0.000784999 -0.001345150 4 6 0.000471774 -0.000904766 -0.001907448 5 6 -0.000156360 -0.000579231 -0.000652576 6 6 -0.001401569 0.000198134 0.001466641 7 1 -0.000181680 0.000067665 0.000250063 8 1 -0.000045791 -0.000034169 -0.000039144 9 6 -0.000332228 -0.000739077 -0.000297386 10 6 0.000164516 -0.000403930 -0.001962036 11 1 0.000006009 -0.000060791 -0.000089053 12 1 -0.000164897 0.000063777 0.000273703 13 16 0.002316523 -0.000130399 0.003296810 14 8 0.002317273 0.000269883 0.001272513 15 8 -0.000665541 0.003467514 -0.000861514 16 1 -0.000138734 -0.000109662 0.000016369 17 1 -0.000039787 -0.000073183 -0.000060004 18 1 0.000034532 -0.000139316 -0.000280823 19 1 -0.000156157 0.000091506 -0.000205033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467514 RMS 0.001015473 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006840517 at pt 72 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36959 # 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 -2.638836 -1.128339 -0.149712 2 6 0 -1.473292 -1.399159 0.569641 3 6 0 -0.513900 -0.391692 0.741965 4 6 0 -0.749924 0.895641 0.215178 5 6 0 -1.942207 1.171589 -0.462442 6 6 0 -2.877435 0.153600 -0.659845 7 1 0 -3.363948 -1.922927 -0.322664 8 1 0 -1.293902 -2.397762 0.962949 9 6 0 0.827305 -0.670081 1.313120 10 6 0 0.372821 1.884011 0.266818 11 1 0 -2.126140 2.167120 -0.863435 12 1 0 -3.787509 0.353140 -1.222582 13 16 0 2.004374 -0.287368 -0.065474 14 8 0 1.560254 1.316945 -0.320741 15 8 0 1.668600 -1.218668 -1.134674 16 1 0 1.065022 -0.042783 2.187499 17 1 0 0.955578 -1.716546 1.634767 18 1 0 0.197688 2.789651 -0.346411 19 1 0 0.630004 2.187991 1.299730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419316 1.401827 0.000000 4 C 2.792423 2.432080 1.410829 0.000000 5 C 2.423378 2.809594 2.436084 1.398876 0.000000 6 C 1.400190 2.427820 2.801555 2.417145 1.396395 7 H 1.089527 2.155254 3.406008 3.881587 3.408360 8 H 2.158309 1.088155 2.163690 3.420757 3.897731 9 C 3.789989 2.525285 1.484099 2.478834 3.770221 10 C 4.279934 3.778762 2.488145 1.496697 2.529569 11 H 3.410617 3.898495 3.424054 2.161952 1.088903 12 H 2.159925 3.411482 3.889825 3.404171 2.157038 13 S 4.719506 3.705889 2.646610 3.010720 4.226304 14 O 4.862204 4.168022 2.889792 2.408658 3.508339 15 O 4.419538 3.578932 2.994824 3.484489 4.382140 16 H 4.512156 3.301554 2.168940 2.839845 4.188115 17 H 4.055881 2.671075 2.170645 3.427461 4.597474 18 H 4.840992 4.601897 3.436839 2.191033 2.685282 19 H 4.876909 4.221911 2.876523 2.179593 3.279419 6 7 8 9 10 6 C 0.000000 7 H 2.159248 0.000000 8 H 3.413281 2.482611 0.000000 9 C 4.277399 4.670334 2.758083 0.000000 10 C 3.796997 5.366909 4.647166 2.797265 0.000000 11 H 2.158739 4.307330 4.986627 4.637881 2.757250 12 H 1.088451 2.483896 4.308373 5.364073 4.676562 13 S 4.937590 5.617836 4.048462 1.852696 2.736288 14 O 4.600157 5.894450 4.857275 2.674881 1.441106 15 O 4.772317 5.146055 3.816635 2.645831 3.642779 16 H 4.867123 5.426936 3.551052 1.102066 2.807257 17 H 4.843003 4.746834 2.444495 1.102270 3.895498 18 H 4.062436 5.907132 5.554145 3.888471 1.107657 19 H 4.503421 5.956800 4.984373 2.864906 1.107002 11 12 13 14 15 11 H 0.000000 12 H 2.485892 0.000000 13 S 4.870565 5.940965 0.000000 14 O 3.821886 5.508249 1.684110 0.000000 15 O 5.092856 5.678682 1.457139 2.665250 0.000000 16 H 4.937143 5.944111 2.453180 2.895752 3.575450 17 H 5.551654 5.911423 2.456286 3.659469 2.902772 18 H 2.460698 4.752480 3.579258 2.006516 4.341838 19 H 3.503719 5.407694 3.143259 2.061556 4.313969 16 17 18 19 16 H 0.000000 17 H 1.766062 0.000000 18 H 3.898159 4.980489 0.000000 19 H 2.440026 3.932386 1.805179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413383 0.8483859 0.7013701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3146286984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732366694343E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 -0.001395893 0.000163759 0.001381252 2 6 -0.000560478 -0.000272317 -0.000192930 3 6 -0.000006501 -0.000664604 -0.001186624 4 6 0.000371468 -0.000791634 -0.001729852 5 6 -0.000183371 -0.000537249 -0.000641211 6 6 -0.001264745 0.000174247 0.001309519 7 1 -0.000162183 0.000064986 0.000235855 8 1 -0.000047471 -0.000024283 -0.000020480 9 6 -0.000320225 -0.000627629 -0.000334950 10 6 0.000105178 -0.000346054 -0.001764184 11 1 0.000001912 -0.000058956 -0.000089202 12 1 -0.000143593 0.000054989 0.000243970 13 16 0.002003791 -0.000213587 0.002675322 14 8 0.002116960 0.000260201 0.001508695 15 8 -0.000240358 0.003015294 -0.000889503 16 1 -0.000117641 -0.000086169 0.000002419 17 1 -0.000038011 -0.000060298 -0.000050350 18 1 0.000038641 -0.000138637 -0.000257873 19 1 -0.000157479 0.000087939 -0.000199873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015294 RMS 0.000900319 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008191896 at pt 72 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.63518 # 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 -2.648079 -1.127160 -0.140551 2 6 0 -1.477004 -1.400874 0.568856 3 6 0 -0.513996 -0.395775 0.734335 4 6 0 -0.747573 0.890531 0.203952 5 6 0 -1.943324 1.168352 -0.466742 6 6 0 -2.885782 0.154500 -0.651425 7 1 0 -3.378172 -1.919049 -0.304562 8 1 0 -1.297780 -2.399534 0.962091 9 6 0 0.825155 -0.674174 1.310663 10 6 0 0.373064 1.881772 0.255324 11 1 0 -2.125923 2.162964 -0.870699 12 1 0 -3.800679 0.357188 -1.205137 13 16 0 2.009229 -0.287842 -0.059149 14 8 0 1.570883 1.318089 -0.312726 15 8 0 1.668169 -1.204514 -1.139543 16 1 0 1.056489 -0.048637 2.188176 17 1 0 0.952493 -1.721272 1.630918 18 1 0 0.199549 2.781050 -0.367971 19 1 0 0.617784 2.196470 1.288298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419640 1.401782 0.000000 4 C 2.793149 2.432234 1.410831 0.000000 5 C 2.423314 2.809063 2.435581 1.398870 0.000000 6 C 1.400052 2.427536 2.801518 2.417716 1.396506 7 H 1.089507 2.155413 3.406343 3.882316 3.408392 8 H 2.158255 1.088153 2.163617 3.420823 3.897191 9 C 3.791382 2.525531 1.484246 2.479230 3.770749 10 C 4.282253 3.781113 2.490692 1.497005 2.529032 11 H 3.410378 3.897994 3.423680 2.161900 1.088935 12 H 2.159888 3.411348 3.889831 3.404621 2.157077 13 S 4.733033 3.713092 2.647250 3.009607 4.231939 14 O 4.879398 4.178464 2.894890 2.413503 3.520766 15 O 4.431023 3.584592 2.987862 3.468428 4.373332 16 H 4.506663 3.296867 2.168083 2.841447 4.186709 17 H 4.056500 2.670784 2.170575 3.427531 4.597375 18 H 4.840951 4.601844 3.437505 2.190479 2.683740 19 H 4.873806 4.224526 2.882279 2.178413 3.270546 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412957 2.482601 0.000000 9 C 4.278732 4.671898 2.757757 0.000000 10 C 3.798124 5.369496 4.649819 2.801960 0.000000 11 H 2.158563 4.307142 4.986114 4.638594 2.755347 12 H 1.088446 2.484110 4.308236 5.365752 4.677332 13 S 4.950514 5.634284 4.054440 1.851396 2.735535 14 O 4.618498 5.913736 4.865707 2.675932 1.440552 15 O 4.777410 5.164621 3.826460 2.644890 3.626032 16 H 4.862726 5.420186 3.545784 1.102199 2.815930 17 H 4.843549 4.747617 2.443583 1.102358 3.899990 18 H 4.061820 5.907203 5.554234 3.892013 1.107839 19 H 4.495236 5.953349 4.989894 2.878211 1.107230 11 12 13 14 15 11 H 0.000000 12 H 2.485455 0.000000 13 S 4.874889 5.956877 0.000000 14 O 3.832953 5.529323 1.683883 0.000000 15 O 5.080090 5.687839 1.457347 2.656429 0.000000 16 H 4.937170 5.938969 2.452632 2.896041 3.575461 17 H 5.551759 5.912347 2.455146 3.660310 2.907695 18 H 2.458167 4.751608 3.576089 2.005958 4.317046 19 H 3.491464 5.396572 3.150165 2.059910 4.308644 16 17 18 19 16 H 0.000000 17 H 1.766086 0.000000 18 H 3.908371 4.983311 0.000000 19 H 2.458200 3.946913 1.805515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493261 0.8455295 0.6994048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2655253021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736915421612E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278150 0.000168900 0.001311973 2 6 -0.000560730 -0.000194666 -0.000075181 3 6 -0.000044399 -0.000565986 -0.001049879 4 6 0.000292670 -0.000694193 -0.001562111 5 6 -0.000197292 -0.000495265 -0.000620385 6 6 -0.001128784 0.000153992 0.001156007 7 1 -0.000144506 0.000063388 0.000222127 8 1 -0.000049088 -0.000015404 -0.000003370 9 6 -0.000300530 -0.000559970 -0.000372399 10 6 0.000058249 -0.000291936 -0.001587320 11 1 -0.000001091 -0.000056397 -0.000087102 12 1 -0.000123959 0.000047373 0.000214235 13 16 0.001740488 -0.000244130 0.002158089 14 8 0.001900706 0.000257327 0.001661265 15 8 0.000085625 0.002607139 -0.000879563 16 1 -0.000099229 -0.000072964 -0.000007164 17 1 -0.000036061 -0.000052855 -0.000047702 18 1 0.000041723 -0.000137797 -0.000234981 19 1 -0.000155639 0.000083444 -0.000196538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607139 RMS 0.000802512 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009803583 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.90080 # 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 -2.657439 -1.125811 -0.130945 2 6 0 -1.481114 -1.402239 0.568803 3 6 0 -0.514324 -0.399612 0.726874 4 6 0 -0.745519 0.885558 0.192755 5 6 0 -1.944605 1.165082 -0.471316 6 6 0 -2.894024 0.155359 -0.643246 7 1 0 -3.392466 -1.914956 -0.285750 8 1 0 -1.302246 -2.400760 0.962554 9 6 0 0.822951 -0.678301 1.307699 10 6 0 0.372967 1.879664 0.243878 11 1 0 -2.125868 2.158658 -0.878495 12 1 0 -3.813421 0.361004 -1.188334 13 16 0 2.013910 -0.288409 -0.053493 14 8 0 1.581467 1.319312 -0.303244 15 8 0 1.669299 -1.190999 -1.144773 16 1 0 1.048516 -0.054370 2.188054 17 1 0 0.949267 -1.725978 1.626703 18 1 0 0.201613 2.772063 -0.390115 19 1 0 0.604543 2.205658 1.276628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419951 1.401760 0.000000 4 C 2.793891 2.432392 1.410814 0.000000 5 C 2.423257 2.808524 2.435083 1.398904 0.000000 6 C 1.399936 2.427239 2.801462 2.418297 1.396601 7 H 1.089486 2.155553 3.406667 3.883063 3.408426 8 H 2.158190 1.088153 2.163553 3.420880 3.896644 9 C 3.792503 2.525623 1.484362 2.479688 3.771250 10 C 4.284476 3.783396 2.493124 1.497288 2.528492 11 H 3.410152 3.897483 3.423307 2.161880 1.088965 12 H 2.159858 3.411190 3.889808 3.405083 2.157111 13 S 4.746446 3.720627 2.648264 3.008868 4.237577 14 O 4.896595 4.188880 2.899687 2.418475 3.533443 15 O 4.444408 3.592501 2.982878 3.454333 4.366344 16 H 4.501093 3.292074 2.167189 2.843104 4.185461 17 H 4.056829 2.670340 2.170493 3.427627 4.597218 18 H 4.840948 4.601728 3.437987 2.189909 2.682394 19 H 4.870367 4.227045 2.888170 2.177180 3.261329 6 7 8 9 10 6 C 0.000000 7 H 2.159272 0.000000 8 H 3.412637 2.482598 0.000000 9 C 4.279846 4.673130 2.757255 0.000000 10 C 3.799137 5.371977 4.652404 2.806668 0.000000 11 H 2.158382 4.306966 4.985590 4.639323 2.753495 12 H 1.088441 2.484322 4.308093 5.367149 4.677970 13 S 4.963119 5.650532 4.060944 1.850200 2.735263 14 O 4.636853 5.933027 4.874114 2.675994 1.440073 15 O 4.784153 5.184930 3.838545 2.644576 3.610789 16 H 4.858380 5.413299 3.540265 1.102358 2.824301 17 H 4.843861 4.748036 2.442486 1.102427 3.904482 18 H 4.061303 5.907322 5.554224 3.895337 1.108010 19 H 4.486604 5.949502 4.995355 2.892385 1.107462 11 12 13 14 15 11 H 0.000000 12 H 2.485035 0.000000 13 S 4.879194 5.972219 0.000000 14 O 3.844444 5.550366 1.683493 0.000000 15 O 5.068965 5.698318 1.457504 2.649066 0.000000 16 H 4.937401 5.933883 2.451793 2.894409 3.575616 17 H 5.551836 5.912963 2.454206 3.660351 2.913027 18 H 2.456003 4.750880 3.572706 2.005500 4.292957 19 H 3.478780 5.384905 3.158466 2.058151 4.305133 16 17 18 19 16 H 0.000000 17 H 1.766136 0.000000 18 H 3.918281 4.985872 0.000000 19 H 2.477001 3.962215 1.805879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570352 0.8425313 0.6973345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2032665302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.741026561357E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168646 0.000175645 0.001239817 2 6 -0.000555968 -0.000129084 0.000024288 3 6 -0.000071425 -0.000487044 -0.000927989 4 6 0.000231718 -0.000612160 -0.001402967 5 6 -0.000199253 -0.000455406 -0.000593498 6 6 -0.000998946 0.000137977 0.001011169 7 1 -0.000128557 0.000062517 0.000208385 8 1 -0.000050357 -0.000007776 0.000011094 9 6 -0.000276575 -0.000520029 -0.000402880 10 6 0.000024454 -0.000245997 -0.001429265 11 1 -0.000002701 -0.000053572 -0.000083783 12 1 -0.000106395 0.000041093 0.000185797 13 16 0.001521142 -0.000237108 0.001735931 14 8 0.001679195 0.000254739 0.001737125 15 8 0.000326156 0.002250431 -0.000844692 16 1 -0.000083406 -0.000066376 -0.000013253 17 1 -0.000033715 -0.000048883 -0.000048951 18 1 0.000043954 -0.000136744 -0.000212296 19 1 -0.000150674 0.000077778 -0.000194032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250431 RMS 0.000718866 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011636768 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16644 # 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 -2.666879 -1.124267 -0.120952 2 6 0 -1.485613 -1.403261 0.569484 3 6 0 -0.514851 -0.403249 0.719613 4 6 0 -0.743724 0.880701 0.181676 5 6 0 -1.945983 1.161791 -0.476120 6 6 0 -2.902082 0.156199 -0.635385 7 1 0 -3.406795 -1.910603 -0.266334 8 1 0 -1.307324 -2.401450 0.964340 9 6 0 0.820736 -0.682593 1.304228 10 6 0 0.372567 1.877672 0.232502 11 1 0 -2.125884 2.154232 -0.886739 12 1 0 -3.825618 0.364616 -1.172351 13 16 0 2.018441 -0.288989 -0.048449 14 8 0 1.591837 1.320611 -0.292547 15 8 0 1.671831 -1.178125 -1.150248 16 1 0 1.041107 -0.060348 2.187310 17 1 0 0.945949 -1.730887 1.621840 18 1 0 0.203847 2.762713 -0.412694 19 1 0 0.590501 2.215452 1.264683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420256 1.401764 0.000000 4 C 2.794638 2.432545 1.410775 0.000000 5 C 2.423200 2.807974 2.434597 1.398976 0.000000 6 C 1.399841 2.426934 2.801405 2.418884 1.396677 7 H 1.089466 2.155674 3.406985 3.883817 3.408458 8 H 2.158111 1.088155 2.163496 3.420924 3.896087 9 C 3.793372 2.525560 1.484453 2.480231 3.771753 10 C 4.286583 3.785618 2.495473 1.497545 2.527905 11 H 3.409936 3.896959 3.422938 2.161888 1.088996 12 H 2.159836 3.411012 3.889772 3.405555 2.157141 13 S 4.759745 3.728517 2.649631 3.008436 4.243150 14 O 4.913607 4.199199 2.904185 2.423479 3.546138 15 O 4.459457 3.602446 2.979663 3.442048 4.360990 16 H 4.495460 3.287109 2.166269 2.844954 4.184518 17 H 4.056826 2.669698 2.170386 3.427748 4.596987 18 H 4.840950 4.601553 3.438308 2.189324 2.681183 19 H 4.866645 4.229495 2.894218 2.175919 3.251822 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412322 2.482592 0.000000 9 C 4.280775 4.674044 2.756562 0.000000 10 C 3.800003 5.374332 4.654944 2.811478 0.000000 11 H 2.158193 4.306799 4.985055 4.640095 2.751626 12 H 1.088435 2.484532 4.307943 5.368305 4.678431 13 S 4.975363 5.666595 4.068041 1.849097 2.735371 14 O 4.654965 5.952122 4.882483 2.675278 1.439657 15 O 4.792305 5.206753 3.852710 2.644687 3.596940 16 H 4.854198 5.406260 3.534338 1.102537 2.832692 17 H 4.843914 4.748040 2.441148 1.102487 3.909057 18 H 4.060826 5.907457 5.554138 3.898526 1.108171 19 H 4.477601 5.945311 5.000774 2.907445 1.107695 11 12 13 14 15 11 H 0.000000 12 H 2.484632 0.000000 13 S 4.883390 5.986935 0.000000 14 O 3.856091 5.571069 1.682969 0.000000 15 O 5.059317 5.709859 1.457622 2.643054 0.000000 16 H 4.938013 5.928991 2.450731 2.891374 3.575827 17 H 5.551872 5.913247 2.453401 3.659739 2.918377 18 H 2.454102 4.750215 3.569077 2.005146 4.269564 19 H 3.465705 5.372787 3.167895 2.056303 4.303201 16 17 18 19 16 H 0.000000 17 H 1.766214 0.000000 18 H 3.928193 4.988235 0.000000 19 H 2.496709 3.978379 1.806263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644547 0.8394311 0.6951867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1298345070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744752020470E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001066935 0.000182857 0.001164526 2 6 -0.000545897 -0.000075615 0.000104332 3 6 -0.000090544 -0.000424827 -0.000817784 4 6 0.000185187 -0.000543727 -0.001252887 5 6 -0.000191748 -0.000418305 -0.000562491 6 6 -0.000877965 0.000125859 0.000878197 7 1 -0.000114136 0.000062067 0.000194479 8 1 -0.000051063 -0.000001425 0.000022524 9 6 -0.000250895 -0.000496025 -0.000422914 10 6 0.000002528 -0.000209293 -0.001287675 11 1 -0.000003077 -0.000050701 -0.000079747 12 1 -0.000090927 0.000036057 0.000159537 13 16 0.001337501 -0.000207753 0.001398019 14 8 0.001460665 0.000248971 0.001747148 15 8 0.000495939 0.001946621 -0.000795096 16 1 -0.000070017 -0.000063681 -0.000016738 17 1 -0.000031016 -0.000046834 -0.000051831 18 1 0.000045433 -0.000135274 -0.000190070 19 1 -0.000143032 0.000071028 -0.000191530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946621 RMS 0.000646353 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013644338 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43210 # 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 -2.676367 -1.122508 -0.110637 2 6 0 -1.490483 -1.403956 0.570871 3 6 0 -0.515553 -0.406736 0.712582 4 6 0 -0.742147 0.875929 0.170785 5 6 0 -1.947393 1.158485 -0.481114 6 6 0 -2.909906 0.157042 -0.627889 7 1 0 -3.421133 -1.905948 -0.246422 8 1 0 -1.313016 -2.401637 0.967389 9 6 0 0.818537 -0.687140 1.300280 10 6 0 0.371914 1.875761 0.221204 11 1 0 -2.125876 2.149705 -0.895366 12 1 0 -3.837205 0.368067 -1.157287 13 16 0 2.022845 -0.289522 -0.043942 14 8 0 1.601857 1.321964 -0.280899 15 8 0 1.675599 -1.165833 -1.155886 16 1 0 1.034238 -0.066830 2.186111 17 1 0 0.942587 -1.736154 1.616158 18 1 0 0.206229 2.753013 -0.435573 19 1 0 0.575880 2.225731 1.252426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420565 1.401791 0.000000 4 C 2.795381 2.432684 1.410715 0.000000 5 C 2.423136 2.807409 2.434131 1.399081 0.000000 6 C 1.399764 2.426624 2.801363 2.419475 1.396733 7 H 1.089446 2.155777 3.407305 3.884568 3.408482 8 H 2.158017 1.088158 2.163447 3.420951 3.895519 9 C 3.794020 2.525359 1.484524 2.480862 3.772276 10 C 4.288561 3.787788 2.497768 1.497778 2.527235 11 H 3.409724 3.896419 3.422576 2.161918 1.089026 12 H 2.159823 3.410821 3.889744 3.406037 2.157165 13 S 4.772935 3.736767 2.651326 3.008249 4.248604 14 O 4.930277 4.209360 2.908407 2.428439 3.558649 15 O 4.475940 3.614203 2.978010 3.431376 4.357045 16 H 4.489777 3.281939 2.165335 2.847082 4.183970 17 H 4.056503 2.668859 2.170248 3.427887 4.596680 18 H 4.840930 4.601321 3.438494 2.188728 2.680052 19 H 4.862690 4.231903 2.900438 2.174652 3.242080 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412009 2.482580 0.000000 9 C 4.281561 4.674675 2.755692 0.000000 10 C 3.800697 5.376543 4.657459 2.816441 0.000000 11 H 2.157997 4.306640 4.984507 4.640918 2.749678 12 H 1.088429 2.484741 4.307789 5.369268 4.678682 13 S 4.987228 5.682494 4.075756 1.848078 2.735750 14 O 4.672627 5.970849 4.890798 2.673988 1.439291 15 O 4.801628 5.229873 3.868763 2.645081 3.584309 16 H 4.850256 5.399065 3.527918 1.102727 2.841337 17 H 4.843722 4.747641 2.439573 1.102542 3.913758 18 H 4.060338 5.907576 5.553992 3.901635 1.108322 19 H 4.468307 5.940828 5.006168 2.923353 1.107926 11 12 13 14 15 11 H 0.000000 12 H 2.484247 0.000000 13 S 4.887396 6.001013 0.000000 14 O 3.867650 5.591187 1.682339 0.000000 15 O 5.050928 5.722225 1.457711 2.638214 0.000000 16 H 4.939114 5.924390 2.449504 2.887400 3.576045 17 H 5.551857 5.913219 2.452678 3.658626 2.923491 18 H 2.452367 4.749547 3.565177 2.004895 4.246793 19 H 3.452286 5.360313 3.178172 2.054388 4.302564 16 17 18 19 16 H 0.000000 17 H 1.766321 0.000000 18 H 3.938317 4.990435 0.000000 19 H 2.517479 3.995412 1.806657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715959 0.8362617 0.6929879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0473065940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 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) = -0.748132182487E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 -0.000971893 0.000189354 0.001086598 2 6 -0.000530275 -0.000033293 0.000165399 3 6 -0.000103571 -0.000375745 -0.000717791 4 6 0.000149878 -0.000486360 -0.001112627 5 6 -0.000177968 -0.000383915 -0.000528499 6 6 -0.000767070 0.000116855 0.000758674 7 1 -0.000100985 0.000061765 0.000180419 8 1 -0.000051048 0.000003732 0.000030947 9 6 -0.000225264 -0.000479765 -0.000431583 10 6 -0.000009655 -0.000181005 -0.001160358 11 1 -0.000002590 -0.000047878 -0.000075226 12 1 -0.000077409 0.000032045 0.000135942 13 16 0.001181481 -0.000168556 0.001131864 14 8 0.001251556 0.000238830 0.001704526 15 8 0.000608864 0.001692278 -0.000737875 16 1 -0.000058826 -0.000063004 -0.000018422 17 1 -0.000028130 -0.000045578 -0.000054907 18 1 0.000046262 -0.000133224 -0.000168577 19 1 -0.000133357 0.000063464 -0.000188505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704526 RMS 0.000582395 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015790084 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.69779 # 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 -2.685881 -1.120519 -0.100056 2 6 0 -1.495697 -1.404353 0.572915 3 6 0 -0.516408 -0.410123 0.705801 4 6 0 -0.740747 0.871211 0.160133 5 6 0 -1.948782 1.155168 -0.486262 6 6 0 -2.917467 0.157912 -0.620774 7 1 0 -3.435458 -1.900963 -0.226122 8 1 0 -1.319297 -2.401366 0.971600 9 6 0 0.816373 -0.691999 1.295904 10 6 0 0.371059 1.873894 0.209982 11 1 0 -2.125763 2.145090 -0.904322 12 1 0 -3.848159 0.371408 -1.143171 13 16 0 2.027142 -0.289970 -0.039880 14 8 0 1.611426 1.323343 -0.268552 15 8 0 1.680443 -1.154026 -1.161629 16 1 0 1.027865 -0.073986 2.184596 17 1 0 0.939220 -1.741875 1.609578 18 1 0 0.208743 2.742967 -0.458645 19 1 0 0.560887 2.236377 1.239823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420885 1.401842 0.000000 4 C 2.796110 2.432803 1.410637 0.000000 5 C 2.423060 2.806829 2.433689 1.399216 0.000000 6 C 1.399701 2.426313 2.801348 2.420066 1.396769 7 H 1.089427 2.155865 3.407630 3.885307 3.408492 8 H 2.157908 1.088164 2.163407 3.420959 3.894938 9 C 3.794485 2.525040 1.484581 2.481577 3.772827 10 C 4.290398 3.789908 2.500034 1.497989 2.526457 11 H 3.409513 3.895864 3.422226 2.161967 1.089056 12 H 2.159820 3.410624 3.889737 3.406525 2.157184 13 S 4.786024 3.745366 2.653323 3.008249 4.253898 14 O 4.946484 4.219314 2.912378 2.433293 3.570821 15 O 4.493645 3.627557 2.977724 3.422105 4.354282 16 H 4.484058 3.276547 2.164394 2.849533 4.183865 17 H 4.055896 2.667848 2.170076 3.428031 4.596298 18 H 4.840863 4.601032 3.438568 2.188124 2.678952 19 H 4.858552 4.234291 2.906837 2.173398 3.232154 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411701 2.482556 0.000000 9 C 4.282238 4.675064 2.754667 0.000000 10 C 3.801205 5.378598 4.659958 2.821585 0.000000 11 H 2.157794 4.306484 4.983948 4.641792 2.747606 12 H 1.088424 2.484949 4.307630 5.370082 4.678706 13 S 4.998720 5.698245 4.084084 1.847136 2.736302 14 O 4.689688 5.989074 4.899038 2.672310 1.438962 15 O 4.811910 5.254097 3.886509 2.645667 3.572689 16 H 4.846599 5.391722 3.520969 1.102925 2.850392 17 H 4.843315 4.746885 2.437794 1.102597 3.918605 18 H 4.059802 5.907653 5.553797 3.904696 1.108465 19 H 4.458788 5.936106 5.011556 2.940035 1.108152 11 12 13 14 15 11 H 0.000000 12 H 2.483877 0.000000 13 S 4.891156 6.014469 0.000000 14 O 3.878925 5.610545 1.681633 0.000000 15 O 5.043568 5.735219 1.457777 2.634333 0.000000 16 H 4.940757 5.920137 2.448162 2.882882 3.576250 17 H 5.551784 5.912917 2.452002 3.657157 2.928235 18 H 2.450715 4.748824 3.560989 2.004741 4.224528 19 H 3.438573 5.347566 3.189039 2.052427 4.302930 16 17 18 19 16 H 0.000000 17 H 1.766453 0.000000 18 H 3.948786 4.992489 0.000000 19 H 2.539378 4.013270 1.807051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784832 0.8330495 0.6907611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9576704092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 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) = -0.751198448085E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000882391 0.000194134 0.001006764 2 6 -0.000509052 -0.000000638 0.000208919 3 6 -0.000111776 -0.000336336 -0.000627236 4 6 0.000122939 -0.000437350 -0.000982789 5 6 -0.000160948 -0.000351867 -0.000492165 6 6 -0.000666660 0.000109944 0.000652991 7 1 -0.000088857 0.000061373 0.000166278 8 1 -0.000050228 0.000007826 0.000036612 9 6 -0.000200774 -0.000465855 -0.000429644 10 6 -0.000014411 -0.000159442 -0.001045435 11 1 -0.000001649 -0.000045129 -0.000070322 12 1 -0.000065643 0.000028801 0.000115186 13 16 0.001046382 -0.000128293 0.000924299 14 8 0.001056633 0.000224631 0.001623063 15 8 0.000676997 0.001480827 -0.000677385 16 1 -0.000049540 -0.000063125 -0.000018961 17 1 -0.000025236 -0.000044363 -0.000057374 18 1 0.000046557 -0.000130554 -0.000148053 19 1 -0.000122343 0.000055418 -0.000184748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623063 RMS 0.000525005 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018063958 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.96349 # 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 -2.695397 -1.118296 -0.089266 2 6 0 -1.501220 -1.404481 0.575555 3 6 0 -0.517398 -0.413447 0.699280 4 6 0 -0.739494 0.866523 0.149752 5 6 0 -1.950114 1.151840 -0.491528 6 6 0 -2.924757 0.158826 -0.614033 7 1 0 -3.449747 -1.895631 -0.205530 8 1 0 -1.326122 -2.400683 0.976852 9 6 0 0.814252 -0.697202 1.291153 10 6 0 0.370052 1.872034 0.198819 11 1 0 -2.125494 2.140399 -0.913550 12 1 0 -3.858490 0.374680 -1.129983 13 16 0 2.031350 -0.290313 -0.036175 14 8 0 1.620481 1.324720 -0.255727 15 8 0 1.686217 -1.142597 -1.167440 16 1 0 1.021936 -0.081913 2.182878 17 1 0 0.935874 -1.748098 1.602082 18 1 0 0.211385 2.732574 -0.481837 19 1 0 0.545695 2.247288 1.226839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421218 1.401914 0.000000 4 C 2.796818 2.432898 1.410543 0.000000 5 C 2.422968 2.806233 2.433274 1.399374 0.000000 6 C 1.399652 2.426006 2.801369 2.420657 1.396786 7 H 1.089409 2.155941 3.407965 3.886026 3.408485 8 H 2.157785 1.088171 2.163374 3.420944 3.894345 9 C 3.794800 2.524625 1.484628 2.482369 3.773410 10 C 4.292091 3.791983 2.502289 1.498183 2.525555 11 H 3.409300 3.895295 3.421889 2.162029 1.089087 12 H 2.159828 3.410425 3.889762 3.407018 2.157198 13 S 4.799012 3.754282 2.655593 3.008390 4.259015 14 O 4.962141 4.229017 2.916126 2.437999 3.582547 15 O 4.512382 3.642303 2.978627 3.414034 4.352493 16 H 4.478313 3.270931 2.163452 2.852326 4.184217 17 H 4.055051 2.666694 2.169871 3.428171 4.595842 18 H 4.840732 4.600686 3.438548 2.187515 2.677852 19 H 4.854273 4.236679 2.913417 2.172174 3.222088 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411398 2.482517 0.000000 9 C 4.282838 4.675252 2.753513 0.000000 10 C 3.801523 5.380489 4.662451 2.826920 0.000000 11 H 2.157583 4.306330 4.983376 4.642715 2.745385 12 H 1.088419 2.485156 4.307469 5.370787 4.678499 13 S 5.009854 5.713856 4.092982 1.846263 2.736947 14 O 4.706047 6.006696 4.907173 2.670395 1.438658 15 O 4.822970 5.279248 3.905759 2.646389 3.561874 16 H 4.843248 5.384238 3.513484 1.103126 2.859956 17 H 4.842726 4.745830 2.435858 1.102656 3.923602 18 H 4.059192 5.907666 5.553560 3.907724 1.108602 19 H 4.449103 5.931190 5.016954 2.957411 1.108373 11 12 13 14 15 11 H 0.000000 12 H 2.483522 0.000000 13 S 4.894640 6.027342 0.000000 14 O 3.889781 5.629034 1.680878 0.000000 15 O 5.037029 5.748679 1.457828 2.631196 0.000000 16 H 4.942960 5.916256 2.446742 2.878136 3.576443 17 H 5.551647 5.912385 2.451344 3.655455 2.932558 18 H 2.449091 4.748014 3.556506 2.004677 4.202633 19 H 3.424608 5.334615 3.200281 2.050439 4.304030 16 17 18 19 16 H 0.000000 17 H 1.766608 0.000000 18 H 3.959676 4.994399 0.000000 19 H 2.562419 4.031892 1.807440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851472 0.8298159 0.6885253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8626995818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 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) = -0.753975760559E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 -0.000797415 0.000196317 0.000925903 2 6 -0.000482662 0.000023886 0.000236770 3 6 -0.000116017 -0.000303495 -0.000545663 4 6 0.000102141 -0.000394391 -0.000863563 5 6 -0.000143308 -0.000321776 -0.000453984 6 6 -0.000576577 0.000104352 0.000560713 7 1 -0.000077559 0.000060698 0.000152149 8 1 -0.000048586 0.000010992 0.000039865 9 6 -0.000177983 -0.000450966 -0.000418733 10 6 -0.000013860 -0.000142698 -0.000941394 11 1 -0.000000606 -0.000042437 -0.000065083 12 1 -0.000055433 0.000026094 0.000097233 13 16 0.000927141 -0.000092234 0.000762697 14 8 0.000878987 0.000207501 0.001515756 15 8 0.000710234 0.001304333 -0.000615984 16 1 -0.000041854 -0.000063288 -0.000018856 17 1 -0.000022465 -0.000042740 -0.000058861 18 1 0.000046448 -0.000127353 -0.000128657 19 1 -0.000110628 0.000047206 -0.000180307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515756 RMS 0.000472758 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020495188 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22921 # 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 -2.704892 -1.115841 -0.078315 2 6 0 -1.507011 -1.404367 0.578725 3 6 0 -0.518505 -0.416739 0.693021 4 6 0 -0.738358 0.861845 0.139657 5 6 0 -1.951371 1.148505 -0.496874 6 6 0 -2.931777 0.159798 -0.607643 7 1 0 -3.463971 -1.889950 -0.184740 8 1 0 -1.333430 -2.399635 0.983011 9 6 0 0.812177 -0.702757 1.286078 10 6 0 0.368937 1.870149 0.187691 11 1 0 -2.125045 2.135643 -0.922991 12 1 0 -3.868230 0.377920 -1.117668 13 16 0 2.035481 -0.290549 -0.032748 14 8 0 1.628987 1.326066 -0.242601 15 8 0 1.692792 -1.131441 -1.173292 16 1 0 1.016399 -0.090653 2.181042 17 1 0 0.932563 -1.754837 1.593694 18 1 0 0.214154 2.721826 -0.505113 19 1 0 0.530437 2.258394 1.213436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421568 1.402005 0.000000 4 C 2.797501 2.432967 1.410434 0.000000 5 C 2.422860 2.805624 2.432888 1.399552 0.000000 6 C 1.399614 2.425704 2.801429 2.421242 1.396785 7 H 1.089391 2.156006 3.408311 3.886718 3.408460 8 H 2.157649 1.088180 2.163348 3.420908 3.893740 9 C 3.794995 2.524132 1.484668 2.483228 3.774028 10 C 4.293637 3.794014 2.504549 1.498361 2.524525 11 H 3.409083 3.894713 3.421567 2.162101 1.089119 12 H 2.159845 3.410227 3.889824 3.407513 2.157205 13 S 4.811893 3.763474 2.658102 3.008641 4.263951 14 O 4.977189 4.238435 2.919671 2.442529 3.593765 15 O 4.531980 3.658250 2.980563 3.406981 4.351508 16 H 4.472550 3.265097 2.162514 2.855464 4.185021 17 H 4.054012 2.665429 2.169635 3.428298 4.595318 18 H 4.840524 4.600281 3.438444 2.186901 2.676734 19 H 4.849891 4.239089 2.920179 2.170989 3.211913 6 7 8 9 10 6 C 0.000000 7 H 2.159524 0.000000 8 H 3.411098 2.482463 0.000000 9 C 4.283384 4.675273 2.752250 0.000000 10 C 3.801654 5.382214 4.664938 2.832448 0.000000 11 H 2.157366 4.306175 4.982795 4.643681 2.743000 12 H 1.088415 2.485361 4.307305 5.371412 4.678065 13 S 5.020654 5.729324 4.102386 1.845450 2.737622 14 O 4.721653 6.023648 4.915169 2.668363 1.438368 15 O 4.834656 5.305165 3.926319 2.647217 3.551677 16 H 4.840205 5.376625 3.505477 1.103330 2.870087 17 H 4.841987 4.744533 2.433809 1.102720 3.928745 18 H 4.058495 5.907599 5.553278 3.910724 1.108733 19 H 4.439298 5.926125 5.022383 2.975411 1.108590 11 12 13 14 15 11 H 0.000000 12 H 2.483180 0.000000 13 S 4.897848 6.039677 0.000000 14 O 3.900142 5.646603 1.680096 0.000000 15 O 5.031140 5.762485 1.457867 2.628612 0.000000 16 H 4.945714 5.912753 2.445271 2.873396 3.576633 17 H 5.551442 5.911662 2.450688 3.653621 2.936457 18 H 2.447465 4.747102 3.551727 2.004697 4.180969 19 H 3.410422 5.321513 3.211735 2.048436 4.305639 16 17 18 19 16 H 0.000000 17 H 1.766780 0.000000 18 H 3.971028 4.996159 0.000000 19 H 2.586589 4.051212 1.807821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916197 0.8265779 0.6862947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7639041341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 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) = -0.756484677295E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 -0.000716483 0.000195569 0.000844717 2 6 -0.000451459 0.000041781 0.000251106 3 6 -0.000117051 -0.000275149 -0.000472635 4 6 0.000085599 -0.000355484 -0.000754994 5 6 -0.000126584 -0.000293178 -0.000414294 6 6 -0.000496453 0.000099175 0.000480995 7 1 -0.000066966 0.000059599 0.000138138 8 1 -0.000046164 0.000013355 0.000041079 9 6 -0.000157062 -0.000433261 -0.000400760 10 6 -0.000009695 -0.000129021 -0.000847072 11 1 0.000000287 -0.000039769 -0.000059557 12 1 -0.000046599 0.000023746 0.000081913 13 16 0.000820164 -0.000062857 0.000635946 14 8 0.000720114 0.000188862 0.001393844 15 8 0.000716389 0.001154902 -0.000554852 16 1 -0.000035478 -0.000063050 -0.000018456 17 1 -0.000019893 -0.000040493 -0.000059252 18 1 0.000046073 -0.000123808 -0.000110456 19 1 -0.000098740 0.000039081 -0.000175409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393844 RMS 0.000424683 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023151217 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.49494 # 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 -2.714341 -1.113165 -0.067254 2 6 0 -1.513022 -1.404040 0.582348 3 6 0 -0.519713 -0.420014 0.687013 4 6 0 -0.737322 0.857169 0.129852 5 6 0 -1.952550 1.145171 -0.502260 6 6 0 -2.938543 0.160836 -0.601567 7 1 0 -3.478094 -1.883935 -0.163838 8 1 0 -1.341145 -2.398267 0.989937 9 6 0 0.810149 -0.708656 1.280728 10 6 0 0.367749 1.868218 0.176562 11 1 0 -2.124422 2.130837 -0.932577 12 1 0 -3.877427 0.381154 -1.106141 13 16 0 2.039542 -0.290684 -0.029528 14 8 0 1.636937 1.327360 -0.229301 15 8 0 1.700051 -1.120473 -1.179165 16 1 0 1.011203 -0.100210 2.179147 17 1 0 0.929293 -1.762078 1.584460 18 1 0 0.217060 2.710705 -0.528476 19 1 0 0.515209 2.269659 1.199568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421935 1.402114 0.000000 4 C 2.798154 2.433008 1.410312 0.000000 5 C 2.422733 2.805002 2.432529 1.399746 0.000000 6 C 1.399584 2.425408 2.801529 2.421823 1.396767 7 H 1.089373 2.156061 3.408670 3.887381 3.408416 8 H 2.157500 1.088190 2.163330 3.420850 3.893125 9 C 3.795091 2.523572 1.484704 2.484148 3.774683 10 C 4.295040 3.796002 2.506821 1.498527 2.523367 11 H 3.408861 3.894119 3.421257 2.162182 1.089151 12 H 2.159872 3.410033 3.889925 3.408009 2.157208 13 S 4.824656 3.772886 2.660817 3.008978 4.268719 14 O 4.991597 4.247536 2.923027 2.446871 3.604458 15 O 4.552280 3.675211 2.983390 3.400791 4.351188 16 H 4.466774 3.259057 2.161583 2.858938 4.186257 17 H 4.052816 2.664080 2.169370 3.428403 4.594727 18 H 4.840229 4.599809 3.438263 2.186284 2.675592 19 H 4.845444 4.241550 2.927134 2.169851 3.201644 6 7 8 9 10 6 C 0.000000 7 H 2.159586 0.000000 8 H 3.410803 2.482395 0.000000 9 C 4.283894 4.675156 2.750893 0.000000 10 C 3.801605 5.383774 4.667418 2.838165 0.000000 11 H 2.157143 4.306017 4.982205 4.644690 2.740451 12 H 1.088411 2.485565 4.307140 5.371983 4.677414 13 S 5.031146 5.744632 4.112209 1.844690 2.738289 14 O 4.736494 6.039887 4.922988 2.666294 1.438086 15 O 4.846847 5.331692 3.947991 2.648130 3.541934 16 H 4.837459 5.368896 3.496974 1.103533 2.880813 17 H 4.841123 4.743043 2.431684 1.102790 3.934025 18 H 4.057709 5.907439 5.552943 3.913695 1.108860 19 H 4.429404 5.920953 5.027875 2.993983 1.108801 11 12 13 14 15 11 H 0.000000 12 H 2.482850 0.000000 13 S 4.900802 6.051528 0.000000 14 O 3.909986 5.663246 1.679305 0.000000 15 O 5.025775 5.776545 1.457899 2.626425 0.000000 16 H 4.948994 5.909614 2.443769 2.868819 3.576829 17 H 5.551165 5.910781 2.450023 3.651727 2.939957 18 H 2.445829 4.746085 3.546651 2.004795 4.159398 19 H 3.396022 5.308295 3.223294 2.046428 4.307576 16 17 18 19 16 H 0.000000 17 H 1.766965 0.000000 18 H 3.982854 4.997756 0.000000 19 H 2.611870 4.071180 1.808190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979299 0.8233496 0.6840794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6625384664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 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) = -0.758742855942E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 -0.000639138 0.000191562 0.000764105 2 6 -0.000416390 0.000054204 0.000253944 3 6 -0.000115324 -0.000249541 -0.000407738 4 6 0.000072193 -0.000319416 -0.000656684 5 6 -0.000111957 -0.000265822 -0.000373594 6 6 -0.000425570 0.000094157 0.000412653 7 1 -0.000057011 0.000057994 0.000124352 8 1 -0.000043054 0.000015009 0.000040617 9 6 -0.000137967 -0.000411952 -0.000377550 10 6 -0.000003174 -0.000117009 -0.000761572 11 1 0.000000881 -0.000037085 -0.000053800 12 1 -0.000038975 0.000021637 0.000068990 13 16 0.000722994 -0.000040750 0.000534943 14 8 0.000580170 0.000170039 0.001266291 15 8 0.000701539 0.001025686 -0.000494574 16 1 -0.000030165 -0.000062183 -0.000017989 17 1 -0.000017551 -0.000037561 -0.000058581 18 1 0.000045572 -0.000120175 -0.000093423 19 1 -0.000087072 0.000031205 -0.000170392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266291 RMS 0.000380129 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026153719 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76068 # 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 -2.723717 -1.110284 -0.056127 2 6 0 -1.519201 -1.403524 0.586349 3 6 0 -0.521005 -0.423280 0.681243 4 6 0 -0.736372 0.852492 0.120331 5 6 0 -1.953661 1.141846 -0.507644 6 6 0 -2.945073 0.161946 -0.595762 7 1 0 -3.492074 -1.877611 -0.142911 8 1 0 -1.349179 -2.396620 0.997487 9 6 0 0.808166 -0.714880 1.275144 10 6 0 0.366516 1.866228 0.165389 11 1 0 -2.123652 2.125999 -0.942231 12 1 0 -3.886138 0.384401 -1.095304 13 16 0 2.043540 -0.290730 -0.026462 14 8 0 1.644342 1.328583 -0.215911 15 8 0 1.707885 -1.109628 -1.185034 16 1 0 1.006306 -0.110555 2.177233 17 1 0 0.926063 -1.769789 1.574444 18 1 0 0.220118 2.699182 -0.551970 19 1 0 0.500071 2.281083 1.185173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422318 1.402240 0.000000 4 C 2.798779 2.433023 1.410177 0.000000 5 C 2.422590 2.804368 2.432196 1.399954 0.000000 6 C 1.399562 2.425117 2.801667 2.422396 1.396734 7 H 1.089355 2.156109 3.409040 3.888014 3.408352 8 H 2.157340 1.088201 2.163319 3.420769 3.892500 9 C 3.795105 2.522956 1.484737 2.485125 3.775375 10 C 4.296305 3.797949 2.509113 1.498684 2.522088 11 H 3.408634 3.893514 3.420960 2.162268 1.089183 12 H 2.159906 3.409842 3.890062 3.408504 2.157205 13 S 4.837281 3.782456 2.663702 3.009388 4.273340 14 O 5.005351 4.256293 2.926199 2.451024 3.614638 15 O 4.573131 3.693002 2.986975 3.395333 4.351427 16 H 4.460989 3.252824 2.160663 2.862732 4.187897 17 H 4.051494 2.662668 2.169078 3.428483 4.594075 18 H 4.839840 4.599260 3.438000 2.185663 2.674430 19 H 4.840970 4.244098 2.934301 2.168767 3.191283 6 7 8 9 10 6 C 0.000000 7 H 2.159648 0.000000 8 H 3.410510 2.482312 0.000000 9 C 4.284381 4.674921 2.749451 0.000000 10 C 3.801388 5.385174 4.669890 2.844069 0.000000 11 H 2.156914 4.305855 4.981606 4.645740 2.737744 12 H 1.088407 2.485767 4.306972 5.372516 4.676561 13 S 5.041357 5.759754 4.122352 1.843972 2.738921 14 O 4.750585 6.055392 4.930582 2.664241 1.437807 15 O 4.859441 5.358675 3.970566 2.649113 3.532511 16 H 4.834993 5.361061 3.488009 1.103736 2.892147 17 H 4.840154 4.741399 2.429511 1.102866 3.939435 18 H 4.056836 5.907176 5.552540 3.916626 1.108985 19 H 4.419444 5.915721 5.033473 3.013106 1.109008 11 12 13 14 15 11 H 0.000000 12 H 2.482529 0.000000 13 S 4.903540 6.062945 0.000000 14 O 3.919335 5.678998 1.678519 0.000000 15 O 5.020848 5.790792 1.457926 2.624522 0.000000 16 H 4.952763 5.906817 2.442251 2.864497 3.577038 17 H 5.550818 5.909769 2.449341 3.649823 2.943090 18 H 2.444197 4.744972 3.541271 2.004966 4.137784 19 H 3.381393 5.294978 3.234900 2.044418 4.309712 16 17 18 19 16 H 0.000000 17 H 1.767159 0.000000 18 H 3.995154 4.999169 0.000000 19 H 2.638254 4.091768 1.808548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041041 0.8201438 0.6818866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5596458104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 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) = -0.760766055338E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 -0.000565298 0.000184372 0.000684827 2 6 -0.000378325 0.000062140 0.000247316 3 6 -0.000111285 -0.000225708 -0.000350437 4 6 0.000061088 -0.000285295 -0.000568139 5 6 -0.000099772 -0.000239502 -0.000332383 6 6 -0.000363154 0.000089035 0.000354428 7 1 -0.000047673 0.000055845 0.000110903 8 1 -0.000039379 0.000016032 0.000038816 9 6 -0.000120548 -0.000386972 -0.000350668 10 6 0.000004883 -0.000105649 -0.000684173 11 1 0.000001120 -0.000034353 -0.000047893 12 1 -0.000032405 0.000019694 0.000058194 13 16 0.000633996 -0.000025405 0.000452701 14 8 0.000458248 0.000152119 0.001139681 15 8 0.000670453 0.000911350 -0.000435561 16 1 -0.000025711 -0.000060601 -0.000017580 17 1 -0.000015436 -0.000033991 -0.000056948 18 1 0.000045078 -0.000116748 -0.000077438 19 1 -0.000075880 0.000023638 -0.000165647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139681 RMS 0.000338671 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029682436 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02643 # 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 -2.732989 -1.107221 -0.044982 2 6 0 -1.525491 -1.402843 0.590646 3 6 0 -0.522362 -0.426539 0.675687 4 6 0 -0.735496 0.847818 0.111082 5 6 0 -1.954725 1.138542 -0.512977 6 6 0 -2.951391 0.163131 -0.590178 7 1 0 -3.505862 -1.871017 -0.122045 8 1 0 -1.357436 -2.394735 1.005514 9 6 0 0.806226 -0.721400 1.269363 10 6 0 0.365264 1.864174 0.154115 11 1 0 -2.122781 2.121154 -0.951865 12 1 0 -3.894426 0.387676 -1.085041 13 16 0 2.047476 -0.290704 -0.023508 14 8 0 1.651228 1.329726 -0.202469 15 8 0 1.716193 -1.098861 -1.190877 16 1 0 1.001669 -0.121639 2.175323 17 1 0 0.922870 -1.777925 1.563715 18 1 0 0.223354 2.687208 -0.575680 19 1 0 0.485051 2.292704 1.170168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422718 1.402380 0.000000 4 C 2.799377 2.433013 1.410032 0.000000 5 C 2.422430 2.803723 2.431885 1.400174 0.000000 6 C 1.399547 2.424832 2.801840 2.422964 1.396686 7 H 1.089337 2.156150 3.409423 3.888617 3.408270 8 H 2.157170 1.088213 2.163315 3.420668 3.891866 9 C 3.795050 2.522286 1.484770 2.486155 3.776105 10 C 4.297440 3.799857 2.511430 1.498834 2.520694 11 H 3.408400 3.892897 3.420673 2.162360 1.089216 12 H 2.159948 3.409653 3.890234 3.409000 2.157197 13 S 4.849744 3.792115 2.666720 3.009864 4.277843 14 O 5.018453 4.264682 2.929184 2.454995 3.624343 15 O 4.594385 3.711435 2.991188 3.390492 4.352144 16 H 4.455199 3.246418 2.159756 2.866825 4.189902 17 H 4.050069 2.661207 2.168763 3.428534 4.593363 18 H 4.839348 4.598618 3.437649 2.185037 2.673260 19 H 4.836513 4.246786 2.941713 2.167739 3.180813 6 7 8 9 10 6 C 0.000000 7 H 2.159709 0.000000 8 H 3.410221 2.482218 0.000000 9 C 4.284854 4.674585 2.747927 0.000000 10 C 3.801015 5.386421 4.672352 2.850161 0.000000 11 H 2.156679 4.305687 4.980998 4.646832 2.734886 12 H 1.088404 2.485968 4.306803 5.373025 4.675522 13 S 5.051313 5.774657 4.132706 1.843289 2.739505 14 O 4.763965 6.070157 4.937904 2.662223 1.437529 15 O 4.872351 5.385953 3.993823 2.650150 3.523292 16 H 4.832782 5.353136 3.478620 1.103936 2.904092 17 H 4.839096 4.739633 2.427311 1.102948 3.944969 18 H 4.055882 5.906797 5.552046 3.919506 1.109109 19 H 4.409426 5.910480 5.039241 3.032790 1.109212 11 12 13 14 15 11 H 0.000000 12 H 2.482218 0.000000 13 S 4.906114 6.073982 0.000000 14 O 3.928244 5.693915 1.677747 0.000000 15 O 5.016308 5.805173 1.457950 2.622824 0.000000 16 H 4.956977 5.904331 2.440728 2.860469 3.577263 17 H 5.550401 5.908644 2.448641 3.647932 2.945890 18 H 2.442598 4.743775 3.535573 2.005210 4.115987 19 H 3.366489 5.281564 3.246541 2.042407 4.311955 16 17 18 19 16 H 0.000000 17 H 1.767358 0.000000 18 H 4.007919 5.000374 0.000000 19 H 2.665761 4.112977 1.808896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101645 0.8169724 0.6797208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4561193302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 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) = -0.762568828168E-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000495021 0.000174232 0.000607654 2 6 -0.000338293 0.000066374 0.000233170 3 6 -0.000105317 -0.000203088 -0.000300113 4 6 0.000051792 -0.000252634 -0.000488714 5 6 -0.000089976 -0.000214140 -0.000291249 6 6 -0.000308346 0.000083765 0.000305010 7 1 -0.000038968 0.000053155 0.000097904 8 1 -0.000035286 0.000016486 0.000035996 9 6 -0.000104651 -0.000358733 -0.000321376 10 6 0.000014012 -0.000094313 -0.000614234 11 1 0.000001015 -0.000031551 -0.000041937 12 1 -0.000026743 0.000017878 0.000049245 13 16 0.000552133 -0.000015787 0.000384183 14 8 0.000352727 0.000135892 0.001018390 15 8 0.000626985 0.000808167 -0.000378284 16 1 -0.000021955 -0.000058313 -0.000017285 17 1 -0.000013528 -0.000029898 -0.000054489 18 1 0.000044721 -0.000113833 -0.000062293 19 1 -0.000065299 0.000016338 -0.000161579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018390 RMS 0.000300044 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034010141 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.29218 # 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 -2.742125 -1.104003 -0.033864 2 6 0 -1.531833 -1.402023 0.595155 3 6 0 -0.523765 -0.429784 0.670321 4 6 0 -0.734688 0.843157 0.102091 5 6 0 -1.955766 1.135275 -0.518210 6 6 0 -2.957523 0.164391 -0.584759 7 1 0 -3.519404 -1.864202 -0.101327 8 1 0 -1.365812 -2.392655 1.013870 9 6 0 0.804331 -0.728181 1.263416 10 6 0 0.364011 1.862054 0.142668 11 1 0 -2.121869 2.116330 -0.961384 12 1 0 -3.902355 0.390990 -1.075231 13 16 0 2.051351 -0.290622 -0.020631 14 8 0 1.657629 1.330780 -0.188980 15 8 0 1.724871 -1.088142 -1.196667 16 1 0 0.997260 -0.133399 2.173431 17 1 0 0.919709 -1.786430 1.552351 18 1 0 0.226801 2.674715 -0.599730 19 1 0 0.470158 2.304596 1.154443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423133 1.402534 0.000000 4 C 2.799950 2.432979 1.409877 0.000000 5 C 2.422254 2.803067 2.431593 1.400406 0.000000 6 C 1.399537 2.424550 2.802043 2.423526 1.396624 7 H 1.089319 2.156185 3.409817 3.889192 3.408169 8 H 2.156991 1.088226 2.163315 3.420546 3.891221 9 C 3.794934 2.521566 1.484803 2.487239 3.776876 10 C 4.298458 3.801732 2.513779 1.498979 2.519193 11 H 3.408160 3.892270 3.420394 2.162457 1.089249 12 H 2.159995 3.409466 3.890436 3.409495 2.157184 13 S 4.862013 3.801791 2.669831 3.010403 4.282260 14 O 5.030912 4.272675 2.931973 2.458796 3.633626 15 O 4.615887 3.730318 2.995904 3.386166 4.353272 16 H 4.449407 3.239857 2.158865 2.871194 4.192234 17 H 4.048557 2.659709 2.168428 3.428558 4.592596 18 H 4.838743 4.597862 3.437193 2.184403 2.672100 19 H 4.832120 4.249682 2.949423 2.166773 3.170203 6 7 8 9 10 6 C 0.000000 7 H 2.159771 0.000000 8 H 3.409933 2.482113 0.000000 9 C 4.285321 4.674158 2.746319 0.000000 10 C 3.800499 5.387526 4.674808 2.856444 0.000000 11 H 2.156439 4.305513 4.980381 4.647970 2.731884 12 H 1.088402 2.486168 4.306631 5.373519 4.674312 13 S 5.061036 5.789298 4.143155 1.842632 2.740036 14 O 4.776686 6.084182 4.944898 2.660243 1.437251 15 O 4.885497 5.413360 4.017530 2.651221 3.514174 16 H 4.830796 5.345133 3.468851 1.104135 2.916648 17 H 4.837961 4.737766 2.425093 1.103035 3.950626 18 H 4.054857 5.906287 5.551429 3.922315 1.109234 19 H 4.399352 5.905290 5.045267 3.053078 1.109414 11 12 13 14 15 11 H 0.000000 12 H 2.481913 0.000000 13 S 4.908584 6.084685 0.000000 14 O 3.936789 5.708071 1.676992 0.000000 15 O 5.012126 5.819644 1.457974 2.621286 0.000000 16 H 4.961583 5.902119 2.439208 2.856727 3.577500 17 H 5.549919 5.907423 2.447923 3.646061 2.948388 18 H 2.441073 4.742513 3.529527 2.005529 4.093854 19 H 3.351235 5.268036 3.258240 2.040389 4.314243 16 17 18 19 16 H 0.000000 17 H 1.767559 0.000000 18 H 4.021136 5.001339 0.000000 19 H 2.694438 4.134843 1.809235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161299 0.8138473 0.6775859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3527672743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 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) = -0.764165062600E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000428521 0.000161533 0.000533350 2 6 -0.000297391 0.000067560 0.000213396 3 6 -0.000097808 -0.000181428 -0.000256071 4 6 0.000044020 -0.000221208 -0.000417715 5 6 -0.000082211 -0.000189755 -0.000250837 6 6 -0.000260292 0.000078392 0.000263100 7 1 -0.000030936 0.000049961 0.000085465 8 1 -0.000030939 0.000016425 0.000032452 9 6 -0.000090142 -0.000327948 -0.000290681 10 6 0.000023991 -0.000082679 -0.000551127 11 1 0.000000628 -0.000028673 -0.000036048 12 1 -0.000021851 0.000016174 0.000041867 13 16 0.000476790 -0.000010706 0.000325960 14 8 0.000261586 0.000121897 0.000904975 15 8 0.000574404 0.000713847 -0.000323355 16 1 -0.000018774 -0.000055393 -0.000017107 17 1 -0.000011802 -0.000025431 -0.000051352 18 1 0.000044616 -0.000111732 -0.000047692 19 1 -0.000055367 0.000009166 -0.000158578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904975 RMS 0.000264115 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039467212 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.55793 # 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 -2.751089 -1.100663 -0.022823 2 6 0 -1.538165 -1.401089 0.599792 3 6 0 -0.525191 -0.433007 0.665117 4 6 0 -0.733940 0.838520 0.093341 5 6 0 -1.956815 1.132063 -0.523287 6 6 0 -2.963490 0.165728 -0.579449 7 1 0 -3.532640 -1.857225 -0.080848 8 1 0 -1.374202 -2.390424 1.022402 9 6 0 0.802480 -0.735187 1.257334 10 6 0 0.362778 1.859872 0.130967 11 1 0 -2.120979 2.111562 -0.970684 12 1 0 -3.909988 0.394353 -1.065747 13 16 0 2.055160 -0.290503 -0.017808 14 8 0 1.663584 1.331740 -0.175420 15 8 0 1.733812 -1.077455 -1.202378 16 1 0 0.993049 -0.145761 2.171560 17 1 0 0.916574 -1.795247 1.540433 18 1 0 0.230505 2.661611 -0.624279 19 1 0 0.455384 2.316863 1.137856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423561 1.402700 0.000000 4 C 2.800502 2.432925 1.409712 0.000000 5 C 2.422065 2.802398 2.431316 1.400649 0.000000 6 C 1.399533 2.424269 2.802273 2.424085 1.396550 7 H 1.089301 2.156215 3.410222 3.889744 3.408052 8 H 2.156803 1.088240 2.163320 3.420405 3.890566 9 C 3.794763 2.520795 1.484838 2.488378 3.777690 10 C 4.299370 3.803584 2.516167 1.499122 2.517591 11 H 3.407913 3.891631 3.420120 2.162559 1.089281 12 H 2.160049 3.409278 3.890664 3.409992 2.157166 13 S 4.874055 3.811406 2.672995 3.011001 4.286624 14 O 5.042738 4.280246 2.934548 2.462442 3.642550 15 O 4.637481 3.749452 3.000991 3.382256 4.354752 16 H 4.443616 3.233164 2.157993 2.875813 4.194846 17 H 4.046970 2.658178 2.168078 3.428557 4.591780 18 H 4.838012 4.596964 3.436609 2.183757 2.670971 19 H 4.827849 4.252872 2.957498 2.165872 3.159407 6 7 8 9 10 6 C 0.000000 7 H 2.159832 0.000000 8 H 3.409645 2.481999 0.000000 9 C 4.285785 4.673646 2.744621 0.000000 10 C 3.799852 5.388502 4.677261 2.862930 0.000000 11 H 2.156191 4.305330 4.979754 4.649157 2.728742 12 H 1.088399 2.486367 4.306456 5.374004 4.672943 13 S 5.070546 5.803628 4.153580 1.841993 2.740512 14 O 4.788804 6.097474 4.951508 2.658284 1.436974 15 O 4.898796 5.440717 4.041446 2.652303 3.505059 16 H 4.829004 5.337070 3.458750 1.104332 2.929816 17 H 4.836758 4.735811 2.422859 1.103127 3.956410 18 H 4.053770 5.905630 5.550649 3.925030 1.109359 19 H 4.389217 5.900220 5.051660 3.074046 1.109614 11 12 13 14 15 11 H 0.000000 12 H 2.481612 0.000000 13 S 4.911011 6.095096 0.000000 14 O 3.945058 5.721546 1.676260 0.000000 15 O 5.008287 5.834156 1.458000 2.619885 0.000000 16 H 4.966526 5.900140 2.437696 2.853234 3.577743 17 H 5.549378 5.906118 2.447191 3.644204 2.950613 18 H 2.439678 4.741207 3.523088 2.005928 4.071210 19 H 3.335526 5.254368 3.270046 2.038359 4.316535 16 17 18 19 16 H 0.000000 17 H 1.767759 0.000000 18 H 4.034789 5.002025 0.000000 19 H 2.724361 4.157429 1.809569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220154 0.8107811 0.6754853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2503745418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 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) = -0.765568463344E-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000366160 0.000146826 0.000462654 2 6 -0.000256711 0.000066292 0.000189855 3 6 -0.000089169 -0.000160732 -0.000217586 4 6 0.000037588 -0.000190945 -0.000354488 5 6 -0.000075905 -0.000166446 -0.000211837 6 6 -0.000218207 0.000072949 0.000227462 7 1 -0.000023639 0.000046321 0.000073702 8 1 -0.000026507 0.000015908 0.000028466 9 6 -0.000076935 -0.000295512 -0.000259414 10 6 0.000034756 -0.000070661 -0.000494188 11 1 0.000000045 -0.000025733 -0.000030353 12 1 -0.000017608 0.000014574 0.000035794 13 16 0.000407641 -0.000009004 0.000275758 14 8 0.000182656 0.000110476 0.000800642 15 8 0.000515650 0.000627231 -0.000271485 16 1 -0.000016070 -0.000051952 -0.000017022 17 1 -0.000010232 -0.000020763 -0.000047690 18 1 0.000044857 -0.000110730 -0.000033272 19 1 -0.000046050 0.000001902 -0.000156998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800642 RMS 0.000230867 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 = 0.000000058 at pt 43 Maximum DWI gradient std dev = 0.046634753 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82369 # 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 -2.759840 -1.097237 -0.011908 2 6 0 -1.544423 -1.400068 0.604472 3 6 0 -0.526618 -0.436196 0.660052 4 6 0 -0.733247 0.833924 0.084818 5 6 0 -1.957900 1.128927 -0.528150 6 6 0 -2.969315 0.167141 -0.574193 7 1 0 -3.545505 -1.850154 -0.060706 8 1 0 -1.382497 -2.388089 1.030962 9 6 0 0.800676 -0.742375 1.251152 10 6 0 0.361585 1.857631 0.118918 11 1 0 -2.120178 2.106891 -0.979654 12 1 0 -3.917380 0.397774 -1.056467 13 16 0 2.058899 -0.290365 -0.015017 14 8 0 1.669129 1.332603 -0.161747 15 8 0 1.742906 -1.066787 -1.207984 16 1 0 0.989012 -0.158640 2.169717 17 1 0 0.913463 -1.804310 1.528052 18 1 0 0.234523 2.647780 -0.649511 19 1 0 0.440714 2.329632 1.120237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424002 1.402878 0.000000 4 C 2.801039 2.432852 1.409537 0.000000 5 C 2.421864 2.801716 2.431050 1.400904 0.000000 6 C 1.399534 2.423987 2.802524 2.424643 1.396464 7 H 1.089281 2.156239 3.410637 3.890276 3.407920 8 H 2.156606 1.088255 2.163328 3.420246 3.889900 9 C 3.794539 2.519970 1.484875 2.489573 3.778549 10 C 4.300192 3.805421 2.518605 1.499265 2.515892 11 H 3.407659 3.890979 3.419848 2.162666 1.089313 12 H 2.160107 3.409088 3.890914 3.410493 2.157143 13 S 4.885826 3.820882 2.676169 3.011656 4.290964 14 O 5.053943 4.287366 2.936888 2.465945 3.651174 15 O 4.658996 3.768635 3.006317 3.378664 4.356523 16 H 4.437831 3.226365 2.157141 2.880653 4.197690 17 H 4.045316 2.656617 2.167716 3.428535 4.590923 18 H 4.837138 4.595889 3.435869 2.183092 2.669899 19 H 4.823767 4.256459 2.966025 2.165044 3.148367 6 7 8 9 10 6 C 0.000000 7 H 2.159894 0.000000 8 H 3.409357 2.481878 0.000000 9 C 4.286249 4.673054 2.742828 0.000000 10 C 3.799085 5.389367 4.679720 2.869631 0.000000 11 H 2.155937 4.305140 4.979116 4.650398 2.725461 12 H 1.088397 2.486566 4.306278 5.374486 4.671429 13 S 5.079854 5.817591 4.163859 1.841364 2.740931 14 O 4.800372 6.110038 4.957674 2.656318 1.436697 15 O 4.912157 5.467833 4.065325 2.653374 3.495846 16 H 4.827372 5.328963 3.448371 1.104526 2.943601 17 H 4.835495 4.733778 2.420605 1.103223 3.962327 18 H 4.052631 5.904804 5.549660 3.927620 1.109488 19 H 4.379012 5.895352 5.058553 3.095793 1.109813 11 12 13 14 15 11 H 0.000000 12 H 2.481313 0.000000 13 S 4.913456 6.105249 0.000000 14 O 3.953144 5.734415 1.675553 0.000000 15 O 5.004776 5.848652 1.458030 2.618612 0.000000 16 H 4.971743 5.898350 2.436200 2.849927 3.577981 17 H 5.548789 5.904740 2.446449 3.642345 2.952594 18 H 2.438478 4.739878 3.516195 2.006414 4.047853 19 H 3.319235 5.240524 3.282028 2.036308 4.318793 16 17 18 19 16 H 0.000000 17 H 1.767956 0.000000 18 H 4.048862 5.002384 0.000000 19 H 2.755636 4.180822 1.809900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278328 0.8077877 0.6734236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1497581275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 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) = -0.766792997453E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 -0.000308346 0.000130683 0.000396401 2 6 -0.000217466 0.000063100 0.000164311 3 6 -0.000079763 -0.000141013 -0.000183989 4 6 0.000032444 -0.000161968 -0.000298396 5 6 -0.000070543 -0.000144413 -0.000175017 6 6 -0.000181367 0.000067587 0.000196922 7 1 -0.000017154 0.000042321 0.000062733 8 1 -0.000022162 0.000015002 0.000024308 9 6 -0.000064982 -0.000262427 -0.000228317 10 6 0.000046276 -0.000058325 -0.000442726 11 1 -0.000000630 -0.000022764 -0.000024982 12 1 -0.000013907 0.000013075 0.000030779 13 16 0.000344609 -0.000009634 0.000232150 14 8 0.000113828 0.000101885 0.000705708 15 8 0.000453474 0.000547912 -0.000223485 16 1 -0.000013767 -0.000048126 -0.000016985 17 1 -0.000008798 -0.000016074 -0.000043664 18 1 0.000045522 -0.000111084 -0.000018602 19 1 -0.000037269 -0.000005738 -0.000157149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705708 RMS 0.000200396 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056196755 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.08945 # 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 -2.768334 -1.093767 -0.001175 2 6 0 -1.550545 -1.398988 0.609113 3 6 0 -0.528023 -0.439337 0.655106 4 6 0 -0.732600 0.829384 0.076514 5 6 0 -1.959047 1.125892 -0.532739 6 6 0 -2.975008 0.168629 -0.568939 7 1 0 -3.557927 -1.843064 -0.041009 8 1 0 -1.390593 -2.385699 1.039405 9 6 0 0.798924 -0.749702 1.244905 10 6 0 0.360456 1.855332 0.106421 11 1 0 -2.119529 2.102361 -0.988180 12 1 0 -3.924576 0.401260 -1.047278 13 16 0 2.062560 -0.290227 -0.012241 14 8 0 1.674299 1.333367 -0.147907 15 8 0 1.752031 -1.056125 -1.213464 16 1 0 0.985129 -0.171945 2.167903 17 1 0 0.910373 -1.813553 1.515306 18 1 0 0.238922 2.633079 -0.675625 19 1 0 0.426138 2.343039 1.101385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424454 1.403067 0.000000 4 C 2.801564 2.432764 1.409353 0.000000 5 C 2.421651 2.801022 2.430792 1.401170 0.000000 6 C 1.399541 2.423701 2.802793 2.425201 1.396367 7 H 1.089261 2.156258 3.411062 3.890792 3.407773 8 H 2.156402 1.088271 2.163340 3.420070 3.889223 9 C 3.794262 2.519088 1.484916 2.490827 3.779454 10 C 4.300941 3.807259 2.521102 1.499412 2.514101 11 H 3.407398 3.890313 3.419577 2.162779 1.089345 12 H 2.160169 3.408893 3.891181 3.410998 2.157115 13 S 4.897278 3.830138 2.679310 3.012363 4.295303 14 O 5.064533 4.294003 2.938967 2.469317 3.659554 15 O 4.680252 3.787657 3.011747 3.375289 4.358518 16 H 4.432059 3.219488 2.156312 2.885682 4.200716 17 H 4.043600 2.655027 2.167348 3.428499 4.590033 18 H 4.836099 4.594596 3.434937 2.182403 2.668913 19 H 4.819951 4.260560 2.975097 2.164298 3.137023 6 7 8 9 10 6 C 0.000000 7 H 2.159957 0.000000 8 H 3.409067 2.481751 0.000000 9 C 4.286715 4.672383 2.740930 0.000000 10 C 3.798210 5.390139 4.682198 2.876561 0.000000 11 H 2.155674 4.304939 4.978467 4.651699 2.722040 12 H 1.088395 2.486764 4.306096 5.374966 4.669780 13 S 5.088964 5.831124 4.173874 1.840736 2.741288 14 O 4.811438 6.121873 4.963338 2.654314 1.436423 15 O 4.925478 5.494504 4.088920 2.654408 3.486424 16 H 4.825866 5.320836 3.437771 1.104718 2.958002 17 H 4.834182 4.731670 2.418321 1.103320 3.968386 18 H 4.051450 5.903784 5.548404 3.930044 1.109621 19 H 4.368733 5.890780 5.066095 3.118431 1.110011 11 12 13 14 15 11 H 0.000000 12 H 2.481015 0.000000 13 S 4.915974 6.115165 0.000000 14 O 3.961128 5.746746 1.674876 0.000000 15 O 5.001576 5.863058 1.458068 2.617465 0.000000 16 H 4.977171 5.896707 2.434723 2.846734 3.578205 17 H 5.548165 5.903301 2.445702 3.640462 2.954365 18 H 2.437549 4.738550 3.508768 2.006999 4.023555 19 H 3.302215 5.226468 3.294257 2.034225 4.320975 16 17 18 19 16 H 0.000000 17 H 1.768148 0.000000 18 H 4.063328 5.002356 0.000000 19 H 2.788382 4.205124 1.810231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335895 0.8048824 0.6714073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0518042032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 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) = -0.767853288603E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000255659 0.000113885 0.000335369 2 6 -0.000180671 0.000058543 0.000138483 3 6 -0.000070024 -0.000122518 -0.000154672 4 6 0.000028494 -0.000134368 -0.000249006 5 6 -0.000065476 -0.000123868 -0.000141114 6 6 -0.000149249 0.000062275 0.000170484 7 1 -0.000011561 0.000038067 0.000052681 8 1 -0.000018067 0.000013793 0.000020220 9 6 -0.000054265 -0.000229726 -0.000198127 10 6 0.000058504 -0.000045821 -0.000396060 11 1 -0.000001297 -0.000019818 -0.000020062 12 1 -0.000010667 0.000011674 0.000026603 13 16 0.000287724 -0.000011686 0.000194122 14 8 0.000053195 0.000096251 0.000620016 15 8 0.000390580 0.000476015 -0.000180038 16 1 -0.000011802 -0.000044070 -0.000016950 17 1 -0.000007485 -0.000011543 -0.000039442 18 1 0.000046650 -0.000112999 -0.000003233 19 1 -0.000028924 -0.000014084 -0.000159273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620016 RMS 0.000172904 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069159623 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.35520 # 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 -2.776526 -1.090294 0.009318 2 6 0 -1.556468 -1.397877 0.613643 3 6 0 -0.529381 -0.442416 0.650265 4 6 0 -0.731991 0.824920 0.068425 5 6 0 -1.960274 1.122982 -0.536997 6 6 0 -2.980575 0.170189 -0.563647 7 1 0 -3.569836 -1.836035 -0.021867 8 1 0 -1.398391 -2.383303 1.047600 9 6 0 0.797228 -0.757125 1.238633 10 6 0 0.359422 1.852972 0.093376 11 1 0 -2.119082 2.098018 -0.996154 12 1 0 -3.931605 0.404813 -1.038088 13 16 0 2.066132 -0.290106 -0.009468 14 8 0 1.679119 1.334030 -0.133847 15 8 0 1.761059 -1.045456 -1.218799 16 1 0 0.981388 -0.185578 2.166125 17 1 0 0.907308 -1.822909 1.502302 18 1 0 0.243780 2.617352 -0.702810 19 1 0 0.411656 2.357216 1.081088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424916 1.403266 0.000000 4 C 2.802082 2.432664 1.409159 0.000000 5 C 2.421429 2.800314 2.430538 1.401447 0.000000 6 C 1.399551 2.423411 2.803073 2.425761 1.396259 7 H 1.089240 2.156271 3.411495 3.891298 3.407613 8 H 2.156190 1.088289 2.163354 3.419879 3.888534 9 C 3.793934 2.518147 1.484962 2.492141 3.780408 10 C 4.301633 3.809111 2.523668 1.499565 2.512219 11 H 3.407131 3.889635 3.419305 2.162898 1.089376 12 H 2.160235 3.408692 3.891460 3.411508 2.157082 13 S 4.908359 3.839096 2.682376 3.013113 4.299657 14 O 5.074506 4.300125 2.940759 2.472561 3.667731 15 O 4.701059 3.806315 3.017147 3.372025 4.360653 16 H 4.426312 3.212566 2.155509 2.890868 4.203875 17 H 4.041825 2.653405 2.166980 3.428455 4.589121 18 H 4.834875 4.593039 3.433769 2.181684 2.668050 19 H 4.816485 4.265295 2.984811 2.163642 3.125314 6 7 8 9 10 6 C 0.000000 7 H 2.160021 0.000000 8 H 3.408775 2.481619 0.000000 9 C 4.287182 4.671634 2.738923 0.000000 10 C 3.797238 5.390837 4.684707 2.883729 0.000000 11 H 2.155401 4.304729 4.977807 4.653062 2.718475 12 H 1.088393 2.486962 4.305910 5.375446 4.668007 13 S 5.097867 5.844159 4.183515 1.840104 2.741572 14 O 4.822033 6.132975 4.968446 2.652237 1.436151 15 O 4.938635 5.520517 4.111998 2.655386 3.476675 16 H 4.824456 5.312716 3.427017 1.104908 2.973014 17 H 4.832827 4.729490 2.415997 1.103419 3.974588 18 H 4.050239 5.902542 5.546820 3.932251 1.109758 19 H 4.358380 5.886607 5.074438 3.142071 1.110210 11 12 13 14 15 11 H 0.000000 12 H 2.480713 0.000000 13 S 4.918608 6.124853 0.000000 14 O 3.969078 5.758586 1.674237 0.000000 15 O 4.998650 5.877275 1.458116 2.616446 0.000000 16 H 4.982743 5.895171 2.433270 2.843573 3.578405 17 H 5.547521 5.901813 2.444956 3.638535 2.955963 18 H 2.436981 4.737254 3.500715 2.007693 3.998067 19 H 3.284320 5.212169 3.306799 2.032102 4.323025 16 17 18 19 16 H 0.000000 17 H 1.768333 0.000000 18 H 4.078145 5.001870 0.000000 19 H 2.822712 4.230430 1.810565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392882 0.8020818 0.6694449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9574902880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 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) = -0.768764909229E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000208641 0.000097201 0.000280376 2 6 -0.000147342 0.000053149 0.000113905 3 6 -0.000060351 -0.000105437 -0.000129187 4 6 0.000025729 -0.000108343 -0.000205973 5 6 -0.000060293 -0.000105113 -0.000110876 6 6 -0.000121442 0.000057105 0.000147343 7 1 -0.000006936 0.000033687 0.000043669 8 1 -0.000014366 0.000012384 0.000016413 9 6 -0.000044793 -0.000198466 -0.000169583 10 6 0.000071274 -0.000033363 -0.000353548 11 1 -0.000001861 -0.000016963 -0.000015712 12 1 -0.000007826 0.000010361 0.000023084 13 16 0.000237187 -0.000014326 0.000161010 14 8 -0.000000819 0.000093607 0.000543187 15 8 0.000329577 0.000411853 -0.000141769 16 1 -0.000010128 -0.000039947 -0.000016876 17 1 -0.000006290 -0.000007345 -0.000035194 18 1 0.000048235 -0.000116595 0.000013243 19 1 -0.000020912 -0.000023450 -0.000163512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543187 RMS 0.000148681 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086764780 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62095 # 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 -2.784369 -1.086862 0.019515 2 6 0 -1.562141 -1.396760 0.618000 3 6 0 -0.530673 -0.445417 0.645529 4 6 0 -0.731410 0.820550 0.060557 5 6 0 -1.961590 1.120219 -0.540873 6 6 0 -2.986009 0.171816 -0.558290 7 1 0 -3.581164 -1.829147 -0.003391 8 1 0 -1.405811 -2.380946 1.055440 9 6 0 0.795597 -0.764597 1.232382 10 6 0 0.358516 1.850540 0.079702 11 1 0 -2.118874 2.093904 -1.003481 12 1 0 -3.938479 0.408430 -1.028835 13 16 0 2.069603 -0.290018 -0.006689 14 8 0 1.683605 1.334593 -0.119518 15 8 0 1.769861 -1.034762 -1.223977 16 1 0 0.977780 -0.199439 2.164392 17 1 0 0.904271 -1.832310 1.489151 18 1 0 0.249178 2.600436 -0.731213 19 1 0 0.397289 2.372268 1.059141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425385 1.403474 0.000000 4 C 2.802596 2.432554 1.408957 0.000000 5 C 2.421199 2.799594 2.430286 1.401736 0.000000 6 C 1.399567 2.423116 2.803362 2.426324 1.396140 7 H 1.089217 2.156279 3.411935 3.891797 3.407442 8 H 2.155971 1.088308 2.163369 3.419676 3.887835 9 C 3.793555 2.517146 1.485013 2.493515 3.781408 10 C 4.302288 3.810990 2.526309 1.499728 2.510254 11 H 3.406858 3.888944 3.419031 2.163022 1.089407 12 H 2.160303 3.408483 3.891747 3.412024 2.157044 13 S 4.919013 3.847685 2.685325 3.013894 4.304026 14 O 5.083854 4.305705 2.942237 2.475675 3.675724 15 O 4.721228 3.824416 3.022389 3.368763 4.362832 16 H 4.420608 3.205636 2.154734 2.896174 4.207119 17 H 4.039998 2.651754 2.166618 3.428411 4.588201 18 H 4.833442 4.591168 3.432318 2.180927 2.667352 19 H 4.813455 4.270778 2.995252 2.163090 3.113195 6 7 8 9 10 6 C 0.000000 7 H 2.160086 0.000000 8 H 3.408481 2.481484 0.000000 9 C 4.287648 4.670807 2.736803 0.000000 10 C 3.796182 5.391482 4.687258 2.891134 0.000000 11 H 2.155120 4.304509 4.977137 4.654488 2.714769 12 H 1.088392 2.487159 4.305720 5.375925 4.666122 13 S 5.106542 5.856628 4.192684 1.839460 2.741765 14 O 4.832171 6.143332 4.972952 2.650055 1.435880 15 O 4.951492 5.545660 4.134350 2.656290 3.466474 16 H 4.823116 5.304639 3.416175 1.105095 2.988617 17 H 4.831441 4.727242 2.413625 1.103518 3.980927 18 H 4.049017 5.901055 5.544842 3.934174 1.109901 19 H 4.347963 5.882937 5.083721 3.166793 1.110407 11 12 13 14 15 11 H 0.000000 12 H 2.480408 0.000000 13 S 4.921384 6.134302 0.000000 14 O 3.977033 5.769962 1.673644 0.000000 15 O 4.995941 5.891182 1.458176 2.615552 0.000000 16 H 4.988397 5.893708 2.431846 2.840368 3.578575 17 H 5.546871 5.900288 2.444218 3.636544 2.957430 18 H 2.436878 4.736025 3.491934 2.008509 3.971140 19 H 3.265421 5.197613 3.319698 2.029930 4.324862 16 17 18 19 16 H 0.000000 17 H 1.768508 0.000000 18 H 4.093248 5.000840 0.000000 19 H 2.858710 4.256808 1.810902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449272 0.7994032 0.6675479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8678647198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 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) = -0.769544509463E-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000167834 0.000081431 0.000232161 2 6 -0.000118279 0.000047438 0.000091826 3 6 -0.000051107 -0.000089989 -0.000107216 4 6 0.000024078 -0.000084163 -0.000169089 5 6 -0.000054718 -0.000088398 -0.000084894 6 6 -0.000097677 0.000052101 0.000126936 7 1 -0.000003317 0.000029350 0.000035808 8 1 -0.000011173 0.000010886 0.000013061 9 6 -0.000036610 -0.000169645 -0.000143424 10 6 0.000084328 -0.000021159 -0.000314811 11 1 -0.000002255 -0.000014291 -0.000012010 12 1 -0.000005371 0.000009140 0.000020079 13 16 0.000193331 -0.000016907 0.000132483 14 8 -0.000049446 0.000093907 0.000474821 15 8 0.000272911 0.000355749 -0.000109181 16 1 -0.000008708 -0.000035921 -0.000016725 17 1 -0.000005212 -0.000003632 -0.000031108 18 1 0.000050207 -0.000121815 0.000031092 19 1 -0.000013148 -0.000034082 -0.000169809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474821 RMS 0.000128079 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110342473 at pt 142 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.88669 # 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 -2.791825 -1.083508 0.029367 2 6 0 -1.567521 -1.395660 0.622144 3 6 0 -0.531879 -0.448329 0.640905 4 6 0 -0.730844 0.816290 0.052922 5 6 0 -1.962990 1.117621 -0.544335 6 6 0 -2.991295 0.173499 -0.552861 7 1 0 -3.591856 -1.822470 0.014323 8 1 0 -1.412794 -2.378662 1.062854 9 6 0 0.794039 -0.772076 1.226197 10 6 0 0.357775 1.848019 0.065345 11 1 0 -2.118914 2.090054 -1.010098 12 1 0 -3.945189 0.412102 -1.019495 13 16 0 2.072958 -0.289975 -0.003900 14 8 0 1.687762 1.335059 -0.104892 15 8 0 1.778312 -1.024022 -1.228994 16 1 0 0.974304 -0.213430 2.162715 17 1 0 0.901274 -1.841694 1.475963 18 1 0 0.255195 2.582182 -0.760907 19 1 0 0.383079 2.388240 1.035374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425858 1.403688 0.000000 4 C 2.803110 2.432440 1.408749 0.000000 5 C 2.420964 2.798866 2.430036 1.402034 0.000000 6 C 1.399587 2.422814 2.803654 2.426889 1.396012 7 H 1.089193 2.156281 3.412379 3.892291 3.407263 8 H 2.155747 1.088328 2.163385 3.419464 3.887128 9 C 3.793126 2.516088 1.485071 2.494944 3.782453 10 C 4.302920 3.812904 2.529025 1.499903 2.508215 11 H 3.406580 3.888245 3.418754 2.163152 1.089437 12 H 2.160372 3.408267 3.892037 3.412544 2.156999 13 S 4.929190 3.855847 2.688127 3.014690 4.308396 14 O 5.092562 4.310716 2.943382 2.478646 3.683529 15 O 4.740587 3.841800 3.027364 3.365401 4.364945 16 H 4.414967 3.198734 2.153989 2.901565 4.210405 17 H 4.038126 2.650076 2.166267 3.428372 4.587282 18 H 4.831784 4.588937 3.430533 2.180130 2.666868 19 H 4.810935 4.277090 3.006473 2.162653 3.100644 6 7 8 9 10 6 C 0.000000 7 H 2.160154 0.000000 8 H 3.408185 2.481346 0.000000 9 C 4.288112 4.669908 2.734577 0.000000 10 C 3.795057 5.392094 4.689858 2.898759 0.000000 11 H 2.154830 4.304281 4.976460 4.655974 2.710931 12 H 1.088390 2.487355 4.305527 5.376401 4.664143 13 S 5.114960 5.868474 4.201314 1.838803 2.741837 14 O 4.841846 6.152932 4.976827 2.647746 1.435610 15 O 4.963906 5.569746 4.155813 2.657111 3.455700 16 H 4.821829 5.296642 3.405314 1.105281 3.004769 17 H 4.830033 4.724932 2.411204 1.103615 3.987382 18 H 4.047805 5.899300 5.542405 3.935731 1.110049 19 H 4.337507 5.879859 5.094042 3.192632 1.110602 11 12 13 14 15 11 H 0.000000 12 H 2.480099 0.000000 13 S 4.924303 6.143487 0.000000 14 O 3.984997 5.780873 1.673114 0.000000 15 O 4.993371 5.904643 1.458251 2.614779 0.000000 16 H 4.994074 5.892296 2.430457 2.837055 3.578712 17 H 5.546231 5.898738 2.443495 3.634477 2.958813 18 H 2.437351 4.734906 3.482328 2.009457 3.942549 19 H 3.245435 5.182810 3.332959 2.027707 4.326381 16 17 18 19 16 H 0.000000 17 H 1.768674 0.000000 18 H 4.108543 4.999168 0.000000 19 H 2.896399 4.284272 1.811241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505003 0.7968623 0.6657287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7839616880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 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) = -0.770209722278E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-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 -0.000133604 0.000067291 0.000191270 2 6 -0.000094014 0.000041869 0.000073123 3 6 -0.000042614 -0.000076365 -0.000088579 4 6 0.000023460 -0.000062141 -0.000138217 5 6 -0.000048762 -0.000073934 -0.000063511 6 6 -0.000077789 0.000047361 0.000108998 7 1 -0.000000686 0.000025238 0.000029177 8 1 -0.000008556 0.000009417 0.000010272 9 6 -0.000029721 -0.000144123 -0.000120383 10 6 0.000097200 -0.000009474 -0.000279759 11 1 -0.000002448 -0.000011888 -0.000008993 12 1 -0.000003305 0.000008016 0.000017494 13 16 0.000156279 -0.000019046 0.000108133 14 8 -0.000093305 0.000096760 0.000414565 15 8 0.000222814 0.000308103 -0.000082191 16 1 -0.000007504 -0.000032155 -0.000016484 17 1 -0.000004265 -0.000000514 -0.000027382 18 1 0.000052414 -0.000128365 0.000050299 19 1 -0.000005593 -0.000046049 -0.000177832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414565 RMS 0.000111425 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140827883 at pt 188 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15243 # 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 -2.798870 -1.080257 0.038839 2 6 0 -1.572587 -1.394589 0.626063 3 6 0 -0.532990 -0.451144 0.636408 4 6 0 -0.730284 0.812150 0.045533 5 6 0 -1.964457 1.115200 -0.547370 6 6 0 -2.996409 0.175229 -0.547373 7 1 0 -3.601887 -1.816052 0.031213 8 1 0 -1.419317 -2.376473 1.069816 9 6 0 0.792559 -0.779528 1.220115 10 6 0 0.357235 1.845379 0.050294 11 1 0 -2.119187 2.086487 -1.015981 12 1 0 -3.951713 0.415813 -1.010085 13 16 0 2.076187 -0.289984 -0.001101 14 8 0 1.691578 1.335434 -0.089969 15 8 0 1.786320 -1.013214 -1.233854 16 1 0 0.970965 -0.227472 2.161104 17 1 0 0.898329 -1.851012 1.462823 18 1 0 0.261895 2.562478 -0.791861 19 1 0 0.369096 2.405099 1.009685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395494 0.000000 3 C 2.426331 1.403908 0.000000 4 C 2.803622 2.432321 1.408535 0.000000 5 C 2.420727 2.798133 2.429787 1.402340 0.000000 6 C 1.399611 2.422508 2.803946 2.427452 1.395876 7 H 1.089169 2.156278 3.412824 3.892782 3.407077 8 H 2.155518 1.088350 2.163403 3.419246 3.886419 9 C 3.792653 2.514979 1.485136 2.496424 3.783535 10 C 4.303542 3.814854 2.531807 1.500094 2.506116 11 H 3.406301 3.887541 3.418477 2.163284 1.089466 12 H 2.160443 3.408045 3.892328 3.413065 2.156950 13 S 4.938856 3.863552 2.690761 3.015486 4.312743 14 O 5.100615 4.315148 2.944179 2.481452 3.691113 15 O 4.759013 3.858368 3.031997 3.361858 4.366891 16 H 4.409411 3.191891 2.153278 2.907009 4.213704 17 H 4.036220 2.648380 2.165933 3.428341 4.586375 18 H 4.829893 4.586308 3.428369 2.179288 2.666652 19 H 4.808977 4.284265 3.018479 2.162339 3.087674 6 7 8 9 10 6 C 0.000000 7 H 2.160223 0.000000 8 H 3.407888 2.481206 0.000000 9 C 4.288572 4.668943 2.732256 0.000000 10 C 3.793881 5.392688 4.692504 2.906565 0.000000 11 H 2.154535 4.304048 4.975780 4.657514 2.706980 12 H 1.088388 2.487549 4.305331 5.376872 4.662091 13 S 5.123091 5.879664 4.209376 1.838130 2.741753 14 O 4.851033 6.161763 4.980063 2.645301 1.435336 15 O 4.975756 5.592649 4.176300 2.657845 3.444252 16 H 4.820587 5.288761 3.394490 1.105465 3.021405 17 H 4.828614 4.722570 2.408743 1.103709 3.993911 18 H 4.046638 5.897270 5.539455 3.936834 1.110201 19 H 4.327051 5.877434 5.105435 3.219542 1.110792 11 12 13 14 15 11 H 0.000000 12 H 2.479786 0.000000 13 S 4.927348 6.152379 0.000000 14 O 3.992933 5.791291 1.672664 0.000000 15 O 4.990852 5.917535 1.458343 2.614115 0.000000 16 H 4.999731 5.890926 2.429105 2.833599 3.578818 17 H 5.545608 5.897175 2.442791 3.632333 2.960152 18 H 2.438514 4.733950 3.471815 2.010544 3.912136 19 H 3.224343 5.167796 3.346539 2.025434 4.327454 16 17 18 19 16 H 0.000000 17 H 1.768829 0.000000 18 H 4.123906 4.996753 0.000000 19 H 2.935718 4.312760 1.811582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560008 0.7944704 0.6639991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7066587683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 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) = -0.770778816628E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106112 0.000055420 0.000157866 2 6 -0.000074613 0.000036839 0.000058236 3 6 -0.000035204 -0.000064877 -0.000073197 4 6 0.000023667 -0.000042497 -0.000113264 5 6 -0.000042610 -0.000061798 -0.000046696 6 6 -0.000061721 0.000042959 0.000093580 7 1 0.000001048 0.000021531 0.000023795 8 1 -0.000006522 0.000008084 0.000008072 9 6 -0.000024135 -0.000122595 -0.000100959 10 6 0.000109234 0.000001305 -0.000248620 11 1 -0.000002449 -0.000009825 -0.000006651 12 1 -0.000001642 0.000007008 0.000015289 13 16 0.000126200 -0.000020340 0.000087970 14 8 -0.000132389 0.000101528 0.000362124 15 8 0.000180909 0.000268886 -0.000060745 16 1 -0.000006531 -0.000028808 -0.000016204 17 1 -0.000003463 0.000001979 -0.000024114 18 1 0.000054612 -0.000135662 0.000070458 19 1 0.000001720 -0.000059135 -0.000186940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362124 RMS 0.000098878 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.177991506 at pt 186 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41817 # 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 -2.805504 -1.077120 0.047922 2 6 0 -1.577343 -1.393554 0.629765 3 6 0 -0.534004 -0.453861 0.632053 4 6 0 -0.729723 0.808135 0.038403 5 6 0 -1.965966 1.112958 -0.549992 6 6 0 -3.001333 0.176997 -0.541847 7 1 0 -3.611267 -1.809909 0.047265 8 1 0 -1.425395 -2.374387 1.076344 9 6 0 0.791163 -0.786930 1.214159 10 6 0 0.356926 1.842582 0.034589 11 1 0 -2.119654 2.083209 -1.021152 12 1 0 -3.958024 0.419550 -1.000646 13 16 0 2.079286 -0.290043 0.001705 14 8 0 1.695029 1.335726 -0.074783 15 8 0 1.793844 -1.002318 -1.238564 16 1 0 0.967763 -0.241515 2.159564 17 1 0 0.895447 -1.860233 1.449783 18 1 0 0.269317 2.541271 -0.823925 19 1 0 0.355425 2.422718 0.982061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395367 0.000000 3 C 2.426803 1.404131 0.000000 4 C 2.804129 2.432202 1.408318 0.000000 5 C 2.420489 2.797402 2.429540 1.402648 0.000000 6 C 1.399638 2.422200 2.804236 2.428011 1.395735 7 H 1.089144 2.156270 3.413267 3.893267 3.406888 8 H 2.155285 1.088372 2.163421 3.419024 3.885713 9 C 3.792141 2.513828 1.485211 2.497945 3.784648 10 C 4.304161 3.816832 2.534634 1.500301 2.503979 11 H 3.406022 3.886838 3.418200 2.163418 1.089495 12 H 2.160513 3.407818 3.892617 3.413583 2.156896 13 S 4.948009 3.870805 2.693224 3.016268 4.317041 14 O 5.108002 4.319003 2.944627 2.484067 3.698423 15 O 4.776468 3.874097 3.036263 3.358092 4.368604 16 H 4.403954 3.185129 2.152600 2.912482 4.216996 17 H 4.034292 2.646679 2.165616 3.428317 4.585482 18 H 4.827773 4.583254 3.425786 2.178405 2.666759 19 H 4.807593 4.292277 3.031220 2.162155 3.074331 6 7 8 9 10 6 C 0.000000 7 H 2.160294 0.000000 8 H 3.407592 2.481063 0.000000 9 C 4.289026 4.667924 2.729861 0.000000 10 C 3.792672 5.393274 4.695184 2.914495 0.000000 11 H 2.154237 4.303812 4.975103 4.659095 2.702950 12 H 1.088387 2.487740 4.305135 5.377335 4.659992 13 S 5.130913 5.890200 4.216886 1.837444 2.741476 14 O 4.859694 6.169822 4.982678 2.642729 1.435055 15 O 4.986976 5.614338 4.195816 2.658498 3.432070 16 H 4.819388 5.281021 3.383743 1.105647 3.038437 17 H 4.827193 4.720175 2.406266 1.103799 4.000452 18 H 4.045554 5.894970 5.535952 3.937389 1.110355 19 H 4.316641 5.875681 5.117854 3.247396 1.110974 11 12 13 14 15 11 H 0.000000 12 H 2.479473 0.000000 13 S 4.930482 6.160953 0.000000 14 O 4.000769 5.801173 1.672312 0.000000 15 O 4.988308 5.929781 1.458452 2.613542 0.000000 16 H 5.005341 5.889594 2.427796 2.830002 3.578898 17 H 5.545005 5.895608 2.442110 3.630123 2.961477 18 H 2.440471 4.733216 3.460345 2.011767 3.879837 19 H 3.202209 5.152635 3.360337 2.023119 4.327944 16 17 18 19 16 H 0.000000 17 H 1.768974 0.000000 18 H 4.139194 4.993498 0.000000 19 H 2.976509 4.342126 1.811920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614258 0.7922304 0.6623664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6364701204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 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) = -0.771270127418E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084973 0.000045988 0.000131852 2 6 -0.000060010 0.000032531 0.000046999 3 6 -0.000028999 -0.000055455 -0.000061031 4 6 0.000024546 -0.000025655 -0.000093913 5 6 -0.000036865 -0.000051985 -0.000034058 6 6 -0.000049273 0.000039256 0.000080830 7 1 0.000002044 0.000018372 0.000019613 8 1 -0.000005029 0.000006957 0.000006427 9 6 -0.000019794 -0.000105401 -0.000085473 10 6 0.000119761 0.000010811 -0.000221984 11 1 -0.000002310 -0.000008135 -0.000004904 12 1 -0.000000394 0.000006150 0.000013462 13 16 0.000102884 -0.000020823 0.000071957 14 8 -0.000166318 0.000107303 0.000317259 15 8 0.000148099 0.000237923 -0.000044203 16 1 -0.000005769 -0.000026000 -0.000015939 17 1 -0.000002817 0.000003877 -0.000021439 18 1 0.000056519 -0.000142882 0.000090719 19 1 0.000008698 -0.000072831 -0.000196172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317259 RMS 0.000090263 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219782185 at pt 276 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.68390 # 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 -2.811756 -1.074085 0.056635 2 6 0 -1.581818 -1.392552 0.633276 3 6 0 -0.534932 -0.456489 0.627843 4 6 0 -0.729161 0.804240 0.031533 5 6 0 -1.967494 1.110894 -0.552230 6 6 0 -3.006064 0.178804 -0.536307 7 1 0 -3.620049 -1.804022 0.062523 8 1 0 -1.431079 -2.372397 1.082484 9 6 0 0.789847 -0.794278 1.208327 10 6 0 0.356867 1.839585 0.018306 11 1 0 -2.120268 2.080214 -1.025661 12 1 0 -3.964109 0.423312 -0.991222 13 16 0 2.082264 -0.290140 0.004521 14 8 0 1.698081 1.335947 -0.059408 15 8 0 1.800916 -0.991326 -1.243130 16 1 0 0.964691 -0.255546 2.158093 17 1 0 0.892635 -1.869350 1.436846 18 1 0 0.277464 2.518567 -0.856851 19 1 0 0.342160 2.440891 0.952576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427269 1.404355 0.000000 4 C 2.804628 2.432081 1.408102 0.000000 5 C 2.420253 2.796679 2.429300 1.402955 0.000000 6 C 1.399667 2.421893 2.804522 2.428559 1.395590 7 H 1.089119 2.156259 3.413705 3.893742 3.406699 8 H 2.155052 1.088396 2.163442 3.418802 3.885015 9 C 3.791600 2.512650 1.485295 2.499498 3.785785 10 C 4.304778 3.818821 2.537479 1.500524 2.501831 11 H 3.405748 3.886143 3.417928 2.163550 1.089522 12 H 2.160583 3.407590 3.892901 3.414092 2.156839 13 S 4.956684 3.877646 2.695536 3.017036 4.321273 14 O 5.114719 4.322298 2.944740 2.486461 3.705396 15 O 4.793014 3.889057 3.040193 3.354119 4.370078 16 H 4.398600 3.178451 2.151954 2.917968 4.220274 17 H 4.032362 2.644990 2.165319 3.428296 4.584606 18 H 4.825442 4.579767 3.422757 2.177484 2.667241 19 H 4.806761 4.301038 3.044594 2.162099 3.060692 6 7 8 9 10 6 C 0.000000 7 H 2.160365 0.000000 8 H 3.407300 2.480919 0.000000 9 C 4.289473 4.666865 2.727418 0.000000 10 C 3.791450 5.393857 4.697873 2.922474 0.000000 11 H 2.153940 4.303577 4.974434 4.660705 2.698883 12 H 1.088385 2.487926 4.304937 5.377791 4.657876 13 S 5.138432 5.900134 4.223905 1.836749 2.740968 14 O 4.867792 6.177118 4.984714 2.640057 1.434763 15 O 4.997586 5.634897 4.214455 2.659085 3.419145 16 H 4.818231 5.273427 3.373085 1.105829 3.055766 17 H 4.825777 4.717769 2.403804 1.103887 4.006931 18 H 4.044601 5.892422 5.531877 3.937313 1.110506 19 H 4.306323 5.874571 5.131179 3.275996 1.111146 11 12 13 14 15 11 H 0.000000 12 H 2.479165 0.000000 13 S 4.933672 6.169209 0.000000 14 O 4.008412 5.810471 1.672077 0.000000 15 O 4.985713 5.941395 1.458579 2.613040 0.000000 16 H 5.010891 5.888302 2.426528 2.826309 3.578961 17 H 5.544419 5.894046 2.441450 3.627872 2.962798 18 H 2.443312 4.732768 3.447912 2.013121 3.845707 19 H 3.179160 5.137405 3.374211 2.020775 4.327725 16 17 18 19 16 H 0.000000 17 H 1.769111 0.000000 18 H 4.154259 4.989318 0.000000 19 H 3.018541 4.372153 1.812249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667807 0.7901345 0.6608299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5733805141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 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) = -0.771701373632E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-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 -0.000069656 0.000039095 0.000112531 2 6 -0.000049489 0.000029106 0.000038953 3 6 -0.000024104 -0.000048274 -0.000051888 4 6 0.000025660 -0.000011685 -0.000079866 5 6 -0.000031795 -0.000044236 -0.000024801 6 6 -0.000040269 0.000036294 0.000071008 7 1 0.000002497 0.000015836 0.000016521 8 1 -0.000003998 0.000006056 0.000005253 9 6 -0.000016576 -0.000092547 -0.000073904 10 6 0.000128226 0.000018656 -0.000200567 11 1 -0.000002100 -0.000006806 -0.000003640 12 1 0.000000462 0.000005472 0.000012033 13 16 0.000085797 -0.000020620 0.000060093 14 8 -0.000194563 0.000113081 0.000279768 15 8 0.000124388 0.000214691 -0.000031800 16 1 -0.000005216 -0.000023820 -0.000015778 17 1 -0.000002335 0.000005289 -0.000019414 18 1 0.000057874 -0.000149167 0.000110017 19 1 0.000015197 -0.000086422 -0.000204518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279768 RMS 0.000084991 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262274120 at pt 272 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94964 # 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 -2.817679 -1.071127 0.065018 2 6 0 -1.586055 -1.391579 0.636624 3 6 0 -0.535790 -0.459047 0.623768 4 6 0 -0.728606 0.800454 0.024915 5 6 0 -1.969029 1.109004 -0.554117 6 6 0 -3.010617 0.180662 -0.530759 7 1 0 -3.628319 -1.798344 0.077074 8 1 0 -1.436439 -2.370494 1.088284 9 6 0 0.788601 -0.801580 1.202594 10 6 0 0.357061 1.836344 0.001547 11 1 0 -2.120991 2.077491 -1.029571 12 1 0 -3.969979 0.427117 -0.981826 13 16 0 2.085141 -0.290256 0.007351 14 8 0 1.700696 1.336107 -0.043944 15 8 0 1.807638 -0.980244 -1.247551 16 1 0 0.961725 -0.269592 2.156675 17 1 0 0.889894 -1.878377 1.423965 18 1 0 0.286309 2.494428 -0.890342 19 1 0 0.329387 2.459363 0.921372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404577 0.000000 4 C 2.805111 2.431958 1.407887 0.000000 5 C 2.420022 2.795970 2.429068 1.403258 0.000000 6 C 1.399697 2.421591 2.804804 2.429092 1.395445 7 H 1.089095 2.156246 3.414136 3.894202 3.406511 8 H 2.154820 1.088419 2.163463 3.418581 3.884333 9 C 3.791040 2.511457 1.485390 2.501072 3.786937 10 C 4.305391 3.820800 2.540308 1.500762 2.499697 11 H 3.405481 3.885461 3.417662 2.163677 1.089548 12 H 2.160651 3.407363 3.893182 3.414587 2.156781 13 S 4.964950 3.884144 2.697729 3.017802 4.325445 14 O 5.120777 4.325064 2.944536 2.488609 3.711972 15 O 4.808810 3.903391 3.043869 3.350014 4.371387 16 H 4.393334 3.171845 2.151337 2.923460 4.223535 17 H 4.030445 2.643332 2.165038 3.428268 4.583743 18 H 4.822928 4.575852 3.419268 2.176533 2.668145 19 H 4.806425 4.310424 3.058466 2.162165 3.046843 6 7 8 9 10 6 C 0.000000 7 H 2.160436 0.000000 8 H 3.407012 2.480774 0.000000 9 C 4.289915 4.665782 2.724952 0.000000 10 C 3.790235 5.394434 4.700545 2.930424 0.000000 11 H 2.153650 4.303347 4.973781 4.662332 2.694828 12 H 1.088383 2.488106 4.304742 5.378240 4.655772 13 S 5.145685 5.909553 4.230524 1.836048 2.740205 14 O 4.875296 6.183674 4.986226 2.637325 1.434455 15 O 5.007701 5.654516 4.232370 2.659618 3.405523 16 H 4.817108 5.265960 3.362506 1.106009 3.073298 17 H 4.824373 4.715376 2.401393 1.103973 4.013270 18 H 4.043826 5.889660 5.527232 3.936540 1.110652 19 H 4.296136 5.874039 5.145242 3.305104 1.111303 11 12 13 14 15 11 H 0.000000 12 H 2.478865 0.000000 13 S 4.936900 6.177181 0.000000 14 O 4.015769 5.819144 1.671972 0.000000 15 O 4.983110 5.952489 1.458722 2.612583 0.000000 16 H 5.016384 5.887045 2.425301 2.822601 3.579016 17 H 5.543840 5.892495 2.440807 3.625613 2.964101 18 H 2.447103 4.732667 3.434548 2.014593 3.809906 19 H 3.155369 5.122180 3.387995 2.018421 4.326701 16 17 18 19 16 H 0.000000 17 H 1.769241 0.000000 18 H 4.168970 4.984151 0.000000 19 H 3.061539 4.402585 1.812565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720817 0.7881650 0.6593797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5168219898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 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) = -0.772089006711E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059181 0.000034428 0.000099073 2 6 -0.000042450 0.000026507 0.000033399 3 6 -0.000020423 -0.000043105 -0.000045521 4 6 0.000026758 -0.000000649 -0.000070504 5 6 -0.000027777 -0.000038277 -0.000018076 6 6 -0.000034295 0.000034326 0.000064152 7 1 0.000002591 0.000013911 0.000014359 8 1 -0.000003335 0.000005363 0.000004444 9 6 -0.000014308 -0.000083753 -0.000065955 10 6 0.000134351 0.000024529 -0.000184893 11 1 -0.000001881 -0.000005785 -0.000002736 12 1 0.000000992 0.000004990 0.000011021 13 16 0.000074146 -0.000019883 0.000052288 14 8 -0.000216889 0.000118035 0.000249369 15 8 0.000108976 0.000198413 -0.000022758 16 1 -0.000004863 -0.000022300 -0.000015804 17 1 -0.000002006 0.000006348 -0.000018033 18 1 0.000058517 -0.000153888 0.000127380 19 1 0.000021076 -0.000099211 -0.000211207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249369 RMS 0.000082203 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300819658 at pt 359 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 12.21538 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 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 -2.556567 -1.162994 -0.211447 2 6 0 -1.469938 -1.393696 0.560455 3 6 0 -0.531208 -0.326027 0.904001 4 6 0 -0.805944 1.011827 0.374697 5 6 0 -1.980092 1.183200 -0.479091 6 6 0 -2.820334 0.158455 -0.747914 7 1 0 -3.260841 -1.957677 -0.457852 8 1 0 -1.256229 -2.385582 0.957808 9 6 0 0.625403 -0.610761 1.579949 10 6 0 0.070861 2.040137 0.556273 11 1 0 -2.154203 2.181288 -0.882265 12 1 0 -3.703100 0.286473 -1.370682 13 16 0 2.028543 -0.270985 -0.276218 14 8 0 1.741491 1.136397 -0.436864 15 8 0 1.777332 -1.375463 -1.139700 16 1 0 1.205181 0.141136 2.102374 17 1 0 0.860537 -1.616456 1.904077 18 1 0 -0.006754 2.972489 0.010736 19 1 0 0.847660 2.051317 1.313002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352708 0.000000 3 C 2.459028 1.462585 0.000000 4 C 2.852734 2.502386 1.464751 0.000000 5 C 2.430757 2.825120 2.507982 1.461829 0.000000 6 C 1.450377 2.438149 2.864200 2.458915 1.352174 7 H 1.090063 2.135967 3.459454 3.941777 3.392031 8 H 2.133720 1.089679 2.184106 3.476372 3.914698 9 C 3.693101 2.458212 1.369572 2.476728 3.774460 10 C 4.213410 3.763680 2.466198 1.363518 2.452087 11 H 3.434547 3.915376 3.480157 2.182979 1.090433 12 H 2.181586 3.396951 3.950980 3.459190 2.137244 13 S 4.671521 3.768272 2.819268 3.178618 4.269071 14 O 4.879684 4.208242 3.016913 2.676486 3.722117 15 O 4.437283 3.665464 3.256899 3.829604 4.593625 16 H 4.604918 3.448114 2.160876 2.790627 4.230346 17 H 4.044462 2.699270 2.145300 3.467569 4.646153 18 H 4.863448 4.637528 3.457337 2.148340 2.708421 19 H 4.923871 4.219681 2.778547 2.166879 3.458527 6 7 8 9 10 6 C 0.000000 7 H 2.180870 0.000000 8 H 3.439191 2.491117 0.000000 9 C 4.228917 4.590175 2.660373 0.000000 10 C 3.687905 5.302000 4.637822 2.895288 0.000000 11 H 2.133925 4.305323 5.004851 4.645885 2.653343 12 H 1.087891 2.462735 4.306847 5.314809 4.585987 13 S 4.890657 5.554773 4.096837 2.351511 3.141153 14 O 4.675829 5.881927 4.830712 2.892361 2.143379 15 O 4.862605 5.117331 3.823922 3.050934 4.177881 16 H 4.932465 5.559238 3.708487 1.083707 2.698762 17 H 4.871568 4.762447 2.442884 1.082482 3.976284 18 H 4.050996 5.925807 5.582746 3.962541 1.083011 19 H 4.613511 6.007307 4.923270 2.684645 1.084519 11 12 13 14 15 11 H 0.000000 12 H 2.495587 0.000000 13 S 4.886339 5.861770 0.000000 14 O 4.057908 5.589094 1.445313 0.000000 15 O 5.307892 5.731538 1.424283 2.608583 0.000000 16 H 4.935155 6.014522 2.550581 2.779551 3.624703 17 H 5.592426 5.930597 2.815709 3.719447 3.187973 18 H 2.456621 4.773465 3.839909 2.574479 4.838507 19 H 3.721193 5.570122 3.051752 2.167497 4.315421 16 17 18 19 16 H 0.000000 17 H 1.802007 0.000000 18 H 3.722942 5.039379 0.000000 19 H 2.097551 3.715117 1.809552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487595 0.8074164 0.6867741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6995238592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= 0.012936 0.005901 0.008278 Rot= 0.999984 -0.005556 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553448466877E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050916 -0.000012269 -0.000113570 2 6 0.000064479 -0.000030558 0.000016738 3 6 -0.000364399 0.000124292 0.000079852 4 6 -0.000476410 -0.000025417 0.000170068 5 6 -0.000111566 0.000091516 0.000049291 6 6 -0.000067665 -0.000148327 -0.000078945 7 1 0.000004367 -0.000004963 -0.000012647 8 1 0.000001599 -0.000008018 -0.000009648 9 6 -0.000604337 0.000087301 0.001209107 10 6 -0.000861041 0.000848123 0.000968759 11 1 -0.000019855 -0.000000801 -0.000010837 12 1 0.000004787 -0.000016495 -0.000018451 13 16 0.001147725 -0.000583967 -0.001535136 14 8 0.001654431 -0.000063223 -0.000837718 15 8 0.000205111 -0.000368620 -0.000123037 16 1 -0.000074593 -0.000053844 0.000000684 17 1 -0.000092282 0.000010558 0.000140357 18 1 -0.000211360 0.000095953 0.000214543 19 1 -0.000148074 0.000058759 -0.000109411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654431 RMS 0.000469204 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 = 0.000003469 at pt 20 Maximum DWI gradient std dev = 0.083037761 at pt 18 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # 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 -2.556223 -1.164236 -0.212122 2 6 0 -1.470607 -1.394455 0.559743 3 6 0 -0.532243 -0.325709 0.907192 4 6 0 -0.808580 1.015332 0.377308 5 6 0 -1.983142 1.183540 -0.479233 6 6 0 -2.820772 0.158191 -0.749081 7 1 0 -3.260167 -1.958750 -0.459805 8 1 0 -1.255996 -2.386394 0.956647 9 6 0 0.614087 -0.609554 1.593881 10 6 0 0.055069 2.048576 0.567862 11 1 0 -2.157483 2.181426 -0.882926 12 1 0 -3.702819 0.284258 -1.373378 13 16 0 2.033690 -0.272219 -0.283489 14 8 0 1.757574 1.132568 -0.444204 15 8 0 1.779275 -1.378847 -1.140909 16 1 0 1.204584 0.143598 2.101614 17 1 0 0.850564 -1.614235 1.919471 18 1 0 -0.031666 2.986480 0.033720 19 1 0 0.847742 2.052801 1.307354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351791 0.000000 3 C 2.460180 1.464059 0.000000 4 C 2.855206 2.505721 1.468172 0.000000 5 C 2.431424 2.826345 2.510998 1.463404 0.000000 6 C 1.451593 2.438580 2.866141 2.460154 1.351215 7 H 1.090017 2.135517 3.460791 3.944135 3.391925 8 H 2.133139 1.089740 2.184648 3.479591 3.915983 9 C 3.690553 2.455902 1.366082 2.478766 3.776054 10 C 4.213002 3.765929 2.469273 1.360071 2.449285 11 H 3.435466 3.916634 3.483052 2.183462 1.090477 12 H 2.182048 3.396735 3.952924 3.460634 2.136702 13 S 4.676333 3.774990 2.829239 3.189504 4.276972 14 O 4.892649 4.220771 3.032507 2.696993 3.741227 15 O 4.439059 3.667995 3.262964 3.838498 4.599937 16 H 4.605157 3.449582 2.159504 2.790337 4.231293 17 H 4.043808 2.699073 2.144100 3.470684 4.648786 18 H 4.864388 4.641103 3.461809 2.146409 2.705913 19 H 4.923933 4.221047 2.778812 2.164424 3.458527 6 7 8 9 10 6 C 0.000000 7 H 2.181327 0.000000 8 H 3.439904 2.491168 0.000000 9 C 4.228138 4.587787 2.657148 0.000000 10 C 3.684882 5.301467 4.641013 2.903597 0.000000 11 H 2.133389 4.305346 5.006165 4.648198 2.649117 12 H 1.087956 2.462040 4.306778 5.314056 4.582898 13 S 4.895695 5.558813 4.102403 2.377727 3.166360 14 O 4.690800 5.893574 4.840152 2.914849 2.182172 15 O 4.865844 5.118219 3.824625 3.070594 4.200002 16 H 4.932561 5.560102 3.710291 1.083383 2.702355 17 H 4.872511 4.762116 2.441486 1.082273 3.984451 18 H 4.048593 5.926388 5.587356 3.972727 1.082817 19 H 4.612642 6.007521 4.924952 2.687904 1.084065 11 12 13 14 15 11 H 0.000000 12 H 2.495567 0.000000 13 S 4.893427 5.865583 0.000000 14 O 4.076794 5.603470 1.440658 0.000000 15 O 5.314147 5.733525 1.422857 2.606352 0.000000 16 H 4.935962 6.014811 2.559109 2.786584 3.627956 17 H 5.595429 5.931309 2.837927 3.735579 3.206842 18 H 2.451010 4.770670 3.871102 2.620454 4.869839 19 H 3.720921 5.569710 3.056627 2.177746 4.317169 16 17 18 19 16 H 0.000000 17 H 1.802355 0.000000 18 H 3.726456 5.049848 0.000000 19 H 2.098390 3.717775 1.807556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396177 0.8037866 0.6844581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3063910064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000393 0.000182 0.000273 Rot= 1.000000 -0.000031 0.000033 -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) = -0.585116931313E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010701 -0.000095409 -0.000141595 2 6 -0.000001973 -0.000062032 -0.000033121 3 6 -0.000346843 0.000139377 0.000272342 4 6 -0.000532531 0.000216378 0.000315893 5 6 -0.000306376 0.000087049 0.000048518 6 6 -0.000083747 -0.000131280 -0.000138879 7 1 0.000008847 -0.000010969 -0.000022785 8 1 0.000003447 -0.000008966 -0.000014203 9 6 -0.001196889 0.000186032 0.001783328 10 6 -0.001666365 0.001154268 0.001448964 11 1 -0.000035845 0.000000241 -0.000007874 12 1 0.000005731 -0.000024899 -0.000028890 13 16 0.001771809 -0.000642041 -0.002445581 14 8 0.002650554 -0.000392415 -0.001229734 15 8 0.000330363 -0.000591723 -0.000202492 16 1 -0.000063062 -0.000022559 0.000004362 17 1 -0.000125978 0.000025153 0.000191613 18 1 -0.000288258 0.000114666 0.000298660 19 1 -0.000112184 0.000059130 -0.000098529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650554 RMS 0.000733638 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 = 0.000001791 at pt 14 Maximum DWI gradient std dev = 0.039979438 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53137 # 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 -2.555889 -1.165478 -0.213000 2 6 0 -1.471252 -1.395058 0.559086 3 6 0 -0.533672 -0.325116 0.910336 4 6 0 -0.811638 1.018665 0.380082 5 6 0 -1.986396 1.183907 -0.479066 6 6 0 -2.821311 0.157753 -0.750289 7 1 0 -3.259210 -1.960032 -0.462118 8 1 0 -1.255608 -2.387065 0.955401 9 6 0 0.602912 -0.607892 1.607707 10 6 0 0.039755 2.056709 0.579349 11 1 0 -2.161127 2.181577 -0.883222 12 1 0 -3.702485 0.281931 -1.376301 13 16 0 2.039020 -0.273653 -0.290927 14 8 0 1.773783 1.129174 -0.451332 15 8 0 1.781290 -1.382528 -1.142214 16 1 0 1.202988 0.146277 2.101892 17 1 0 0.839910 -1.611475 1.935647 18 1 0 -0.056925 3.000152 0.057174 19 1 0 0.846629 2.055047 1.302804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351023 0.000000 3 C 2.461189 1.465335 0.000000 4 C 2.857383 2.508623 1.471116 0.000000 5 C 2.432020 2.827400 2.513563 1.464751 0.000000 6 C 1.452607 2.438923 2.867775 2.461238 1.350421 7 H 1.089971 2.135146 3.461956 3.946207 3.391857 8 H 2.132644 1.089792 2.185144 3.482398 3.917089 9 C 3.688347 2.453853 1.363126 2.480666 3.777524 10 C 4.212799 3.768056 2.472137 1.357245 2.446899 11 H 3.436249 3.917716 3.485537 2.183901 1.090513 12 H 2.182416 3.396530 3.954566 3.461886 2.136247 13 S 4.681305 3.781809 2.839794 3.201030 4.285307 14 O 4.905945 4.233550 3.048516 2.718063 3.760680 15 O 4.440909 3.670642 3.269577 3.847907 4.606714 16 H 4.605278 3.450727 2.158241 2.790055 4.232043 17 H 4.043149 2.698746 2.143061 3.473475 4.651130 18 H 4.865211 4.644362 3.465917 2.144796 2.703545 19 H 4.924081 4.222429 2.779288 2.162256 3.458320 6 7 8 9 10 6 C 0.000000 7 H 2.181700 0.000000 8 H 3.440481 2.491213 0.000000 9 C 4.227489 4.585679 2.654252 0.000000 10 C 3.682346 5.301135 4.643975 2.911145 0.000000 11 H 2.132926 4.305350 5.007294 4.650353 2.645485 12 H 1.088016 2.461427 4.306690 5.313430 4.580258 13 S 4.901015 5.562771 4.107848 2.403941 3.191400 14 O 4.706159 5.905450 4.849747 2.937342 2.220243 15 O 4.869293 5.118856 3.825157 3.090421 4.221976 16 H 4.932550 5.560746 3.711732 1.083088 2.705734 17 H 4.873291 4.761676 2.440004 1.082077 3.991913 18 H 4.046363 5.926864 5.591579 3.982150 1.082635 19 H 4.611800 6.007805 4.926707 2.691395 1.083713 11 12 13 14 15 11 H 0.000000 12 H 2.495509 0.000000 13 S 4.901041 5.869548 0.000000 14 O 4.096047 5.618087 1.436665 0.000000 15 O 5.320956 5.735591 1.421520 2.605000 0.000000 16 H 4.936661 6.014972 2.569216 2.794789 3.632616 17 H 5.598169 5.931892 2.860990 3.752459 3.226739 18 H 2.445828 4.767985 3.902814 2.666576 4.901576 19 H 3.720392 5.569199 3.063432 2.189485 4.320721 16 17 18 19 16 H 0.000000 17 H 1.802541 0.000000 18 H 3.729994 5.059652 0.000000 19 H 2.099747 3.720741 1.805886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304908 0.8000620 0.6820674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9065781985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -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) = -0.627688431842E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 0.000007927 -0.000141010 -0.000187698 2 6 -0.000034135 -0.000057195 -0.000050164 3 6 -0.000400654 0.000182984 0.000373459 4 6 -0.000631807 0.000320860 0.000415512 5 6 -0.000442844 0.000089978 0.000093044 6 6 -0.000109721 -0.000149381 -0.000178174 7 1 0.000014617 -0.000016783 -0.000032470 8 1 0.000005858 -0.000007833 -0.000017005 9 6 -0.001492801 0.000302643 0.002086301 10 6 -0.002030361 0.001285960 0.001704838 11 1 -0.000049102 0.000000971 -0.000002196 12 1 0.000007002 -0.000031090 -0.000037612 13 16 0.002190623 -0.000767066 -0.003006030 14 8 0.003221108 -0.000469475 -0.001407219 15 8 0.000411650 -0.000771472 -0.000267967 16 1 -0.000070885 -0.000003523 0.000018842 17 1 -0.000153129 0.000040031 0.000229845 18 1 -0.000332921 0.000126409 0.000346586 19 1 -0.000110426 0.000064992 -0.000081892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221108 RMS 0.000887543 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 = 0.000001225 at pt 14 Maximum DWI gradient std dev = 0.022600208 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79708 # 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 -2.555542 -1.166751 -0.214133 2 6 0 -1.471900 -1.395483 0.558501 3 6 0 -0.535546 -0.324215 0.913492 4 6 0 -0.815187 1.021862 0.383054 5 6 0 -1.989959 1.184307 -0.478529 6 6 0 -2.821987 0.157130 -0.751551 7 1 0 -3.257892 -1.961586 -0.464900 8 1 0 -1.255079 -2.387558 0.954126 9 6 0 0.591888 -0.605658 1.621358 10 6 0 0.024970 2.064442 0.590701 11 1 0 -2.165299 2.181774 -0.882998 12 1 0 -3.702127 0.279459 -1.379473 13 16 0 2.044561 -0.275298 -0.298556 14 8 0 1.790170 1.126202 -0.458163 15 8 0 1.783394 -1.386524 -1.143642 16 1 0 1.200336 0.149378 2.103185 17 1 0 0.828680 -1.608029 1.952528 18 1 0 -0.082088 3.013284 0.080802 19 1 0 0.844298 2.057847 1.299517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350392 0.000000 3 C 2.462070 1.466422 0.000000 4 C 2.859282 2.511097 1.473596 0.000000 5 C 2.432543 2.828273 2.515686 1.465880 0.000000 6 C 1.453435 2.439175 2.869125 2.462182 1.349780 7 H 1.089928 2.134851 3.462964 3.948012 3.391826 8 H 2.132229 1.089837 2.185581 3.484791 3.918005 9 C 3.686483 2.452082 1.360658 2.482353 3.778813 10 C 4.212767 3.769978 2.474682 1.354973 2.444960 11 H 3.436901 3.918607 3.487614 2.184281 1.090541 12 H 2.182705 3.396334 3.955926 3.462960 2.135877 13 S 4.686445 3.788781 2.851036 3.213312 4.294204 14 O 4.919593 4.246598 3.064979 2.739783 3.780630 15 O 4.442820 3.673460 3.276856 3.857945 4.614080 16 H 4.605299 3.451592 2.157069 2.789697 4.232530 17 H 4.042537 2.698363 2.142169 3.475899 4.653161 18 H 4.865969 4.647257 3.469567 2.143490 2.701477 19 H 4.924234 4.223667 2.779785 2.160337 3.457966 6 7 8 9 10 6 C 0.000000 7 H 2.182003 0.000000 8 H 3.440926 2.491254 0.000000 9 C 4.226947 4.583864 2.651726 0.000000 10 C 3.680305 5.300979 4.646601 2.917718 0.000000 11 H 2.132534 4.305345 5.008224 4.652273 2.642505 12 H 1.088070 2.460909 4.306589 5.312907 4.578100 13 S 4.906678 5.566619 4.113208 2.430117 3.216195 14 O 4.721988 5.917550 4.859486 2.959666 2.257507 15 O 4.873001 5.119174 3.825574 3.110412 4.243720 16 H 4.932410 5.561207 3.712875 1.082796 2.708609 17 H 4.873931 4.761201 2.438549 1.081893 3.998446 18 H 4.044437 5.927297 5.595328 3.990526 1.082479 19 H 4.610992 6.008075 4.928316 2.694726 1.083403 11 12 13 14 15 11 H 0.000000 12 H 2.495421 0.000000 13 S 4.909348 5.873718 0.000000 14 O 4.115877 5.633037 1.433315 0.000000 15 O 5.328494 5.737774 1.420283 2.604557 0.000000 16 H 4.937147 6.014979 2.580974 2.804032 3.638796 17 H 5.600600 5.932374 2.884774 3.769869 3.247586 18 H 2.441328 4.765593 3.934631 2.712363 4.933315 19 H 3.719731 5.568629 3.072139 2.202743 4.326040 16 17 18 19 16 H 0.000000 17 H 1.802583 0.000000 18 H 3.733177 5.068471 0.000000 19 H 2.101167 3.723616 1.804527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214295 0.7962286 0.6795936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5006297140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -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) = -0.675787293108E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-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 0.000025568 -0.000170557 -0.000232287 2 6 -0.000054860 -0.000038052 -0.000054256 3 6 -0.000451643 0.000226069 0.000434673 4 6 -0.000711284 0.000375407 0.000482875 5 6 -0.000546359 0.000091340 0.000148325 6 6 -0.000133467 -0.000166639 -0.000200962 7 1 0.000020850 -0.000021708 -0.000041078 8 1 0.000008106 -0.000005433 -0.000018046 9 6 -0.001622693 0.000414267 0.002183599 10 6 -0.002163168 0.001291136 0.001794581 11 1 -0.000060189 0.000002015 0.000005880 12 1 0.000007476 -0.000034834 -0.000043003 13 16 0.002422597 -0.000856060 -0.003293289 14 8 0.003500029 -0.000481457 -0.001437893 15 8 0.000459925 -0.000883714 -0.000314168 16 1 -0.000078478 0.000013627 0.000033490 17 1 -0.000167073 0.000053478 0.000247688 18 1 -0.000345215 0.000122641 0.000362600 19 1 -0.000110123 0.000068473 -0.000058728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500029 RMS 0.000959288 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015883950 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06280 # 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 -2.555144 -1.168074 -0.215531 2 6 0 -1.472557 -1.395738 0.557984 3 6 0 -0.537841 -0.323012 0.916710 4 6 0 -0.819221 1.024972 0.386238 5 6 0 -1.993873 1.184749 -0.477618 6 6 0 -2.822804 0.156344 -0.752861 7 1 0 -3.256170 -1.963419 -0.468193 8 1 0 -1.254419 -2.387867 0.952855 9 6 0 0.581017 -0.602844 1.634756 10 6 0 0.010657 2.071763 0.601885 11 1 0 -2.170071 2.182052 -0.882176 12 1 0 -3.701787 0.276850 -1.382838 13 16 0 2.050295 -0.277132 -0.306338 14 8 0 1.806756 1.123525 -0.464684 15 8 0 1.785590 -1.390768 -1.145197 16 1 0 1.196746 0.152982 2.105336 17 1 0 0.817110 -1.603903 1.969810 18 1 0 -0.106787 3.025700 0.104223 19 1 0 0.840872 2.061040 1.297451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349871 0.000000 3 C 2.462846 1.467350 0.000000 4 C 2.860944 2.513201 1.475682 0.000000 5 C 2.433000 2.828985 2.517444 1.466827 0.000000 6 C 1.454114 2.439353 2.870245 2.463008 1.349260 7 H 1.089886 2.134615 3.463843 3.949590 3.391821 8 H 2.131879 1.089875 2.185959 3.486822 3.918754 9 C 3.684909 2.450568 1.358580 2.483797 3.779904 10 C 4.212843 3.771659 2.476876 1.353134 2.443412 11 H 3.437446 3.919332 3.489343 2.184606 1.090562 12 H 2.182934 3.396146 3.957058 3.463885 2.135574 13 S 4.691704 3.795894 2.862935 3.226338 4.303687 14 O 4.933525 4.259863 3.081859 2.762162 3.801144 15 O 4.444754 3.676461 3.284797 3.868609 4.622044 16 H 4.605246 3.452247 2.155967 2.789227 4.232758 17 H 4.041999 2.697992 2.141400 3.477968 4.654902 18 H 4.866665 4.649768 3.472725 2.142430 2.699765 19 H 4.924349 4.224698 2.780201 2.158623 3.457533 6 7 8 9 10 6 C 0.000000 7 H 2.182256 0.000000 8 H 3.441266 2.491293 0.000000 9 C 4.226474 4.582311 2.649552 0.000000 10 C 3.678678 5.300936 4.648860 2.923295 0.000000 11 H 2.132199 4.305337 5.008983 4.653931 2.640109 12 H 1.088119 2.460479 4.306482 5.312452 4.576361 13 S 4.912675 5.570308 4.118483 2.456158 3.240725 14 O 4.738282 5.929795 4.869301 2.981683 2.294057 15 O 4.876964 5.119141 3.825922 3.130489 4.265185 16 H 4.932148 5.561535 3.713804 1.082515 2.710884 17 H 4.874462 4.760748 2.437218 1.081721 4.004011 18 H 4.042839 5.927697 5.598567 3.997742 1.082339 19 H 4.610224 6.008288 4.929682 2.697698 1.083136 11 12 13 14 15 11 H 0.000000 12 H 2.495317 0.000000 13 S 4.918401 5.878111 0.000000 14 O 4.136416 5.648355 1.430464 0.000000 15 O 5.336804 5.740098 1.419133 2.604845 0.000000 16 H 4.937389 6.014842 2.594169 2.814084 3.646350 17 H 5.602725 5.932783 2.908937 3.787483 3.269044 18 H 2.437595 4.763565 3.966140 2.757458 4.964609 19 H 3.719032 5.568037 3.082514 2.217428 4.332898 16 17 18 19 16 H 0.000000 17 H 1.802536 0.000000 18 H 3.735795 5.076143 0.000000 19 H 2.102382 3.726183 1.803446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125024 0.7922973 0.6770438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0911182576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -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) = -0.725792333492E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043754 -0.000188699 -0.000272372 2 6 -0.000066981 -0.000013964 -0.000050366 3 6 -0.000495694 0.000264084 0.000469392 4 6 -0.000771739 0.000397433 0.000525222 5 6 -0.000623363 0.000092864 0.000204175 6 6 -0.000154184 -0.000179820 -0.000210518 7 1 0.000027041 -0.000025576 -0.000048459 8 1 0.000009938 -0.000002598 -0.000017773 9 6 -0.001640243 0.000509808 0.002146986 10 6 -0.002151410 0.001223653 0.001776398 11 1 -0.000069421 0.000003328 0.000014932 12 1 0.000007093 -0.000036720 -0.000045430 13 16 0.002518825 -0.000914171 -0.003380517 14 8 0.003583368 -0.000465271 -0.001380844 15 8 0.000483892 -0.000937350 -0.000346213 16 1 -0.000084654 0.000027994 0.000045434 17 1 -0.000170089 0.000064389 0.000249711 18 1 -0.000335513 0.000111368 0.000355118 19 1 -0.000110620 0.000069248 -0.000034876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583368 RMS 0.000975639 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= -0.0002781695 Current lowest Hessian eigenvalue = 0.0000109576 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012448168 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32853 # 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 -2.554662 -1.169458 -0.217209 2 6 0 -1.473224 -1.395833 0.557536 3 6 0 -0.540546 -0.321517 0.920032 4 6 0 -0.823747 1.028037 0.389646 5 6 0 -1.998180 1.185246 -0.476328 6 6 0 -2.823772 0.155418 -0.754207 7 1 0 -3.254004 -1.965538 -0.472042 8 1 0 -1.253638 -2.387995 0.951614 9 6 0 0.570315 -0.599454 1.647838 10 6 0 -0.003232 2.078679 0.612863 11 1 0 -2.175518 2.182442 -0.880691 12 1 0 -3.701508 0.274108 -1.386338 13 16 0 2.056206 -0.279149 -0.314229 14 8 0 1.823565 1.121043 -0.470890 15 8 0 1.787878 -1.395199 -1.146893 16 1 0 1.192319 0.157146 2.108203 17 1 0 0.805420 -1.599116 1.987209 18 1 0 -0.130738 3.037301 0.127102 19 1 0 0.836450 2.064506 1.296547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463531 1.468144 0.000000 4 C 2.862398 2.514986 1.477433 0.000000 5 C 2.433402 2.829562 2.518899 1.467624 0.000000 6 C 1.454676 2.439473 2.871178 2.463730 1.348838 7 H 1.089846 2.134426 3.464611 3.950968 3.391837 8 H 2.131582 1.089909 2.186282 3.488537 3.919364 9 C 3.683583 2.449291 1.356821 2.484991 3.780794 10 C 4.212981 3.773085 2.478710 1.351636 2.442208 11 H 3.437905 3.919919 3.490781 2.184878 1.090577 12 H 2.183117 3.395968 3.958004 3.464684 2.135326 13 S 4.697038 3.803135 2.875468 3.240108 4.313789 14 O 4.947689 4.273306 3.099140 2.785217 3.822289 15 O 4.446676 3.679655 3.293408 3.879898 4.630615 16 H 4.605137 3.452743 2.154923 2.788622 4.232739 17 H 4.041561 2.697686 2.140736 3.479702 4.656379 18 H 4.867317 4.651905 3.475391 2.141573 2.698440 19 H 4.924390 4.225479 2.780465 2.157079 3.457067 6 7 8 9 10 6 C 0.000000 7 H 2.182469 0.000000 8 H 3.441525 2.491331 0.000000 9 C 4.226047 4.580993 2.647718 0.000000 10 C 3.677399 5.300965 4.650747 2.927888 0.000000 11 H 2.131915 4.305330 5.009601 4.655320 2.638237 12 H 1.088163 2.460125 4.306377 5.312044 4.574989 13 S 4.919005 5.573791 4.123671 2.481970 3.264986 14 O 4.755044 5.942113 4.879144 3.003291 2.329973 15 O 4.881181 5.118719 3.826251 3.150586 4.286333 16 H 4.931773 5.561767 3.714586 1.082252 2.712504 17 H 4.874914 4.760369 2.436085 1.081559 4.008606 18 H 4.041583 5.928083 5.601300 4.003761 1.082209 19 H 4.609493 6.008409 4.930741 2.700170 1.082908 11 12 13 14 15 11 H 0.000000 12 H 2.495208 0.000000 13 S 4.928265 5.882753 0.000000 14 O 4.157785 5.664078 1.428006 0.000000 15 O 5.345923 5.742585 1.418061 2.605711 0.000000 16 H 4.937372 6.014570 2.608607 2.824764 3.655150 17 H 5.604554 5.933144 2.933155 3.805015 3.290806 18 H 2.434657 4.761947 3.997041 2.801596 4.995119 19 H 3.718363 5.567446 3.094369 2.233461 4.341103 16 17 18 19 16 H 0.000000 17 H 1.802439 0.000000 18 H 3.737718 5.082593 0.000000 19 H 2.103200 3.728284 1.802604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037595 0.7882770 0.6744217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6798499901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -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) = -0.775349827757E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 0.000062756 -0.000198787 -0.000305540 2 6 -0.000073130 0.000009539 -0.000042468 3 6 -0.000529038 0.000293827 0.000486663 4 6 -0.000812790 0.000400295 0.000548138 5 6 -0.000678998 0.000094610 0.000254350 6 6 -0.000171209 -0.000187030 -0.000209480 7 1 0.000032839 -0.000028307 -0.000054479 8 1 0.000011297 0.000000187 -0.000016641 9 6 -0.001586272 0.000582926 0.002027090 10 6 -0.002056117 0.001119449 0.001689265 11 1 -0.000076906 0.000004736 0.000023927 12 1 0.000005973 -0.000037194 -0.000045372 13 16 0.002519291 -0.000945512 -0.003323529 14 8 0.003537998 -0.000442545 -0.001275922 15 8 0.000489675 -0.000942802 -0.000368510 16 1 -0.000088392 0.000039611 0.000053846 17 1 -0.000164698 0.000072119 0.000240068 18 1 -0.000312266 0.000097278 0.000331760 19 1 -0.000110013 0.000067599 -0.000013168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537998 RMS 0.000955635 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010551774 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59425 # 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 -2.554067 -1.170913 -0.219174 2 6 0 -1.473901 -1.395781 0.557155 3 6 0 -0.543651 -0.319739 0.923491 4 6 0 -0.828765 1.031090 0.393283 5 6 0 -2.002917 1.185809 -0.474655 6 6 0 -2.824900 0.154368 -0.755571 7 1 0 -3.251356 -1.967946 -0.476485 8 1 0 -1.252739 -2.387947 0.950419 9 6 0 0.559799 -0.595514 1.660544 10 6 0 -0.016742 2.085215 0.623586 11 1 0 -2.181704 2.182970 -0.878491 12 1 0 -3.701334 0.271240 -1.389912 13 16 0 2.062286 -0.281346 -0.322175 14 8 0 1.840613 1.118669 -0.476785 15 8 0 1.790255 -1.399751 -1.148750 16 1 0 1.187150 0.161893 2.111666 17 1 0 0.793814 -1.593713 2.004459 18 1 0 -0.153751 3.048051 0.149152 19 1 0 0.831129 2.068162 1.296711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464133 1.468820 0.000000 4 C 2.863666 2.516497 1.478902 0.000000 5 C 2.433757 2.830034 2.520107 1.468293 0.000000 6 C 1.455143 2.439551 2.871954 2.464358 1.348496 7 H 1.089808 2.134275 3.465282 3.952171 3.391868 8 H 2.131332 1.089937 2.186554 3.489982 3.919864 9 C 3.682470 2.448230 1.355323 2.485941 3.781494 10 C 4.213150 3.774263 2.480198 1.350408 2.441301 11 H 3.438297 3.920399 3.491978 2.185104 1.090587 12 H 2.183267 3.395805 3.958794 3.465372 2.135124 13 S 4.702409 3.810486 2.888610 3.254619 4.324542 14 O 4.962032 4.286898 3.116811 2.808963 3.844117 15 O 4.448552 3.683048 3.302685 3.891802 4.639792 16 H 4.604985 3.453121 2.153927 2.787877 4.232491 17 H 4.041239 2.697479 2.140166 3.481126 4.657622 18 H 4.867940 4.653698 3.477591 2.140882 2.697498 19 H 4.924334 4.225991 2.780537 2.155678 3.456602 6 7 8 9 10 6 C 0.000000 7 H 2.182652 0.000000 8 H 3.441723 2.491370 0.000000 9 C 4.225650 4.579887 2.646203 0.000000 10 C 3.676410 5.301037 4.652278 2.931551 0.000000 11 H 2.131675 4.305330 5.010107 4.656448 2.636826 12 H 1.088202 2.459834 4.306280 5.311666 4.573936 13 S 4.925674 5.577026 4.128760 2.507458 3.288987 14 O 4.772275 5.954439 4.888978 3.024415 2.365333 15 O 4.885645 5.117873 3.826599 3.170639 4.307134 16 H 4.931292 5.561930 3.715271 1.082010 2.713467 17 H 4.875309 4.760097 2.435198 1.081407 4.012272 18 H 4.040664 5.928474 5.603560 4.008619 1.082087 19 H 4.608798 6.008416 4.931464 2.702066 1.082716 11 12 13 14 15 11 H 0.000000 12 H 2.495103 0.000000 13 S 4.939007 5.887676 0.000000 14 O 4.180089 5.680239 1.425863 0.000000 15 O 5.355874 5.745252 1.417059 2.607012 0.000000 16 H 4.937101 6.014173 2.624101 2.835932 3.665076 17 H 5.606107 5.933477 2.957119 3.822221 3.312589 18 H 2.432490 4.760750 4.027140 2.844609 5.024605 19 H 3.717775 5.566874 3.107527 2.250752 4.350473 16 17 18 19 16 H 0.000000 17 H 1.802321 0.000000 18 H 3.738901 5.087830 0.000000 19 H 2.103511 3.729829 1.801961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952385 0.7841766 0.6717291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2681756381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -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) = -0.822990600500E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081570 -0.000202871 -0.000330395 2 6 -0.000074945 0.000029819 -0.000033374 3 6 -0.000550418 0.000314334 0.000491209 4 6 -0.000835529 0.000391910 0.000555661 5 6 -0.000716832 0.000096194 0.000296009 6 6 -0.000184497 -0.000188225 -0.000200071 7 1 0.000037982 -0.000029895 -0.000059016 8 1 0.000012253 0.000002661 -0.000015090 9 6 -0.001489163 0.000631440 0.001860171 10 6 -0.001916561 0.001002270 0.001560599 11 1 -0.000082685 0.000006015 0.000032140 12 1 0.000004329 -0.000036618 -0.000043411 13 16 0.002455366 -0.000956186 -0.003165738 14 8 0.003410464 -0.000421833 -0.001149488 15 8 0.000481814 -0.000911578 -0.000384619 16 1 -0.000089583 0.000048416 0.000058870 17 1 -0.000153536 0.000076513 0.000222673 18 1 -0.000282205 0.000083278 0.000299156 19 1 -0.000107824 0.000064358 0.000004715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410464 RMS 0.000912744 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009170730 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85998 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553337 -1.172443 -0.221427 2 6 0 -1.474584 -1.395593 0.556837 3 6 0 -0.547141 -0.317690 0.927104 4 6 0 -0.834273 1.034160 0.397149 5 6 0 -2.008110 1.186446 -0.472595 6 6 0 -2.826199 0.153212 -0.756932 7 1 0 -3.248198 -1.970637 -0.481540 8 1 0 -1.251722 -2.387734 0.949275 9 6 0 0.549490 -0.591061 1.672826 10 6 0 -0.029919 2.091412 0.634001 11 1 0 -2.188681 2.183652 -0.875542 12 1 0 -3.701306 0.268254 -1.393496 13 16 0 2.068528 -0.283728 -0.330114 14 8 0 1.857910 1.116328 -0.482380 15 8 0 1.792713 -1.404356 -1.150795 16 1 0 1.181327 0.167218 2.115618 17 1 0 0.782463 -1.587759 2.021322 18 1 0 -0.175732 3.057971 0.170147 19 1 0 0.825007 2.071964 1.297818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464660 1.469395 0.000000 4 C 2.864771 2.517777 1.480134 0.000000 5 C 2.434074 2.830426 2.521115 1.468857 0.000000 6 C 1.455535 2.439601 2.872601 2.464902 1.348217 7 H 1.089773 2.134154 3.465866 3.953218 3.391913 8 H 2.131121 1.089962 2.186780 3.491198 3.920281 9 C 3.681540 2.447361 1.354043 2.486664 3.782021 10 C 4.213329 3.775210 2.481371 1.349394 2.440647 11 H 3.438635 3.920796 3.492979 2.185291 1.090592 12 H 2.183389 3.395657 3.959454 3.465963 2.134958 13 S 4.707788 3.817928 2.902323 3.269861 4.335977 14 O 4.976512 4.300609 3.134857 2.833403 3.866669 15 O 4.450355 3.686640 3.312616 3.904298 4.649567 16 H 4.604800 3.453410 2.152975 2.787000 4.232043 17 H 4.041037 2.697389 2.139681 3.482274 4.658663 18 H 4.868545 4.655188 3.479370 2.140331 2.696911 19 H 4.924175 4.226243 2.780408 2.154403 3.456163 6 7 8 9 10 6 C 0.000000 7 H 2.182810 0.000000 8 H 3.441879 2.491409 0.000000 9 C 4.225274 4.578969 2.644981 0.000000 10 C 3.675662 5.301131 4.653488 2.934371 0.000000 11 H 2.131474 4.305337 5.010531 4.657338 2.635808 12 H 1.088238 2.459594 4.306195 5.311311 4.573153 13 S 4.932691 5.579980 4.133732 2.532528 3.312746 14 O 4.789973 5.966716 4.898765 3.045004 2.400207 15 O 4.890347 5.116578 3.826998 3.190593 4.327572 16 H 4.930720 5.562045 3.715893 1.081790 2.713822 17 H 4.875666 4.759953 2.434575 1.081264 4.015086 18 H 4.040058 5.928882 5.605399 4.012409 1.081970 19 H 4.608135 6.008306 4.931855 2.703377 1.082557 11 12 13 14 15 11 H 0.000000 12 H 2.495006 0.000000 13 S 4.950686 5.892916 0.000000 14 O 4.203411 5.696863 1.423973 0.000000 15 O 5.366663 5.748111 1.416121 2.608616 0.000000 16 H 4.936599 6.013668 2.640470 2.847485 3.676015 17 H 5.607412 5.933798 2.980556 3.838906 3.334152 18 H 2.431021 4.759955 4.056342 2.886428 5.052922 19 H 3.717296 5.566332 3.121825 2.269193 4.360844 16 17 18 19 16 H 0.000000 17 H 1.802200 0.000000 18 H 3.739374 5.091934 0.000000 19 H 2.103288 3.730796 1.801480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869681 0.7800051 0.6689666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8570985321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 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) = -0.867860471897E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.000098762 -0.000202169 -0.000346236 2 6 -0.000073344 0.000045949 -0.000025154 3 6 -0.000559664 0.000325947 0.000485300 4 6 -0.000841684 0.000377010 0.000550767 5 6 -0.000739567 0.000097064 0.000328212 6 6 -0.000194387 -0.000184267 -0.000184223 7 1 0.000042265 -0.000030396 -0.000061960 8 1 0.000012921 0.000004713 -0.000013482 9 6 -0.001368770 0.000656150 0.001671598 10 6 -0.001758128 0.000886850 0.001409924 11 1 -0.000086808 0.000006967 0.000039140 12 1 0.000002352 -0.000035293 -0.000040092 13 16 0.002350540 -0.000951743 -0.002941501 14 8 0.003233329 -0.000405802 -0.001018035 15 8 0.000463945 -0.000854472 -0.000396755 16 1 -0.000088512 0.000054493 0.000061062 17 1 -0.000138969 0.000077792 0.000200848 18 1 -0.000250181 0.000070823 0.000262500 19 1 -0.000104101 0.000060384 0.000018088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233329 RMS 0.000856482 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008100298 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12571 # 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 -2.552456 -1.174049 -0.223961 2 6 0 -1.475263 -1.395282 0.556572 3 6 0 -0.550992 -0.315384 0.930874 4 6 0 -0.840258 1.037269 0.401235 5 6 0 -2.013784 1.187165 -0.470147 6 6 0 -2.827681 0.151967 -0.758263 7 1 0 -3.244520 -1.973600 -0.487207 8 1 0 -1.250577 -2.387366 0.948172 9 6 0 0.539410 -0.586149 1.684641 10 6 0 -0.042807 2.097320 0.644053 11 1 0 -2.196491 2.184495 -0.871825 12 1 0 -3.701466 0.265161 -1.397027 13 16 0 2.074928 -0.286301 -0.337978 14 8 0 1.875460 1.113957 -0.487688 15 8 0 1.795242 -1.408950 -1.153056 16 1 0 1.174937 0.173087 2.119973 17 1 0 0.771506 -1.581332 2.037601 18 1 0 -0.196674 3.067120 0.189926 19 1 0 0.818181 2.075906 1.299712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465119 1.469884 0.000000 4 C 2.865732 2.518862 1.481170 0.000000 5 C 2.434359 2.830757 2.521958 1.469333 0.000000 6 C 1.455866 2.439632 2.873137 2.465370 1.347989 7 H 1.089740 2.134056 3.466371 3.954130 3.391967 8 H 2.130944 1.089984 2.186967 3.492224 3.920635 9 C 3.680765 2.446660 1.352943 2.487187 3.782400 10 C 4.213507 3.775957 2.482269 1.348553 2.440199 11 H 3.438933 3.921134 3.493821 2.185446 1.090594 12 H 2.183491 3.395526 3.960006 3.466469 2.134823 13 S 4.713150 3.825430 2.916554 3.285815 4.348119 14 O 4.991089 4.314407 3.153253 2.858529 3.889972 15 O 4.452064 3.690422 3.323171 3.917354 4.659920 16 H 4.604591 3.453630 2.152066 2.786015 4.231432 17 H 4.040950 2.697413 2.139269 3.483182 4.659530 18 H 4.869140 4.656420 3.480787 2.139893 2.696630 19 H 4.923920 4.226262 2.780098 2.153241 3.455761 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442003 2.491450 0.000000 9 C 4.224914 4.578217 2.644017 0.000000 10 C 3.675107 5.301237 4.654418 2.936461 0.000000 11 H 2.131307 4.305352 5.010893 4.658019 2.635116 12 H 1.088270 2.459395 4.306125 5.310973 4.572592 13 S 4.940071 5.582632 4.138555 2.557090 3.336292 14 O 4.808137 5.978897 4.908468 3.065028 2.434665 15 O 4.895277 5.114820 3.827462 3.210395 4.347638 16 H 4.930075 5.562126 3.716470 1.081594 2.713653 17 H 4.875996 4.759937 2.434208 1.081129 4.017159 18 H 4.039725 5.929311 5.606876 4.015266 1.081858 19 H 4.607507 6.008088 4.931950 2.704148 1.082427 11 12 13 14 15 11 H 0.000000 12 H 2.494922 0.000000 13 S 4.963350 5.898510 0.000000 14 O 4.227812 5.713970 1.422295 0.000000 15 O 5.378278 5.751171 1.415245 2.610404 0.000000 16 H 4.935903 6.013075 2.657545 2.859347 3.687863 17 H 5.608496 5.934113 3.003230 3.854917 3.355301 18 H 2.430146 4.759513 4.084640 2.927071 5.080013 19 H 3.716935 5.565825 3.137111 2.288664 4.372064 16 17 18 19 16 H 0.000000 17 H 1.802089 0.000000 18 H 3.739228 5.095035 0.000000 19 H 2.102576 3.731227 1.801127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789710 0.7757719 0.6661343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4473896762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 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) = -0.909527208870E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.76D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.000112971 -0.000197554 -0.000352914 2 6 -0.000068845 0.000057939 -0.000019322 3 6 -0.000557261 0.000329633 0.000470213 4 6 -0.000833357 0.000358504 0.000535724 5 6 -0.000749495 0.000096725 0.000350976 6 6 -0.000201498 -0.000176298 -0.000163586 7 1 0.000045535 -0.000029906 -0.000063248 8 1 0.000013458 0.000006325 -0.000012097 9 6 -0.001238812 0.000659992 0.001478554 10 6 -0.001596807 0.000781328 0.001251237 11 1 -0.000089356 0.000007457 0.000044706 12 1 0.000000194 -0.000033458 -0.000035877 13 16 0.002221863 -0.000936530 -0.002678065 14 8 0.003029409 -0.000394300 -0.000891097 15 8 0.000439086 -0.000781116 -0.000406037 16 1 -0.000085651 0.000058050 0.000061076 17 1 -0.000122925 0.000076470 0.000177204 18 1 -0.000219319 0.000060401 0.000225575 19 1 -0.000099189 0.000056338 0.000026979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029409 RMS 0.000793543 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007247816 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39145 # 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 -2.551422 -1.175725 -0.226755 2 6 0 -1.475924 -1.394857 0.556338 3 6 0 -0.555171 -0.312836 0.934783 4 6 0 -0.846699 1.040435 0.405520 5 6 0 -2.019950 1.187966 -0.467313 6 6 0 -2.829365 0.150647 -0.759531 7 1 0 -3.240329 -1.976817 -0.493452 8 1 0 -1.249284 -2.386855 0.947081 9 6 0 0.529579 -0.580834 1.695956 10 6 0 -0.055456 2.103002 0.653691 11 1 0 -2.205157 2.185499 -0.867336 12 1 0 -3.701857 0.261971 -1.400437 13 16 0 2.081481 -0.289075 -0.345698 14 8 0 1.893262 1.111504 -0.492723 15 8 0 1.797827 -1.413474 -1.155561 16 1 0 1.168059 0.179449 2.124656 17 1 0 0.761043 -1.574520 2.053140 18 1 0 -0.216640 3.075585 0.208394 19 1 0 0.810743 2.080006 1.302220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465516 1.470299 0.000000 4 C 2.866569 2.519785 1.482042 0.000000 5 C 2.434618 2.831042 2.522669 1.469736 0.000000 6 C 1.456147 2.439650 2.873582 2.465772 1.347803 7 H 1.089710 2.133977 3.466809 3.954924 3.392028 8 H 2.130795 1.090003 2.187122 3.493090 3.920942 9 C 3.680120 2.446100 1.351995 2.487545 3.782656 10 C 4.213678 3.776536 2.482941 1.347851 2.439913 11 H 3.439197 3.921426 3.494534 2.185576 1.090593 12 H 2.183575 3.395412 3.960466 3.466903 2.134712 13 S 4.718484 3.832957 2.931234 3.302448 4.360984 14 O 5.005734 4.328255 3.171962 2.884316 3.914042 15 O 4.453669 3.694373 3.334298 3.930923 4.670824 16 H 4.604364 3.453797 2.151200 2.784955 4.230699 17 H 4.040963 2.697539 2.138922 3.483887 4.660251 18 H 4.869723 4.657437 3.481902 2.139549 2.696593 19 H 4.923586 4.226093 2.779644 2.152183 3.455403 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442106 2.491491 0.000000 9 C 4.224569 4.577607 2.643271 0.000000 10 C 3.674705 5.301346 4.655117 2.937951 0.000000 11 H 2.131169 4.305374 5.011210 4.658524 2.634681 12 H 1.088300 2.459228 4.306070 5.310652 4.572206 13 S 4.947830 5.584977 4.143182 2.581061 3.359659 14 O 4.826763 5.990950 4.918043 3.084470 2.468772 15 O 4.900430 5.112608 3.827984 3.229999 4.367339 16 H 4.929378 5.562181 3.717008 1.081421 2.713076 17 H 4.876304 4.760037 2.434065 1.081003 4.018619 18 H 4.039613 5.929760 5.608054 4.017348 1.081753 19 H 4.606911 6.007781 4.931803 2.704469 1.082322 11 12 13 14 15 11 H 0.000000 12 H 2.494848 0.000000 13 S 4.977036 5.904500 0.000000 14 O 4.253333 5.731580 1.420796 0.000000 15 O 5.390692 5.754442 1.414430 2.612274 0.000000 16 H 4.935062 6.012418 2.675165 2.871466 3.700519 17 H 5.609391 5.934422 3.024955 3.870150 3.375888 18 H 2.429742 4.759359 4.112094 2.966625 5.105889 19 H 3.716686 5.565354 3.153245 2.309039 4.383996 16 17 18 19 16 H 0.000000 17 H 1.801995 0.000000 18 H 3.738590 5.097297 0.000000 19 H 2.101474 3.731208 1.800875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712657 0.7714870 0.6632322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0396698080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 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) = -0.947842063772E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 0.000123178 -0.000189724 -0.000350812 2 6 -0.000061708 0.000066211 -0.000016837 3 6 -0.000544271 0.000326696 0.000446987 4 6 -0.000812923 0.000338193 0.000512453 5 6 -0.000748647 0.000094874 0.000364767 6 6 -0.000206602 -0.000165484 -0.000139530 7 1 0.000047705 -0.000028568 -0.000062912 8 1 0.000013989 0.000007526 -0.000011138 9 6 -0.001108526 0.000647131 0.001292094 10 6 -0.001442159 0.000689156 0.001094424 11 1 -0.000090443 0.000007420 0.000048769 12 1 -0.000002057 -0.000031307 -0.000031117 13 16 0.002081233 -0.000913749 -0.002396961 14 8 0.002814602 -0.000386123 -0.000773469 15 8 0.000409837 -0.000699459 -0.000412666 16 1 -0.000081525 0.000059451 0.000059519 17 1 -0.000106826 0.000073209 0.000153638 18 1 -0.000191338 0.000051941 0.000190862 19 1 -0.000093519 0.000052606 0.000031929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814602 RMS 0.000728566 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006576688 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65718 # 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 -2.550239 -1.177463 -0.229777 2 6 0 -1.476546 -1.394330 0.556108 3 6 0 -0.559633 -0.310063 0.938796 4 6 0 -0.853566 1.043667 0.409974 5 6 0 -2.026615 1.188847 -0.464103 6 6 0 -2.831268 0.149267 -0.760699 7 1 0 -3.235653 -1.980258 -0.500213 8 1 0 -1.247811 -2.386217 0.945956 9 6 0 0.520014 -0.575179 1.706748 10 6 0 -0.067914 2.108518 0.662870 11 1 0 -2.214688 2.186652 -0.862095 12 1 0 -3.702526 0.258700 -1.403652 13 16 0 2.088182 -0.292057 -0.353209 14 8 0 1.911313 1.108925 -0.497494 15 8 0 1.800455 -1.417872 -1.158337 16 1 0 1.160769 0.186245 2.129608 17 1 0 0.751139 -1.567407 2.067826 18 1 0 -0.235744 3.083468 0.225516 19 1 0 0.802779 2.084299 1.305166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465859 1.470651 0.000000 4 C 2.867298 2.520573 1.482779 0.000000 5 C 2.434854 2.831291 2.523270 1.470079 0.000000 6 C 1.456389 2.439661 2.873951 2.466117 1.347651 7 H 1.089682 2.133913 3.467187 3.955617 3.392094 8 H 2.130670 1.090019 2.187249 3.493825 3.921210 9 C 3.679582 2.445655 1.351175 2.487771 3.782816 10 C 4.213837 3.776981 2.483436 1.347261 2.439748 11 H 3.439432 3.921682 3.495140 2.185687 1.090589 12 H 2.183647 3.395314 3.960850 3.467274 2.134620 13 S 4.723783 3.840462 2.946274 3.319712 4.374578 14 O 5.020427 4.342113 3.190929 2.910724 3.938881 15 O 4.455172 3.698461 3.345927 3.944947 4.682245 16 H 4.604126 3.453918 2.150381 2.783857 4.229890 17 H 4.041055 2.697744 2.138631 3.484430 4.660849 18 H 4.870289 4.658278 3.482776 2.139280 2.696736 19 H 4.923197 4.225786 2.779094 2.151223 3.455086 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442192 2.491531 0.000000 9 C 4.224240 4.577112 2.642701 0.000000 10 C 3.674417 5.301455 4.655635 2.938974 0.000000 11 H 2.131054 4.305400 5.011491 4.658890 2.634437 12 H 1.088327 2.459086 4.306028 5.310347 4.571952 13 S 4.955987 5.587026 4.147552 2.604368 3.382888 14 O 4.845853 6.002859 4.927436 3.103321 2.502593 15 O 4.905803 5.109970 3.828533 3.249365 4.386688 16 H 4.928651 5.562214 3.717506 1.081270 2.712216 17 H 4.876593 4.760229 2.434100 1.080885 4.019598 18 H 4.039666 5.930216 5.608991 4.018821 1.081653 19 H 4.606348 6.007408 4.931477 2.704450 1.082237 11 12 13 14 15 11 H 0.000000 12 H 2.494784 0.000000 13 S 4.991759 5.910928 0.000000 14 O 4.279990 5.749713 1.419454 0.000000 15 O 5.403862 5.757941 1.413676 2.614136 0.000000 16 H 4.934129 6.011724 2.693186 2.883803 3.713889 17 H 5.610127 5.934725 3.045589 3.884536 3.395814 18 H 2.429690 4.759421 4.138807 3.005232 5.130616 19 H 3.716531 5.564915 3.170101 2.330191 4.396523 16 17 18 19 16 H 0.000000 17 H 1.801918 0.000000 18 H 3.737609 5.098890 0.000000 19 H 2.100112 3.730854 1.800698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638691 0.7671603 0.6602605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6344815246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 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) = -0.982840342130E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 0.000128824 -0.000179316 -0.000340850 2 6 -0.000052146 0.000071309 -0.000018096 3 6 -0.000522289 0.000318505 0.000416859 4 6 -0.000782907 0.000317153 0.000482683 5 6 -0.000738856 0.000091472 0.000370322 6 6 -0.000210495 -0.000152903 -0.000113195 7 1 0.000048749 -0.000026559 -0.000061086 8 1 0.000014616 0.000008372 -0.000010720 9 6 -0.000983850 0.000622197 0.001118731 10 6 -0.001299258 0.000610764 0.000946185 11 1 -0.000090213 0.000006862 0.000051365 12 1 -0.000004361 -0.000028991 -0.000026065 13 16 0.001936687 -0.000885536 -0.002114665 14 8 0.002599762 -0.000379806 -0.000666904 15 8 0.000378374 -0.000615827 -0.000416385 16 1 -0.000076589 0.000059152 0.000056902 17 1 -0.000091604 0.000068700 0.000131400 18 1 -0.000166946 0.000045124 0.000159760 19 1 -0.000087497 0.000049329 0.000033760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599762 RMS 0.000664673 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006076400 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92291 # 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 -2.548924 -1.179249 -0.232985 2 6 0 -1.477099 -1.393710 0.555843 3 6 0 -0.564326 -0.307084 0.942863 4 6 0 -0.860822 1.046972 0.414556 5 6 0 -2.033776 1.189802 -0.460533 6 6 0 -2.833417 0.147842 -0.761724 7 1 0 -3.230542 -1.983890 -0.507400 8 1 0 -1.246112 -2.385469 0.944732 9 6 0 0.510728 -0.569239 1.716999 10 6 0 -0.080230 2.113928 0.671561 11 1 0 -2.225073 2.187937 -0.856141 12 1 0 -3.703529 0.255363 -1.406592 13 16 0 2.095025 -0.295253 -0.360451 14 8 0 1.929606 1.106187 -0.502008 15 8 0 1.803113 -1.422102 -1.161401 16 1 0 1.153134 0.193414 2.134774 17 1 0 0.741830 -1.560067 2.081588 18 1 0 -0.254128 3.090872 0.241310 19 1 0 0.794361 2.088826 1.308389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466155 1.470951 0.000000 4 C 2.867936 2.521247 1.483403 0.000000 5 C 2.435069 2.831509 2.523781 1.470375 0.000000 6 C 1.456596 2.439665 2.874256 2.466414 1.347525 7 H 1.089657 2.133860 3.467513 3.956223 3.392163 8 H 2.130563 1.090034 2.187355 3.494450 3.921447 9 C 3.679132 2.445300 1.350464 2.487899 3.782905 10 C 4.213985 3.777322 2.483798 1.346763 2.439669 11 H 3.439643 3.921907 3.495658 2.185784 1.090584 12 H 2.183708 3.395229 3.961171 3.467594 2.134544 13 S 4.729054 3.847892 2.961573 3.337549 4.388895 14 O 5.035159 4.355935 3.210091 2.937700 3.964481 15 O 4.456586 3.702638 3.357970 3.959358 4.694143 16 H 4.603881 3.453999 2.149609 2.782756 4.229043 17 H 4.041204 2.698002 2.138389 3.484845 4.661346 18 H 4.870829 4.658977 3.483461 2.139069 2.696997 19 H 4.922774 4.225389 2.778493 2.150355 3.454807 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442265 2.491568 0.000000 9 C 4.223929 4.576711 2.642267 0.000000 10 C 3.674212 5.301559 4.656015 2.939653 0.000000 11 H 2.130958 4.305430 5.011741 4.659149 2.634331 12 H 1.088352 2.458967 4.305997 5.310061 4.571791 13 S 4.964563 5.588806 4.151590 2.626949 3.406015 14 O 4.865415 6.014627 4.936588 3.121579 2.536188 15 O 4.911403 5.106957 3.829053 3.268459 4.405706 16 H 4.927917 5.562225 3.717959 1.081139 2.711192 17 H 4.876860 4.760485 2.434264 1.080775 4.020225 18 H 4.039830 5.930667 5.609736 4.019835 1.081561 19 H 4.605818 6.006992 4.931033 2.704204 1.082170 11 12 13 14 15 11 H 0.000000 12 H 2.494728 0.000000 13 S 5.007513 5.917839 0.000000 14 O 4.307778 5.768395 1.418251 0.000000 15 O 5.417735 5.761694 1.412984 2.615922 0.000000 16 H 4.933151 6.011014 2.711476 2.896323 3.727887 17 H 5.610731 5.935015 3.065036 3.898037 3.415017 18 H 2.429880 4.759628 4.164910 3.043056 5.154297 19 H 3.716450 5.564506 3.187568 2.351999 4.409543 16 17 18 19 16 H 0.000000 17 H 1.801859 0.000000 18 H 3.736423 5.099980 0.000000 19 H 2.098623 3.730284 1.800579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567973 0.7628018 0.6572198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2323368577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 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) = -0.101467061205E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129813 -0.000166974 -0.000324356 2 6 -0.000040462 0.000073786 -0.000022955 3 6 -0.000493269 0.000306372 0.000381385 4 6 -0.000745804 0.000296089 0.000448104 5 6 -0.000721791 0.000086680 0.000368568 6 6 -0.000213846 -0.000139466 -0.000085561 7 1 0.000048712 -0.000024079 -0.000058018 8 1 0.000015398 0.000008931 -0.000010879 9 6 -0.000868227 0.000589600 0.000961735 10 6 -0.001170206 0.000544793 0.000810641 11 1 -0.000088831 0.000005849 0.000052603 12 1 -0.000006699 -0.000026632 -0.000020913 13 16 0.001793411 -0.000853313 -0.001843270 14 8 0.002391999 -0.000374108 -0.000571387 15 8 0.000346480 -0.000534781 -0.000416716 16 1 -0.000071273 0.000057619 0.000053610 17 1 -0.000077786 0.000063565 0.000111202 18 1 -0.000146173 0.000039583 0.000132847 19 1 -0.000081445 0.000046486 0.000033360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391999 RMS 0.000603850 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005745471 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.18864 # 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 -2.547501 -1.181069 -0.236328 2 6 0 -1.477552 -1.393009 0.555498 3 6 0 -0.569191 -0.303919 0.946922 4 6 0 -0.868424 1.050351 0.419214 5 6 0 -2.041420 1.190821 -0.456631 6 6 0 -2.835840 0.146387 -0.762559 7 1 0 -3.225062 -1.987674 -0.514903 8 1 0 -1.244133 -2.384627 0.943326 9 6 0 0.501730 -0.563062 1.726700 10 6 0 -0.092449 2.119284 0.679744 11 1 0 -2.236286 2.189327 -0.849533 12 1 0 -3.704925 0.251977 -1.409168 13 16 0 2.101999 -0.298667 -0.367375 14 8 0 1.948136 1.103266 -0.506260 15 8 0 1.805790 -1.426130 -1.164764 16 1 0 1.145211 0.200903 2.140109 17 1 0 0.733128 -1.552563 2.094394 18 1 0 -0.271940 3.097892 0.255834 19 1 0 0.785550 2.093622 1.311751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466411 1.471207 0.000000 4 C 2.868496 2.521828 1.483935 0.000000 5 C 2.435264 2.831700 2.524215 1.470631 0.000000 6 C 1.456776 2.439664 2.874509 2.466671 1.347419 7 H 1.089635 2.133817 3.467796 3.956755 3.392231 8 H 2.130471 1.090047 2.187443 3.494986 3.921655 9 C 3.678753 2.445012 1.349845 2.487959 3.782942 10 C 4.214119 3.777585 2.484065 1.346340 2.439647 11 H 3.439832 3.922106 3.496102 2.185871 1.090578 12 H 2.183760 3.395156 3.961441 3.467870 2.134480 13 S 4.734306 3.855186 2.977022 3.355888 4.403914 14 O 5.049931 4.369674 3.229372 2.965183 3.990825 15 O 4.457936 3.706849 3.370327 3.974086 4.706474 16 H 4.603631 3.454046 2.148887 2.781684 4.228192 17 H 4.041386 2.698290 2.138186 3.485162 4.661759 18 H 4.871335 4.659558 3.484003 2.138904 2.697329 19 H 4.922335 4.224943 2.777882 2.149574 3.454560 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442326 2.491602 0.000000 9 C 4.223636 4.576382 2.641933 0.000000 10 C 3.674066 5.301655 4.656293 2.940093 0.000000 11 H 2.130877 4.305461 5.011963 4.659330 2.634318 12 H 1.088376 2.458866 4.305975 5.309794 4.571693 13 S 4.973580 5.590356 4.155209 2.648758 3.429074 14 O 4.885462 6.026272 4.945430 3.139244 2.569609 15 O 4.917246 5.103637 3.829463 3.287252 4.424419 16 H 4.927192 5.562215 3.718362 1.081026 2.710102 17 H 4.877104 4.760779 2.434512 1.080674 4.020606 18 H 4.040061 5.931099 5.610331 4.020522 1.081476 19 H 4.605319 6.006551 4.930524 2.703832 1.082116 11 12 13 14 15 11 H 0.000000 12 H 2.494677 0.000000 13 S 5.024271 5.925277 0.000000 14 O 4.336675 5.787663 1.417173 0.000000 15 O 5.432244 5.765740 1.412353 2.617582 0.000000 16 H 4.932171 6.010308 2.729925 2.908989 3.742430 17 H 5.611227 5.935287 3.083240 3.910635 3.433468 18 H 2.430222 4.759921 4.190535 3.080269 5.177049 19 H 3.716424 5.564120 3.205550 2.374358 4.422971 16 17 18 19 16 H 0.000000 17 H 1.801816 0.000000 18 H 3.735151 5.100705 0.000000 19 H 2.097121 3.729603 1.800502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500669 0.7584211 0.6541112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8337502717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 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) = -0.104354509589E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 0.000126512 -0.000153346 -0.000302952 2 6 -0.000027183 0.000074154 -0.000030815 3 6 -0.000459269 0.000291505 0.000342344 4 6 -0.000703961 0.000275438 0.000410361 5 6 -0.000698984 0.000080837 0.000360671 6 6 -0.000217080 -0.000125930 -0.000057553 7 1 0.000047693 -0.000021326 -0.000054010 8 1 0.000016335 0.000009274 -0.000011564 9 6 -0.000763351 0.000553030 0.000822152 10 6 -0.001055188 0.000489160 0.000689817 11 1 -0.000086483 0.000004487 0.000052665 12 1 -0.000009064 -0.000024319 -0.000015793 13 16 0.001654642 -0.000818003 -0.001590936 14 8 0.002195619 -0.000368099 -0.000486054 15 8 0.000315505 -0.000459374 -0.000413256 16 1 -0.000065901 0.000055267 0.000049931 17 1 -0.000065581 0.000058292 0.000093339 18 1 -0.000128693 0.000034989 0.000110138 19 1 -0.000075568 0.000043965 0.000031516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195619 RMS 0.000547242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575597 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.45437 # 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 -2.546004 -1.182905 -0.239750 2 6 0 -1.477870 -1.392237 0.555021 3 6 0 -0.574169 -0.300589 0.950905 4 6 0 -0.876328 1.053800 0.423894 5 6 0 -2.049529 1.191891 -0.452429 6 6 0 -2.838572 0.144914 -0.763156 7 1 0 -3.219290 -1.991570 -0.522602 8 1 0 -1.241811 -2.383713 0.941649 9 6 0 0.493026 -0.556686 1.735847 10 6 0 -0.104610 2.124625 0.687417 11 1 0 -2.248283 2.190794 -0.842345 12 1 0 -3.706781 0.248560 -1.411291 13 16 0 2.109093 -0.302297 -0.373944 14 8 0 1.966895 1.100147 -0.510239 15 8 0 1.808476 -1.429934 -1.168424 16 1 0 1.137048 0.208670 2.145568 17 1 0 0.725034 -1.544936 2.106237 18 1 0 -0.289320 3.104613 0.269174 19 1 0 0.776397 2.098710 1.315141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466633 1.471426 0.000000 4 C 2.868988 2.522328 1.484389 0.000000 5 C 2.435442 2.831866 2.524586 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 1.089614 2.133780 3.468041 3.957222 3.392298 8 H 2.130390 1.090060 2.187518 3.495445 3.921837 9 C 3.678429 2.444775 1.349305 2.487974 3.782943 10 C 4.214238 3.777789 2.484266 1.345979 2.439662 11 H 3.440000 3.922279 3.496483 2.185950 1.090571 12 H 2.183805 3.395091 3.961666 3.468109 2.134426 13 S 4.739558 3.862285 2.992511 3.374652 4.419603 14 O 5.064756 4.383282 3.248694 2.993104 4.017888 15 O 4.459255 3.711032 3.382894 3.989058 4.719197 16 H 4.603379 3.454061 2.148215 2.780663 4.227362 17 H 4.041585 2.698587 2.138017 3.485407 4.662102 18 H 4.871800 4.660044 3.484436 2.138773 2.697694 19 H 4.921893 4.224477 2.777289 2.148873 3.454342 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442377 2.491633 0.000000 9 C 4.223364 4.576109 2.641672 0.000000 10 C 3.673958 5.301739 4.656497 2.940375 0.000000 11 H 2.130806 4.305491 5.012158 4.659452 2.634366 12 H 1.088398 2.458780 4.305957 5.309546 4.571634 13 S 4.983058 5.591727 4.158320 2.669758 3.452089 14 O 4.906012 6.037830 4.953892 3.156310 2.602896 15 O 4.923357 5.100094 3.829667 3.305717 4.442852 16 H 4.926489 5.562182 3.718715 1.080929 2.709022 17 H 4.877325 4.761089 2.434808 1.080580 4.020826 18 H 4.040323 5.931502 5.610809 4.020983 1.081398 19 H 4.604849 6.006097 4.929987 2.703410 1.082073 11 12 13 14 15 11 H 0.000000 12 H 2.494632 0.000000 13 S 5.041986 5.933289 0.000000 14 O 4.366639 5.807556 1.416208 0.000000 15 O 5.447320 5.770129 1.411784 2.619086 0.000000 16 H 4.931217 6.009619 2.748436 2.921761 3.757443 17 H 5.611633 5.935539 3.100173 3.922325 3.451156 18 H 2.430653 4.760256 4.215806 3.117030 5.198995 19 H 3.716438 5.563755 3.223960 2.397171 4.436734 16 17 18 19 16 H 0.000000 17 H 1.801788 0.000000 18 H 3.733880 5.101178 0.000000 19 H 2.095693 3.728891 1.800455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436941 0.7540275 0.6509367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4392525203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 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) = -0.106970573528E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119565 -0.000139042 -0.000278337 2 6 -0.000012937 0.000072916 -0.000040781 3 6 -0.000422369 0.000274890 0.000301580 4 6 -0.000659430 0.000255480 0.000371078 5 6 -0.000671862 0.000074342 0.000347953 6 6 -0.000220357 -0.000112904 -0.000030032 7 1 0.000045849 -0.000018483 -0.000049412 8 1 0.000017376 0.000009489 -0.000012669 9 6 -0.000669655 0.000515214 0.000699602 10 6 -0.000953269 0.000441755 0.000584109 11 1 -0.000083361 0.000002910 0.000051759 12 1 -0.000011404 -0.000022125 -0.000010845 13 16 0.001522329 -0.000780311 -0.001362473 14 8 0.002012843 -0.000361260 -0.000409791 15 8 0.000286394 -0.000391237 -0.000405821 16 1 -0.000060694 0.000052425 0.000046061 17 1 -0.000055010 0.000053212 0.000077851 18 1 -0.000114016 0.000031084 0.000091312 19 1 -0.000069994 0.000041647 0.000028854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012843 RMS 0.000495383 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556504 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.72010 # 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 -2.544468 -1.184742 -0.243197 2 6 0 -1.478021 -1.391404 0.554365 3 6 0 -0.579201 -0.297116 0.954747 4 6 0 -0.884488 1.057312 0.428541 5 6 0 -2.058081 1.193000 -0.447964 6 6 0 -2.841644 0.143436 -0.763468 7 1 0 -3.213312 -1.995539 -0.530379 8 1 0 -1.239084 -2.382743 0.939607 9 6 0 0.484618 -0.550142 1.744439 10 6 0 -0.116742 2.129980 0.694582 11 1 0 -2.261013 2.192308 -0.834655 12 1 0 -3.709163 0.245129 -1.412870 13 16 0 2.116292 -0.306137 -0.380136 14 8 0 1.985876 1.096822 -0.513927 15 8 0 1.811167 -1.433502 -1.172371 16 1 0 1.128687 0.216685 2.151109 17 1 0 0.717536 -1.537218 2.117131 18 1 0 -0.306388 3.111104 0.281430 19 1 0 0.766943 2.104100 1.318472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466825 1.471615 0.000000 4 C 2.869421 2.522762 1.484779 0.000000 5 C 2.435603 2.832010 2.524901 1.471052 0.000000 6 C 1.457070 2.439649 2.874890 2.467087 1.347256 7 H 1.089594 2.133748 3.468253 3.957632 3.392363 8 H 2.130320 1.090071 2.187582 3.495842 3.921996 9 C 3.678149 2.444576 1.348832 2.487960 3.782921 10 C 4.214341 3.777948 2.484421 1.345670 2.439701 11 H 3.440151 3.922429 3.496810 2.186024 1.090563 12 H 2.183845 3.395033 3.961855 3.468318 2.134380 13 S 4.744827 3.869132 3.007936 3.393763 4.435922 14 O 5.079651 4.396715 3.267979 3.021389 4.045638 15 O 4.460584 3.715124 3.395565 4.004202 4.732268 16 H 4.603126 3.454051 2.147593 2.779706 4.226566 17 H 4.041789 2.698882 2.137877 3.485599 4.662387 18 H 4.872221 4.660451 3.484788 2.138668 2.698067 19 H 4.921457 4.224011 2.776732 2.148247 3.454151 6 7 8 9 10 6 C 0.000000 7 H 2.183501 0.000000 8 H 3.442418 2.491659 0.000000 9 C 4.223111 4.575878 2.641464 0.000000 10 C 3.673875 5.301809 4.656647 2.940558 0.000000 11 H 2.130745 4.305521 5.012329 4.659533 2.634455 12 H 1.088418 2.458709 4.305944 5.309318 4.571598 13 S 4.993014 5.592971 4.160837 2.689928 3.475072 14 O 4.927085 6.049340 4.961905 3.172771 2.636079 15 O 4.929765 5.096413 3.829562 3.323828 4.461026 16 H 4.925815 5.562128 3.719019 1.080846 2.707999 17 H 4.877520 4.761400 2.435125 1.080495 4.020945 18 H 4.040593 5.931867 5.611192 4.021294 1.081326 19 H 4.604408 6.005640 4.929447 2.702990 1.082038 11 12 13 14 15 11 H 0.000000 12 H 2.494590 0.000000 13 S 5.060594 5.941916 0.000000 14 O 4.397615 5.828117 1.415346 0.000000 15 O 5.462893 5.774919 1.411272 2.620422 0.000000 16 H 4.930308 6.008955 2.766931 2.934592 3.772853 17 H 5.611965 5.935767 3.115833 3.933105 3.468084 18 H 2.431130 4.760604 4.240824 3.153474 5.220252 19 H 3.716484 5.563410 3.242723 2.420349 4.450767 16 17 18 19 16 H 0.000000 17 H 1.801770 0.000000 18 H 3.732667 5.101482 0.000000 19 H 2.094392 3.728202 1.800431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376950 0.7496296 0.6476987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0493879902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 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) = -0.109340170974E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109848 -0.000124603 -0.000252152 2 6 0.000001489 0.000070543 -0.000051795 3 6 -0.000384384 0.000257376 0.000260801 4 6 -0.000613939 0.000236377 0.000331725 5 6 -0.000641713 0.000067604 0.000331842 6 6 -0.000223550 -0.000100835 -0.000003831 7 1 0.000043367 -0.000015694 -0.000044541 8 1 0.000018440 0.000009652 -0.000014055 9 6 -0.000586805 0.000477932 0.000592924 10 6 -0.000862991 0.000400713 0.000492772 11 1 -0.000079669 0.000001245 0.000050134 12 1 -0.000013651 -0.000020101 -0.000006176 13 16 0.001397622 -0.000740734 -0.001159918 14 8 0.001844399 -0.000353361 -0.000341536 15 8 0.000259686 -0.000331058 -0.000394584 16 1 -0.000055786 0.000049319 0.000042132 17 1 -0.000045965 0.000048507 0.000064593 18 1 -0.000101640 0.000027687 0.000075869 19 1 -0.000064760 0.000039432 0.000025794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844399 RMS 0.000448384 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667492 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.98583 # 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 -2.542930 -1.186565 -0.246619 2 6 0 -1.477975 -1.390522 0.553484 3 6 0 -0.584238 -0.293518 0.958384 4 6 0 -0.892860 1.060880 0.433103 5 6 0 -2.067049 1.194135 -0.443273 6 6 0 -2.845087 0.141963 -0.763452 7 1 0 -3.207210 -1.999544 -0.538124 8 1 0 -1.235899 -2.381735 0.937117 9 6 0 0.476509 -0.543451 1.752475 10 6 0 -0.128865 2.135366 0.701250 11 1 0 -2.274417 2.193841 -0.826544 12 1 0 -3.712132 0.241697 -1.413824 13 16 0 2.123582 -0.310177 -0.385937 14 8 0 2.005067 1.093292 -0.517300 15 8 0 1.813861 -1.436831 -1.176585 16 1 0 1.120162 0.224923 2.156690 17 1 0 0.710618 -1.529427 2.127100 18 1 0 -0.323241 3.117421 0.292703 19 1 0 0.757229 2.109788 1.321676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466991 1.471777 0.000000 4 C 2.869803 2.523138 1.485114 0.000000 5 C 2.435749 2.832134 2.525170 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 1.089576 2.133722 3.468436 3.957991 3.392426 8 H 2.130257 1.090082 2.187639 3.496185 3.922134 9 C 3.677905 2.444406 1.348417 2.487929 3.782882 10 C 4.214427 3.778071 2.484545 1.345403 2.439754 11 H 3.440284 3.922557 3.497089 2.186094 1.090555 12 H 2.183880 3.394981 3.962013 3.468500 2.134340 13 S 4.750137 3.875676 3.023204 3.413143 4.452822 14 O 5.094634 4.409931 3.287154 3.049966 4.074037 15 O 4.461961 3.719068 3.408245 4.019452 4.745650 16 H 4.602873 3.454019 2.147020 2.778819 4.225812 17 H 4.041989 2.699167 2.137760 3.485751 4.662621 18 H 4.872596 4.660791 3.485077 2.138583 2.698435 19 H 4.921031 4.223556 2.776219 2.147688 3.453984 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442452 2.491681 0.000000 9 C 4.222876 4.575679 2.641295 0.000000 10 C 3.673809 5.301861 4.656754 2.940682 0.000000 11 H 2.130692 4.305550 5.012476 4.659581 2.634571 12 H 1.088437 2.458649 4.305932 5.309107 4.571577 13 S 5.003461 5.594145 4.162683 2.709257 3.498025 14 O 4.948698 6.060849 4.969406 3.188619 2.669166 15 O 4.936504 5.092684 3.829048 3.341561 4.478956 16 H 4.925171 5.562052 3.719280 1.080776 2.707059 17 H 4.877692 4.761702 2.435450 1.080417 4.021006 18 H 4.040857 5.932190 5.611500 4.021507 1.081261 19 H 4.603996 6.005184 4.928917 2.702604 1.082010 11 12 13 14 15 11 H 0.000000 12 H 2.494551 0.000000 13 S 5.080023 5.951190 0.000000 14 O 4.429540 5.849387 1.414576 0.000000 15 O 5.478898 5.780167 1.410815 2.621591 0.000000 16 H 4.929451 6.008320 2.785344 2.947430 3.788584 17 H 5.612234 5.935970 3.130238 3.942981 3.484257 18 H 2.431625 4.760946 4.265668 3.189705 5.240918 19 H 3.716556 5.563084 3.261763 2.443808 4.465007 16 17 18 19 16 H 0.000000 17 H 1.801762 0.000000 18 H 3.731542 5.101673 0.000000 19 H 2.093247 3.727568 1.800424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320841 0.7452355 0.6444005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6647035561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 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) = -0.111487514329E-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098317 -0.000110479 -0.000225803 2 6 0.000015319 0.000067458 -0.000062854 3 6 -0.000346823 0.000239603 0.000221466 4 6 -0.000568836 0.000218255 0.000293544 5 6 -0.000609720 0.000060968 0.000313727 6 6 -0.000226351 -0.000090008 0.000020324 7 1 0.000040446 -0.000013060 -0.000039672 8 1 0.000019413 0.000009841 -0.000015559 9 6 -0.000514007 0.000442163 0.000500561 10 6 -0.000782714 0.000364578 0.000414371 11 1 -0.000075600 -0.000000401 0.000048034 12 1 -0.000015718 -0.000018279 -0.000001877 13 16 0.001281147 -0.000699803 -0.000983278 14 8 0.001689981 -0.000344385 -0.000280436 15 8 0.000235627 -0.000278711 -0.000379954 16 1 -0.000051238 0.000046094 0.000038233 17 1 -0.000038288 0.000044250 0.000053335 18 1 -0.000091097 0.000024666 0.000063255 19 1 -0.000059857 0.000037251 0.000022583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689981 RMS 0.000406077 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005887768 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.25157 # 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 -2.541425 -1.188361 -0.249974 2 6 0 -1.477713 -1.389597 0.552341 3 6 0 -0.589233 -0.289816 0.961767 4 6 0 -0.901404 1.064494 0.437533 5 6 0 -2.076406 1.195286 -0.438386 6 6 0 -2.848928 0.140503 -0.763074 7 1 0 -3.201061 -2.003554 -0.545747 8 1 0 -1.232213 -2.380700 0.934108 9 6 0 0.468696 -0.536632 1.759958 10 6 0 -0.140989 2.140791 0.707428 11 1 0 -2.288437 2.195369 -0.818079 12 1 0 -3.715737 0.238278 -1.414086 13 16 0 2.130946 -0.314403 -0.391349 14 8 0 2.024455 1.089558 -0.520330 15 8 0 1.816557 -1.439925 -1.181040 16 1 0 1.111506 0.233363 2.162269 17 1 0 0.704262 -1.521576 2.136175 18 1 0 -0.339947 3.123602 0.303085 19 1 0 0.747298 2.115757 1.324693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471919 0.000000 4 C 2.870138 2.523465 1.485404 0.000000 5 C 2.435881 2.832242 2.525399 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 1.089560 2.133698 3.468594 3.958305 3.392485 8 H 2.130201 1.090093 2.187690 3.496482 3.922254 9 C 3.677690 2.444258 1.348052 2.487888 3.782831 10 C 4.214495 3.778164 2.484645 1.345173 2.439818 11 H 3.440404 3.922666 3.497326 2.186162 1.090546 12 H 2.183911 3.394932 3.962144 3.468660 2.134306 13 S 4.755506 3.881882 3.038239 3.432718 4.470256 14 O 5.109723 4.422896 3.306153 3.078762 4.103042 15 O 4.463426 3.722816 3.420847 4.034750 4.759310 16 H 4.602620 3.453971 2.146493 2.778002 4.225102 17 H 4.042181 2.699438 2.137662 3.485873 4.662813 18 H 4.872926 4.661073 3.485316 2.138512 2.698791 19 H 4.920617 4.223116 2.775754 2.147190 3.453842 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442478 2.491701 0.000000 9 C 4.222657 4.575506 2.641156 0.000000 10 C 3.673753 5.301895 4.656827 2.940771 0.000000 11 H 2.130645 4.305578 5.012602 4.659603 2.634708 12 H 1.088456 2.458600 4.305921 5.308910 4.571565 13 S 5.014405 5.595299 4.163803 2.727743 3.520934 14 O 4.970863 6.072397 4.976341 3.203841 2.702152 15 O 4.943601 5.088984 3.828042 3.358889 4.496646 16 H 4.924559 5.561958 3.719506 1.080718 2.706212 17 H 4.877839 4.761991 2.435774 1.080345 4.021033 18 H 4.041108 5.932471 5.611744 4.021654 1.081201 19 H 4.603612 6.004732 4.928402 2.702267 1.081987 11 12 13 14 15 11 H 0.000000 12 H 2.494517 0.000000 13 S 5.100197 5.961137 0.000000 14 O 4.462343 5.871395 1.413890 0.000000 15 O 5.495278 5.785927 1.410409 2.622603 0.000000 16 H 4.928646 6.007713 2.803617 2.960216 3.804563 17 H 5.612446 5.936147 3.143417 3.951956 3.499683 18 H 2.432126 4.761274 4.290388 3.225793 5.261076 19 H 3.716652 5.562780 3.281000 2.467453 4.479385 16 17 18 19 16 H 0.000000 17 H 1.801760 0.000000 18 H 3.730517 5.101791 0.000000 19 H 2.092268 3.727003 1.800427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268739 0.7408523 0.6410459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2857318921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 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) = -0.113435250272E-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 0.000085894 -0.000097010 -0.000200376 2 6 0.000027849 0.000064013 -0.000073132 3 6 -0.000310834 0.000222059 0.000184684 4 6 -0.000525127 0.000201152 0.000257492 5 6 -0.000576913 0.000054674 0.000294840 6 6 -0.000228364 -0.000080531 0.000041863 7 1 0.000037275 -0.000010640 -0.000035010 8 1 0.000020196 0.000010112 -0.000017043 9 6 -0.000450258 0.000408341 0.000420864 10 6 -0.000710826 0.000332258 0.000347138 11 1 -0.000071325 -0.000001958 0.000045682 12 1 -0.000017515 -0.000016669 0.000001988 13 16 0.001173186 -0.000658019 -0.000831144 14 8 0.001548653 -0.000334451 -0.000225818 15 8 0.000214224 -0.000233613 -0.000362556 16 1 -0.000047064 0.000042830 0.000034426 17 1 -0.000031800 0.000040442 0.000043816 18 1 -0.000081997 0.000021937 0.000052937 19 1 -0.000055251 0.000035072 0.000019349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548653 RMS 0.000368130 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208237 at pt 95 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.51730 # 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 -2.539982 -1.190121 -0.253228 2 6 0 -1.477222 -1.388635 0.550911 3 6 0 -0.594153 -0.286025 0.964853 4 6 0 -0.910084 1.068144 0.441798 5 6 0 -2.086129 1.196443 -0.433329 6 6 0 -2.853182 0.139063 -0.762307 7 1 0 -3.194931 -2.007543 -0.553177 8 1 0 -1.228004 -2.379645 0.930533 9 6 0 0.461179 -0.529705 1.766892 10 6 0 -0.153109 2.146254 0.713123 11 1 0 -2.303023 2.196875 -0.809312 12 1 0 -3.720016 0.234880 -1.413608 13 16 0 2.138372 -0.318799 -0.396376 14 8 0 2.044020 1.085630 -0.522991 15 8 0 1.819258 -1.442790 -1.185706 16 1 0 1.102750 0.241984 2.167801 17 1 0 0.698448 -1.513677 2.144389 18 1 0 -0.356553 3.129673 0.312654 19 1 0 0.737201 2.121982 1.327464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870433 2.523749 1.485656 0.000000 5 C 2.436002 2.832335 2.525592 1.471526 0.000000 6 C 1.457390 2.439605 2.875238 2.467527 1.347090 7 H 1.089544 2.133678 3.468730 3.958579 3.392541 8 H 2.130152 1.090103 2.187736 3.496739 3.922359 9 C 3.677499 2.444129 1.347728 2.487842 3.782768 10 C 4.214546 3.778231 2.484728 1.344973 2.439889 11 H 3.440512 3.922759 3.497526 2.186227 1.090537 12 H 2.183939 3.394888 3.962252 3.468800 2.134277 13 S 4.760955 3.887728 3.052984 3.452424 4.488177 14 O 5.124929 4.435583 3.324917 3.107709 4.132608 15 O 4.465012 3.726333 3.433301 4.050045 4.773224 16 H 4.602370 3.453912 2.146010 2.777253 4.224432 17 H 4.042362 2.699694 2.137581 3.485971 4.662966 18 H 4.873213 4.661306 3.485514 2.138452 2.699130 19 H 4.920217 4.222692 2.775335 2.146748 3.453723 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442500 2.491718 0.000000 9 C 4.222451 4.575354 2.641044 0.000000 10 C 3.673705 5.301908 4.656869 2.940840 0.000000 11 H 2.130605 4.305606 5.012710 4.659601 2.634862 12 H 1.088473 2.458560 4.305910 5.308725 4.571560 13 S 5.025849 5.596478 4.164164 2.745394 3.543778 14 O 4.993581 6.084015 4.982671 3.218425 2.735010 15 O 4.951083 5.085384 3.826483 3.375787 4.514092 16 H 4.923975 5.561849 3.719702 1.080669 2.705461 17 H 4.877962 4.762265 2.436096 1.080279 4.021041 18 H 4.041343 5.932710 5.611932 4.021758 1.081146 19 H 4.603256 6.004286 4.927903 2.701986 1.081968 11 12 13 14 15 11 H 0.000000 12 H 2.494488 0.000000 13 S 5.121047 5.971770 0.000000 14 O 4.495956 5.894157 1.413278 0.000000 15 O 5.511990 5.792243 1.410047 2.623475 0.000000 16 H 4.927889 6.007131 2.821701 2.972893 3.820714 17 H 5.612609 5.936297 3.155409 3.960036 3.514367 18 H 2.432625 4.761585 4.315012 3.261773 5.280782 19 H 3.716770 5.562500 3.300350 2.491181 4.493825 16 17 18 19 16 H 0.000000 17 H 1.801764 0.000000 18 H 3.729596 5.101861 0.000000 19 H 2.091455 3.726511 1.800438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220745 0.7364862 0.6376394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9129743027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 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) = -0.115203993326E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073363 -0.000084412 -0.000176620 2 6 0.000038541 0.000060468 -0.000082045 3 6 -0.000277195 0.000205076 0.000151191 4 6 -0.000483476 0.000185076 0.000224187 5 6 -0.000544121 0.000048861 0.000276134 6 6 -0.000229240 -0.000072381 0.000060470 7 1 0.000034026 -0.000008456 -0.000030696 8 1 0.000020710 0.000010496 -0.000018396 9 6 -0.000394517 0.000376568 0.000352251 10 6 -0.000645894 0.000302964 0.000289301 11 1 -0.000066987 -0.000003392 0.000043267 12 1 -0.000018967 -0.000015274 0.000005379 13 16 0.001073758 -0.000615882 -0.000701251 14 8 0.001419147 -0.000323717 -0.000177148 15 8 0.000195345 -0.000194937 -0.000343127 16 1 -0.000043248 0.000039577 0.000030756 17 1 -0.000026335 0.000037046 0.000035782 18 1 -0.000074018 0.000019442 0.000044435 19 1 -0.000050890 0.000032878 0.000016130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419147 RMS 0.000334127 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006621368 at pt 95 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.78303 # 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 -2.538628 -1.191836 -0.256360 2 6 0 -1.476500 -1.387639 0.549179 3 6 0 -0.598972 -0.282163 0.967615 4 6 0 -0.918871 1.071819 0.445869 5 6 0 -2.096196 1.197599 -0.428117 6 6 0 -2.857863 0.137645 -0.761137 7 1 0 -3.188873 -2.011491 -0.560369 8 1 0 -1.223265 -2.378572 0.926364 9 6 0 0.453952 -0.522686 1.773281 10 6 0 -0.165213 2.151748 0.718333 11 1 0 -2.318132 2.198345 -0.800275 12 1 0 -3.724990 0.231509 -1.412358 13 16 0 2.145849 -0.323344 -0.401032 14 8 0 2.063739 1.081518 -0.525256 15 8 0 1.821969 -1.445434 -1.190552 16 1 0 1.093926 0.250762 2.173247 17 1 0 0.693154 -1.505741 2.151774 18 1 0 -0.373079 3.135649 0.321471 19 1 0 0.726996 2.128426 1.329922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870692 2.523996 1.485874 0.000000 5 C 2.436112 2.832417 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347049 7 H 1.089530 2.133661 3.468847 3.958816 3.392594 8 H 2.130108 1.090112 2.187779 3.496960 3.922451 9 C 3.677328 2.444017 1.347442 2.487793 3.782696 10 C 4.214579 3.778273 2.484796 1.344799 2.439967 11 H 3.440608 3.922837 3.497693 2.186290 1.090528 12 H 2.183964 3.394846 3.962338 3.468924 2.134252 13 S 4.766502 3.893205 3.067399 3.472209 4.506545 14 O 5.140255 4.447971 3.343399 3.136740 4.162688 15 O 4.466747 3.729598 3.445554 4.065297 4.787373 16 H 4.602122 3.453845 2.145568 2.776567 4.223798 17 H 4.042532 2.699937 2.137514 3.486051 4.663084 18 H 4.873460 4.661493 3.485680 2.138400 2.699454 19 H 4.919830 4.222282 2.774959 2.146356 3.453628 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442517 2.491734 0.000000 9 C 4.222254 4.575221 2.640955 0.000000 10 C 3.673663 5.301902 4.656882 2.940898 0.000000 11 H 2.130569 4.305632 5.012802 4.659576 2.635032 12 H 1.088490 2.458528 4.305900 5.308547 4.571561 13 S 5.037789 5.597723 4.163757 2.762226 3.566521 14 O 5.016842 6.095726 4.988368 3.232361 2.767695 15 O 4.958968 5.081938 3.824334 3.392232 4.531275 16 H 4.923417 5.561727 3.719877 1.080629 2.704803 17 H 4.878062 4.762524 2.436417 1.080218 4.021042 18 H 4.041560 5.932907 5.612071 4.021834 1.081096 19 H 4.602928 6.003844 4.927414 2.701762 1.081953 11 12 13 14 15 11 H 0.000000 12 H 2.494462 0.000000 13 S 5.142512 5.983093 0.000000 14 O 4.530312 5.917673 1.412731 0.000000 15 O 5.529003 5.799146 1.409726 2.624225 0.000000 16 H 4.927174 6.006570 2.839552 2.985400 3.836961 17 H 5.612725 5.936420 3.166261 3.967228 3.528315 18 H 2.433121 4.761879 4.339544 3.297648 5.300072 19 H 3.716910 5.562245 3.319718 2.514873 4.508240 16 17 18 19 16 H 0.000000 17 H 1.801771 0.000000 18 H 3.728773 5.101898 0.000000 19 H 2.090804 3.726092 1.800454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176933 0.7321424 0.6341858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5468849730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 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) = -0.116812134087E-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061314 -0.000072786 -0.000154980 2 6 0.000047088 0.000057002 -0.000089259 3 6 -0.000246380 0.000188838 0.000121355 4 6 -0.000444264 0.000169979 0.000193940 5 6 -0.000511962 0.000043583 0.000258282 6 6 -0.000228744 -0.000065448 0.000076056 7 1 0.000030830 -0.000006502 -0.000026801 8 1 0.000020907 0.000011001 -0.000019549 9 6 -0.000345794 0.000346778 0.000293283 10 6 -0.000586686 0.000276123 0.000239190 11 1 -0.000062689 -0.000004700 0.000040923 12 1 -0.000020027 -0.000014076 0.000008295 13 16 0.000982680 -0.000573868 -0.000590967 14 8 0.001300106 -0.000312345 -0.000133952 15 8 0.000178770 -0.000161775 -0.000322396 16 1 -0.000039758 0.000036371 0.000027265 17 1 -0.000021740 0.000034010 0.000029008 18 1 -0.000066914 0.000017143 0.000037366 19 1 -0.000046737 0.000030670 0.000012941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300106 RMS 0.000303624 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007140694 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.04876 # 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 -2.537381 -1.193501 -0.259358 2 6 0 -1.475553 -1.386612 0.547139 3 6 0 -0.603675 -0.278242 0.970037 4 6 0 -0.927738 1.075511 0.449728 5 6 0 -2.106591 1.198749 -0.422753 6 6 0 -2.862973 0.136253 -0.759554 7 1 0 -3.182929 -2.015383 -0.567295 8 1 0 -1.218006 -2.377481 0.921590 9 6 0 0.447011 -0.515593 1.779132 10 6 0 -0.177279 2.157260 0.723047 11 1 0 -2.333732 2.199772 -0.790978 12 1 0 -3.730669 0.228169 -1.410322 13 16 0 2.153371 -0.328019 -0.405334 14 8 0 2.083583 1.077232 -0.527099 15 8 0 1.824695 -1.447864 -1.195549 16 1 0 1.085060 0.259672 2.178567 17 1 0 0.688356 -1.497779 2.158361 18 1 0 -0.389528 3.141534 0.329572 19 1 0 0.716752 2.135051 1.331990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870918 2.524210 1.486063 0.000000 5 C 2.436213 2.832488 2.525890 1.471770 0.000000 6 C 1.457549 2.439568 2.875363 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959021 3.392644 8 H 2.130070 1.090122 2.187819 3.497150 3.922532 9 C 3.677173 2.443918 1.347187 2.487743 3.782612 10 C 4.214594 3.778292 2.484852 1.344646 2.440051 11 H 3.440697 3.922904 3.497831 2.186351 1.090518 12 H 2.183987 3.394807 3.962404 3.469033 2.134232 13 S 4.772161 3.898321 3.081464 3.492028 4.525328 14 O 5.155699 4.460041 3.361560 3.165794 4.193235 15 O 4.468654 3.732607 3.457566 4.080472 4.801748 16 H 4.601877 3.453773 2.145163 2.775939 4.223194 17 H 4.042689 2.700166 2.137459 3.486116 4.663169 18 H 4.873668 4.661640 3.485817 2.138354 2.699762 19 H 4.919454 4.221884 2.774621 2.146010 3.453556 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442530 2.491750 0.000000 9 C 4.222064 4.575102 2.640887 0.000000 10 C 3.673626 5.301874 4.656866 2.940952 0.000000 11 H 2.130539 4.305659 5.012881 4.659528 2.635217 12 H 1.088506 2.458503 4.305891 5.308372 4.571568 13 S 5.050220 5.599064 4.162595 2.778262 3.589120 14 O 5.040624 6.107540 4.993419 3.245637 2.800147 15 O 4.967268 5.078689 3.821583 3.408206 4.548168 16 H 4.922880 5.561597 3.720037 1.080597 2.704234 17 H 4.878137 4.762768 2.436738 1.080163 4.021040 18 H 4.041761 5.933064 5.612164 4.021890 1.081049 19 H 4.602627 6.003407 4.926932 2.701595 1.081940 11 12 13 14 15 11 H 0.000000 12 H 2.494441 0.000000 13 S 5.164546 5.995103 0.000000 14 O 4.565348 5.941929 1.412242 0.000000 15 O 5.546300 5.806659 1.409439 2.624873 0.000000 16 H 4.926492 6.006027 2.857133 2.997679 3.853232 17 H 5.612798 5.936512 3.176025 3.973542 3.541535 18 H 2.433613 4.762158 4.363969 3.333393 5.318962 19 H 3.717072 5.562016 3.338995 2.538390 4.522530 16 17 18 19 16 H 0.000000 17 H 1.801781 0.000000 18 H 3.728045 5.101914 0.000000 19 H 2.090309 3.725742 1.800473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137354 0.7278246 0.6306901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1878619908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 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) = -0.118275848560E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050106 -0.000062156 -0.000135604 2 6 0.000053396 0.000053700 -0.000094700 3 6 -0.000218560 0.000173440 0.000095246 4 6 -0.000407649 0.000155807 0.000166802 5 6 -0.000480848 0.000038836 0.000241682 6 6 -0.000226778 -0.000059569 0.000088723 7 1 0.000027780 -0.000004758 -0.000023350 8 1 0.000020777 0.000011620 -0.000020473 9 6 -0.000303217 0.000318848 0.000242727 10 6 -0.000532204 0.000251323 0.000195377 11 1 -0.000058494 -0.000005898 0.000038744 12 1 -0.000020688 -0.000013055 0.000010767 13 16 0.000899577 -0.000532425 -0.000497602 14 8 0.001190243 -0.000300440 -0.000095774 15 8 0.000164268 -0.000133256 -0.000301022 16 1 -0.000036566 0.000033234 0.000023964 17 1 -0.000017887 0.000031281 0.000023298 18 1 -0.000060490 0.000015015 0.000031409 19 1 -0.000042766 0.000028453 0.000009787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190243 RMS 0.000276190 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007783442 at pt 143 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.31449 # 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 -2.536258 -1.195112 -0.262216 2 6 0 -1.474394 -1.385553 0.544790 3 6 0 -0.608253 -0.274276 0.972111 4 6 0 -0.936665 1.079210 0.453365 5 6 0 -2.117303 1.199890 -0.417237 6 6 0 -2.868512 0.134887 -0.757554 7 1 0 -3.177129 -2.019204 -0.573948 8 1 0 -1.212251 -2.376366 0.916214 9 6 0 0.440347 -0.508445 1.784454 10 6 0 -0.189274 2.162773 0.727247 11 1 0 -2.349802 2.201153 -0.781414 12 1 0 -3.737052 0.224862 -1.407493 13 16 0 2.160933 -0.332806 -0.409298 14 8 0 2.103520 1.072786 -0.528497 15 8 0 1.827446 -1.450086 -1.200670 16 1 0 1.076180 0.268687 2.183726 17 1 0 0.684028 -1.489804 2.164182 18 1 0 -0.405885 3.147327 0.336980 19 1 0 0.706547 2.141812 1.333579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472325 0.000000 4 C 2.871114 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471875 0.000000 6 C 1.457618 2.439550 2.875400 2.467813 1.346983 7 H 1.089505 2.133634 3.469034 3.959195 3.392692 8 H 2.130036 1.090131 2.187858 3.497311 3.922604 9 C 3.677030 2.443833 1.346959 2.487692 3.782516 10 C 4.214590 3.778286 2.484896 1.344513 2.440140 11 H 3.440777 3.922960 3.497941 2.186411 1.090508 12 H 2.184008 3.394770 3.962453 3.469131 2.134215 13 S 4.777950 3.903096 3.095175 3.511849 4.544504 14 O 5.171248 4.471782 3.379365 3.194811 4.224202 15 O 4.470751 3.735363 3.469313 4.095544 4.816346 16 H 4.601635 3.453701 2.144792 2.775363 4.222615 17 H 4.042832 2.700386 2.137413 3.486169 4.663221 18 H 4.873838 4.661748 3.485930 2.138312 2.700056 19 H 4.919086 4.221492 2.774318 2.145704 3.453506 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.442541 2.491765 0.000000 9 C 4.221875 4.574996 2.640843 0.000000 10 C 3.673591 5.301823 4.656820 2.941006 0.000000 11 H 2.130513 4.305685 5.012948 4.659457 2.635416 12 H 1.088521 2.458484 4.305882 5.308194 4.571580 13 S 5.063135 5.600531 4.160708 2.793531 3.611526 14 O 5.064901 6.119454 4.997817 3.258248 2.832290 15 O 4.975993 5.075671 3.818239 3.423697 4.564732 16 H 4.922360 5.561461 3.720189 1.080572 2.703750 17 H 4.878186 4.762998 2.437065 1.080111 4.021040 18 H 4.041946 5.933180 5.612212 4.021935 1.081007 19 H 4.602351 6.002971 4.926450 2.701483 1.081930 11 12 13 14 15 11 H 0.000000 12 H 2.494426 0.000000 13 S 5.187113 6.007795 0.000000 14 O 4.601006 5.966899 1.411804 0.000000 15 O 5.563877 5.814796 1.409184 2.625437 0.000000 16 H 4.925834 6.005495 2.874414 3.009677 3.869459 17 H 5.612827 5.936572 3.184760 3.978988 3.554042 18 H 2.434104 4.762421 4.388258 3.368959 5.337447 19 H 3.717256 5.561811 3.358064 2.561577 4.536581 16 17 18 19 16 H 0.000000 17 H 1.801793 0.000000 18 H 3.727406 5.101918 0.000000 19 H 2.089970 3.725459 1.800493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102046 0.7235356 0.6271575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8362466081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 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) = -0.119609251371E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 0.000039929 -0.000052475 -0.000118479 2 6 0.000057543 0.000050594 -0.000098463 3 6 -0.000193711 0.000158891 0.000072712 4 6 -0.000373615 0.000142478 0.000142617 5 6 -0.000451011 0.000034590 0.000226518 6 6 -0.000223417 -0.000054573 0.000098761 7 1 0.000024927 -0.000003195 -0.000020329 8 1 0.000020337 0.000012330 -0.000021158 9 6 -0.000266026 0.000292632 0.000199479 10 6 -0.000481678 0.000228259 0.000156688 11 1 -0.000054442 -0.000007015 0.000036775 12 1 -0.000020962 -0.000012188 0.000012838 13 16 0.000823963 -0.000491940 -0.000418607 14 8 0.001088433 -0.000288094 -0.000062154 15 8 0.000151612 -0.000108581 -0.000279561 16 1 -0.000033642 0.000030187 0.000020888 17 1 -0.000014672 0.000028815 0.000018495 18 1 -0.000054610 0.000013042 0.000026323 19 1 -0.000038958 0.000026244 0.000006656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088433 RMS 0.000251432 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008566038 at pt 143 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.58022 # 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 -2.535270 -1.196667 -0.264936 2 6 0 -1.473038 -1.384464 0.542137 3 6 0 -0.612703 -0.270276 0.973837 4 6 0 -0.945632 1.082907 0.456770 5 6 0 -2.128325 1.201022 -0.411555 6 6 0 -2.874479 0.133549 -0.755135 7 1 0 -3.171494 -2.022947 -0.580333 8 1 0 -1.206029 -2.375223 0.910246 9 6 0 0.433948 -0.501260 1.789261 10 6 0 -0.201159 2.168268 0.730904 11 1 0 -2.366331 2.202488 -0.771563 12 1 0 -3.744135 0.221591 -1.403869 13 16 0 2.168537 -0.337684 -0.412943 14 8 0 2.123511 1.068191 -0.529427 15 8 0 1.830230 -1.452105 -1.205891 16 1 0 1.067306 0.277779 2.188695 17 1 0 0.680139 -1.481830 2.169271 18 1 0 -0.422121 3.153019 0.343694 19 1 0 0.696469 2.148660 1.334587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871283 2.524552 1.486373 0.000000 5 C 2.436393 2.832607 2.526091 1.471972 0.000000 6 C 1.457680 2.439531 2.875421 2.467883 1.346956 7 H 1.089493 2.133624 3.469108 3.959340 3.392737 8 H 2.130007 1.090139 2.187895 3.497444 3.922667 9 C 3.676897 2.443760 1.346755 2.487641 3.782406 10 C 4.214565 3.778255 2.484931 1.344395 2.440235 11 H 3.440852 3.923009 3.498027 2.186470 1.090498 12 H 2.184028 3.394736 3.962484 3.469216 2.134201 13 S 4.783885 3.907556 3.108536 3.531647 4.564059 14 O 5.186885 4.483183 3.396788 3.223731 4.255543 15 O 4.473056 3.737881 3.480784 4.110491 4.831170 16 H 4.601397 3.453629 2.144453 2.774836 4.222054 17 H 4.042962 2.700596 2.137374 3.486211 4.663242 18 H 4.873971 4.661819 3.486022 2.138274 2.700338 19 H 4.918722 4.221102 2.774045 2.145434 3.453476 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.442551 2.491782 0.000000 9 C 4.221685 4.574901 2.640820 0.000000 10 C 3.673559 5.301747 4.656742 2.941065 0.000000 11 H 2.130491 4.305712 5.013005 4.659360 2.635630 12 H 1.088535 2.458471 4.305874 5.308010 4.571595 13 S 5.076531 5.602148 4.158135 2.808070 3.633682 14 O 5.089638 6.131461 5.001560 3.270185 2.864035 15 O 4.985154 5.072911 3.814322 3.438698 4.580919 16 H 4.921850 5.561320 3.720337 1.080552 2.703351 17 H 4.878208 4.763214 2.437402 1.080063 4.021045 18 H 4.042114 5.933254 5.612215 4.021974 1.080967 19 H 4.602096 6.002530 4.925960 2.701429 1.081922 11 12 13 14 15 11 H 0.000000 12 H 2.494415 0.000000 13 S 5.210192 6.021163 0.000000 14 O 4.637234 5.992550 1.411411 0.000000 15 O 5.581739 5.823572 1.408954 2.625931 0.000000 16 H 4.925190 6.004968 2.891370 3.021342 3.885584 17 H 5.612814 5.936596 3.192527 3.983579 3.565854 18 H 2.434596 4.762670 4.412371 3.404276 5.355508 19 H 3.717461 5.561628 3.376796 2.584262 4.550269 16 17 18 19 16 H 0.000000 17 H 1.801805 0.000000 18 H 3.726852 5.101915 0.000000 19 H 2.089788 3.725241 1.800514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071043 0.7192768 0.6235928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4923327066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 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) = -0.120824643232E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 0.000030795 -0.000043668 -0.000103431 2 6 0.000059746 0.000047660 -0.000100770 3 6 -0.000171669 0.000145178 0.000053467 4 6 -0.000342047 0.000129934 0.000121104 5 6 -0.000422543 0.000030793 0.000212822 6 6 -0.000218831 -0.000050295 0.000106536 7 1 0.000022294 -0.000001785 -0.000017707 8 1 0.000019622 0.000013105 -0.000021634 9 6 -0.000233583 0.000268004 0.000162600 10 6 -0.000434511 0.000206698 0.000122169 11 1 -0.000050537 -0.000008083 0.000035041 12 1 -0.000020891 -0.000011453 0.000014574 13 16 0.000755241 -0.000452750 -0.000351720 14 8 0.000993774 -0.000275363 -0.000032633 15 8 0.000140607 -0.000087065 -0.000258419 16 1 -0.000030962 0.000027251 0.000018054 17 1 -0.000012002 0.000026571 0.000014465 18 1 -0.000049170 0.000011211 0.000021924 19 1 -0.000035329 0.000024057 0.000003558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993774 RMS 0.000229011 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009514362 at pt 143 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.84595 # 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 -2.534429 -1.198162 -0.267521 2 6 0 -1.471506 -1.383344 0.539185 3 6 0 -0.617027 -0.266254 0.975216 4 6 0 -0.954623 1.086592 0.459938 5 6 0 -2.139653 1.202143 -0.405693 6 6 0 -2.880874 0.132240 -0.752293 7 1 0 -3.166044 -2.026602 -0.586460 8 1 0 -1.199375 -2.374049 0.903695 9 6 0 0.427800 -0.494057 1.793566 10 6 0 -0.212890 2.173723 0.733978 11 1 0 -2.383312 2.203778 -0.761390 12 1 0 -3.751915 0.218358 -1.399447 13 16 0 2.176186 -0.342636 -0.416284 14 8 0 2.143518 1.063463 -0.529864 15 8 0 1.833059 -1.453919 -1.211195 16 1 0 1.058455 0.286920 2.193452 17 1 0 0.676658 -1.473870 2.173663 18 1 0 -0.438195 3.158598 0.349699 19 1 0 0.686612 2.155545 1.334900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871426 2.524685 1.486498 0.000000 5 C 2.436473 2.832658 2.526161 1.472061 0.000000 6 C 1.457737 2.439514 2.875428 2.467941 1.346934 7 H 1.089482 2.133616 3.469170 3.959458 3.392779 8 H 2.129983 1.090147 2.187931 3.497551 3.922724 9 C 3.676771 2.443700 1.346571 2.487591 3.782281 10 C 4.214517 3.778198 2.484957 1.344291 2.440334 11 H 3.440922 3.923051 3.498089 2.186527 1.090488 12 H 2.184046 3.394703 3.962499 3.469292 2.134190 13 S 4.789985 3.911733 3.121562 3.551397 4.583985 14 O 5.202592 4.494233 3.413800 3.252495 4.287215 15 O 4.475588 3.740182 3.491972 4.125294 4.846229 16 H 4.601160 3.453561 2.144141 2.774352 4.221502 17 H 4.043078 2.700800 2.137342 3.486245 4.663232 18 H 4.874066 4.661853 3.486096 2.138237 2.700610 19 H 4.918355 4.220707 2.773799 2.145197 3.453464 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442560 2.491800 0.000000 9 C 4.221489 4.574815 2.640822 0.000000 10 C 3.673525 5.301642 4.656628 2.941133 0.000000 11 H 2.130474 4.305739 5.013055 4.659235 2.635861 12 H 1.088548 2.458463 4.305868 5.307814 4.571613 13 S 5.090409 5.603938 4.154925 2.821918 3.655523 14 O 5.114799 6.143546 5.004650 3.281446 2.895278 15 O 4.994763 5.070433 3.809864 3.453213 4.596672 16 H 4.921346 5.561176 3.720487 1.080536 2.703037 17 H 4.878201 4.763418 2.437753 1.080018 4.021061 18 H 4.042265 5.933284 5.612173 4.022013 1.080931 19 H 4.601858 6.002078 4.925455 2.701434 1.081917 11 12 13 14 15 11 H 0.000000 12 H 2.494410 0.000000 13 S 5.233770 6.035206 0.000000 14 O 4.673983 6.018847 1.411057 0.000000 15 O 5.599898 5.833000 1.408747 2.626368 0.000000 16 H 4.924551 6.004439 2.907987 3.032628 3.901558 17 H 5.612758 5.936583 3.199392 3.987330 3.577000 18 H 2.435094 4.762905 4.436254 3.439253 5.373108 19 H 3.717687 5.561463 3.395053 2.606255 4.563461 16 17 18 19 16 H 0.000000 17 H 1.801817 0.000000 18 H 3.726382 5.101912 0.000000 19 H 2.089770 3.725088 1.800535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044388 0.7150488 0.6200010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1563868219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 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) = -0.121932807386E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-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 0.000022643 -0.000035631 -0.000090249 2 6 0.000060269 0.000044865 -0.000101880 3 6 -0.000152181 0.000132233 0.000037128 4 6 -0.000312775 0.000118135 0.000101931 5 6 -0.000395450 0.000027417 0.000200543 6 6 -0.000213269 -0.000046629 0.000112454 7 1 0.000019875 -0.000000504 -0.000015435 8 1 0.000018675 0.000013929 -0.000021935 9 6 -0.000205345 0.000244859 0.000131270 10 6 -0.000390293 0.000186459 0.000091079 11 1 -0.000046780 -0.000009129 0.000033544 12 1 -0.000020521 -0.000010833 0.000016043 13 16 0.000692812 -0.000415092 -0.000294941 14 8 0.000905569 -0.000262294 -0.000006760 15 8 0.000131076 -0.000068163 -0.000237926 16 1 -0.000028510 0.000024442 0.000015472 17 1 -0.000009805 0.000024516 0.000011098 18 1 -0.000044095 0.000009512 0.000018071 19 1 -0.000031897 0.000021906 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905569 RMS 0.000208644 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010653506 at pt 143 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.11168 # 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 -2.533748 -1.199596 -0.269975 2 6 0 -1.469818 -1.382194 0.535937 3 6 0 -0.621229 -0.262224 0.976253 4 6 0 -0.963619 1.090255 0.462859 5 6 0 -2.151287 1.203252 -0.399628 6 6 0 -2.887697 0.130964 -0.749021 7 1 0 -3.160797 -2.030161 -0.592343 8 1 0 -1.192325 -2.372840 0.896568 9 6 0 0.421885 -0.486856 1.797387 10 6 0 -0.224413 2.179112 0.736418 11 1 0 -2.400746 2.205028 -0.750853 12 1 0 -3.760395 0.215171 -1.394213 13 16 0 2.183887 -0.347643 -0.419335 14 8 0 2.163498 1.058617 -0.529783 15 8 0 1.835949 -1.455525 -1.216566 16 1 0 1.049636 0.296079 2.197982 17 1 0 0.673545 -1.465942 2.177395 18 1 0 -0.454052 3.164046 0.354961 19 1 0 0.677078 2.162415 1.334391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871544 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 1.089472 2.133609 3.469222 3.959550 3.392818 8 H 2.129962 1.090154 2.187967 3.497633 3.922775 9 C 3.676649 2.443650 1.346405 2.487542 3.782136 10 C 4.214442 3.778112 2.484976 1.344198 2.440439 11 H 3.440987 3.923087 3.498129 2.186584 1.090478 12 H 2.184065 3.394672 3.962497 3.469358 2.134182 13 S 4.796271 3.915661 3.134268 3.571080 4.604280 14 O 5.218347 4.504920 3.430374 3.281037 4.319170 15 O 4.478368 3.742291 3.502876 4.139933 4.861536 16 H 4.600923 3.453497 2.143854 2.773907 4.220953 17 H 4.043178 2.701000 2.137316 3.486270 4.663188 18 H 4.874120 4.661848 3.486155 2.138202 2.700874 19 H 4.917978 4.220301 2.773578 2.144989 3.453470 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442569 2.491820 0.000000 9 C 4.221283 4.574736 2.640849 0.000000 10 C 3.673489 5.301503 4.656476 2.941214 0.000000 11 H 2.130461 4.305766 5.013097 4.659078 2.636109 12 H 1.088561 2.458460 4.305863 5.307600 4.571632 13 S 5.104775 5.605930 4.151124 2.835117 3.676978 14 O 5.140348 6.155695 5.007087 3.292024 2.925901 15 O 5.004835 5.068267 3.804897 3.467248 4.611922 16 H 4.920841 5.561029 3.720645 1.080525 2.702810 17 H 4.878162 4.763609 2.438125 1.079976 4.021089 18 H 4.042399 5.933265 5.612084 4.022056 1.080896 19 H 4.601632 6.001606 4.924925 2.701504 1.081913 11 12 13 14 15 11 H 0.000000 12 H 2.494411 0.000000 13 S 5.257841 6.049929 0.000000 14 O 4.711205 6.045755 1.410738 0.000000 15 O 5.618372 5.843102 1.408560 2.626760 0.000000 16 H 4.923905 6.003899 2.924252 3.043494 3.917339 17 H 5.612657 5.936527 3.205422 3.990259 3.587514 18 H 2.435602 4.763126 4.459845 3.473784 5.390198 19 H 3.717937 5.561313 3.412684 2.627348 4.576008 16 17 18 19 16 H 0.000000 17 H 1.801828 0.000000 18 H 3.725994 5.101913 0.000000 19 H 2.089927 3.725002 1.800556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022143 0.7108519 0.6163865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8286750027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 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) = -0.122943313778E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-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 0.000015351 -0.000028268 -0.000078674 2 6 0.000059400 0.000042164 -0.000102081 3 6 -0.000134975 0.000120004 0.000023300 4 6 -0.000285623 0.000107067 0.000084760 5 6 -0.000369681 0.000024430 0.000189594 6 6 -0.000207009 -0.000043484 0.000116924 7 1 0.000017650 0.000000669 -0.000013468 8 1 0.000017543 0.000014791 -0.000022108 9 6 -0.000180839 0.000223104 0.000104766 10 6 -0.000348722 0.000167394 0.000062839 11 1 -0.000043154 -0.000010177 0.000032271 12 1 -0.000019894 -0.000010317 0.000017313 13 16 0.000636084 -0.000379142 -0.000246575 14 8 0.000823324 -0.000248949 0.000015879 15 8 0.000122867 -0.000051424 -0.000218304 16 1 -0.000026276 0.000021771 0.000013147 17 1 -0.000008013 0.000022624 0.000008299 18 1 -0.000039337 0.000007943 0.000014661 19 1 -0.000028697 0.000019801 -0.000002541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823324 RMS 0.000190105 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012016496 at pt 191 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37741 # 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 -2.533241 -1.200964 -0.272302 2 6 0 -1.467995 -1.381018 0.532395 3 6 0 -0.625311 -0.258199 0.976948 4 6 0 -0.972601 1.093882 0.465522 5 6 0 -2.163226 1.204351 -0.393338 6 6 0 -2.894955 0.129724 -0.745305 7 1 0 -3.155775 -2.033613 -0.597997 8 1 0 -1.184912 -2.371596 0.888863 9 6 0 0.416183 -0.479679 1.800742 10 6 0 -0.235668 2.184407 0.738162 11 1 0 -2.418631 2.206239 -0.739904 12 1 0 -3.769581 0.212037 -1.388146 13 16 0 2.191647 -0.352687 -0.422105 14 8 0 2.183405 1.053669 -0.529155 15 8 0 1.838914 -1.456916 -1.221992 16 1 0 1.040853 0.305225 2.202276 17 1 0 0.670762 -1.458062 2.180503 18 1 0 -0.469629 3.169340 0.359433 19 1 0 0.667976 2.169212 1.332917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.871637 2.524880 1.486704 0.000000 5 C 2.436617 2.832748 2.526245 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468025 1.346898 7 H 1.089463 2.133604 3.469264 3.959614 3.392853 8 H 2.129946 1.090160 2.188004 3.497689 3.922822 9 C 3.676529 2.443613 1.346254 2.487494 3.781969 10 C 4.214334 3.777992 2.484987 1.344115 2.440549 11 H 3.441049 3.923120 3.498147 2.186640 1.090467 12 H 2.184082 3.394643 3.962477 3.469414 2.134177 13 S 4.802768 3.919377 3.146670 3.590669 4.624944 14 O 5.234128 4.515231 3.446481 3.309285 4.351362 15 O 4.481425 3.744233 3.513498 4.154382 4.877103 16 H 4.600684 3.453439 2.143590 2.773497 4.220397 17 H 4.043264 2.701199 2.137293 3.486289 4.663108 18 H 4.874130 4.661804 3.486199 2.138168 2.701132 19 H 4.917581 4.219875 2.773378 2.144808 3.453493 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442579 2.491843 0.000000 9 C 4.221062 4.574663 2.640905 0.000000 10 C 3.673446 5.301324 4.656279 2.941315 0.000000 11 H 2.130453 4.305794 5.013134 4.658885 2.636377 12 H 1.088573 2.458462 4.305861 5.307362 4.571648 13 S 5.119638 5.608152 4.146779 2.847709 3.697962 14 O 5.166250 6.167892 5.008869 3.301916 2.955769 15 O 5.015394 5.066445 3.799457 3.480816 4.626589 16 H 4.920327 5.560879 3.720814 1.080517 2.702676 17 H 4.878088 4.763790 2.438525 1.079936 4.021136 18 H 4.042514 5.933192 5.611942 4.022111 1.080865 19 H 4.601412 6.001103 4.924359 2.701644 1.081913 11 12 13 14 15 11 H 0.000000 12 H 2.494419 0.000000 13 S 5.282401 6.065343 0.000000 14 O 4.748849 6.073241 1.410449 0.000000 15 O 5.637180 5.853907 1.408389 2.627115 0.000000 16 H 4.923241 6.003340 2.940161 3.053900 3.932893 17 H 5.612506 5.936423 3.210687 3.992383 3.597437 18 H 2.436127 4.763335 4.483065 3.507740 5.406711 19 H 3.718212 5.561171 3.429526 2.647314 4.587751 16 17 18 19 16 H 0.000000 17 H 1.801839 0.000000 18 H 3.725692 5.101925 0.000000 19 H 2.090279 3.724986 1.800576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004402 0.7066859 0.6127544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5094959964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 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) = -0.123864804282E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-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 0.000008792 -0.000021489 -0.000068461 2 6 0.000057396 0.000039523 -0.000101643 3 6 -0.000119789 0.000108443 0.000011630 4 6 -0.000260410 0.000096750 0.000069286 5 6 -0.000345176 0.000021819 0.000179887 6 6 -0.000200326 -0.000040813 0.000120299 7 1 0.000015604 0.000001741 -0.000011768 8 1 0.000016261 0.000015687 -0.000022198 9 6 -0.000159643 0.000202673 0.000082426 10 6 -0.000309600 0.000149355 0.000036976 11 1 -0.000039648 -0.000011243 0.000031214 12 1 -0.000019049 -0.000009895 0.000018453 13 16 0.000584512 -0.000345061 -0.000205221 14 8 0.000746688 -0.000235376 0.000035676 15 8 0.000115855 -0.000036476 -0.000199689 16 1 -0.000024246 0.000019240 0.000011066 17 1 -0.000006576 0.000020870 0.000005993 18 1 -0.000034864 0.000006500 0.000011617 19 1 -0.000025783 0.000017751 -0.000005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746688 RMS 0.000173221 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013637167 at pt 191 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.64314 # 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 -2.532927 -1.202265 -0.274502 2 6 0 -1.466058 -1.379820 0.528555 3 6 0 -0.629279 -0.254195 0.977302 4 6 0 -0.981544 1.097458 0.467911 5 6 0 -2.175469 1.205439 -0.386795 6 6 0 -2.902657 0.128525 -0.741125 7 1 0 -3.151003 -2.036948 -0.603431 8 1 0 -1.177171 -2.370319 0.880573 9 6 0 0.410673 -0.472550 1.803648 10 6 0 -0.246584 2.189575 0.739135 11 1 0 -2.436966 2.207416 -0.728492 12 1 0 -3.779490 0.208967 -1.381209 13 16 0 2.199471 -0.357749 -0.424600 14 8 0 2.203187 1.048641 -0.527948 15 8 0 1.841975 -1.458080 -1.227462 16 1 0 1.032108 0.314324 2.206329 17 1 0 0.668262 -1.450252 2.183025 18 1 0 -0.484848 3.174456 0.363046 19 1 0 0.659423 2.175877 1.330325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871705 2.524944 1.486787 0.000000 5 C 2.436683 2.832789 2.526261 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 1.089454 2.133600 3.469297 3.959650 3.392885 8 H 2.129935 1.090165 2.188041 3.497719 3.922864 9 C 3.676408 2.443588 1.346116 2.487447 3.781775 10 C 4.214190 3.777835 2.484992 1.344041 2.440664 11 H 3.441110 3.923148 3.498142 2.186696 1.090456 12 H 2.184101 3.394615 3.962439 3.469461 2.134173 13 S 4.809504 3.922912 3.158778 3.610134 4.645976 14 O 5.249912 4.525149 3.462083 3.337159 4.383736 15 O 4.484790 3.746039 3.523836 4.168612 4.892945 16 H 4.600439 3.453387 2.143345 2.773120 4.219826 17 H 4.043334 2.701398 2.137272 3.486303 4.662990 18 H 4.874092 4.661716 3.486232 2.138135 2.701387 19 H 4.917155 4.219418 2.773198 2.144649 3.453530 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442590 2.491870 0.000000 9 C 4.220820 4.574594 2.640993 0.000000 10 C 3.673393 5.301097 4.656031 2.941442 0.000000 11 H 2.130449 4.305823 5.013166 4.658648 2.636669 12 H 1.088584 2.458469 4.305861 5.307094 4.571661 13 S 5.135013 5.610638 4.141935 2.859733 3.718377 14 O 5.192465 6.180121 5.009993 3.311113 2.984729 15 O 5.026467 5.065010 3.793578 3.493927 4.640579 16 H 4.919795 5.560724 3.721001 1.080511 2.702643 17 H 4.877976 4.763962 2.438960 1.079898 4.021206 18 H 4.042609 5.933059 5.611744 4.022182 1.080835 19 H 4.601192 6.000555 4.923744 2.701866 1.081916 11 12 13 14 15 11 H 0.000000 12 H 2.494434 0.000000 13 S 5.307445 6.081467 0.000000 14 O 4.786857 6.101272 1.410187 0.000000 15 O 5.656339 5.865454 1.408233 2.627440 0.000000 16 H 4.922545 6.002750 2.955707 3.063807 3.948192 17 H 5.612300 5.936267 3.215257 3.993725 3.606812 18 H 2.436676 4.763529 4.505822 3.540973 5.422565 19 H 3.718515 5.561034 3.445399 2.665904 4.598516 16 17 18 19 16 H 0.000000 17 H 1.801848 0.000000 18 H 3.725480 5.101951 0.000000 19 H 2.090851 3.725049 1.800595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991291 0.7025511 0.6091098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1992183619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 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) = -0.124705239795E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-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 0.000002849 -0.000015213 -0.000059382 2 6 0.000054476 0.000036902 -0.000100812 3 6 -0.000106365 0.000097502 0.000001765 4 6 -0.000236992 0.000087249 0.000055238 5 6 -0.000321868 0.000019589 0.000171359 6 6 -0.000193456 -0.000038588 0.000122885 7 1 0.000013703 0.000002723 -0.000010289 8 1 0.000014863 0.000016620 -0.000022242 9 6 -0.000141393 0.000183512 0.000063684 10 6 -0.000272822 0.000132208 0.000013149 11 1 -0.000036238 -0.000012338 0.000030360 12 1 -0.000018010 -0.000009568 0.000019526 13 16 0.000537606 -0.000312957 -0.000169705 14 8 0.000675428 -0.000221635 0.000052977 15 8 0.000109933 -0.000023030 -0.000182175 16 1 -0.000022415 0.000016858 0.000009223 17 1 -0.000005436 0.000019233 0.000004106 18 1 -0.000030650 0.000005178 0.000008872 19 1 -0.000023212 0.000015754 -0.000008538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675428 RMS 0.000157861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015565840 at pt 191 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.90886 # 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 -2.532827 -1.203492 -0.276574 2 6 0 -1.464029 -1.378606 0.524413 3 6 0 -0.633134 -0.250232 0.977311 4 6 0 -0.990421 1.100967 0.470005 5 6 0 -2.188015 1.206515 -0.379973 6 6 0 -2.910815 0.127375 -0.736455 7 1 0 -3.146515 -2.040152 -0.608653 8 1 0 -1.169134 -2.369014 0.871683 9 6 0 0.405333 -0.465499 1.806124 10 6 0 -0.257083 2.194579 0.739252 11 1 0 -2.455746 2.208561 -0.716563 12 1 0 -3.790143 0.205979 -1.373354 13 16 0 2.207365 -0.362807 -0.426823 14 8 0 2.222786 1.043556 -0.526127 15 8 0 1.845151 -1.459002 -1.232968 16 1 0 1.023399 0.323336 2.210142 17 1 0 0.665998 -1.442540 2.185001 18 1 0 -0.499616 3.179360 0.365721 19 1 0 0.651546 2.182345 1.326449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472661 0.000000 4 C 2.871747 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468064 1.346871 7 H 1.089445 2.133597 3.469320 3.959656 3.392914 8 H 2.129929 1.090169 2.188080 3.497722 3.922904 9 C 3.676282 2.443576 1.345989 2.487401 3.781549 10 C 4.214000 3.777635 2.484992 1.343973 2.440785 11 H 3.441169 3.923174 3.498112 2.186753 1.090445 12 H 2.184119 3.394588 3.962380 3.469498 2.134172 13 S 4.816508 3.926300 3.170599 3.629431 4.667369 14 O 5.265678 4.534657 3.477139 3.364562 4.416230 15 O 4.488504 3.747736 3.533886 4.182586 4.909074 16 H 4.600185 3.453344 2.143118 2.772771 4.219228 17 H 4.043386 2.701602 2.137254 3.486310 4.662829 18 H 4.874001 4.661580 3.486255 2.138102 2.701642 19 H 4.916687 4.218921 2.773037 2.144512 3.453582 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491903 0.000000 9 C 4.220551 4.574528 2.641116 0.000000 10 C 3.673327 5.300812 4.655723 2.941603 0.000000 11 H 2.130451 4.305854 5.013193 4.658361 2.636989 12 H 1.088594 2.458481 4.305865 5.306786 4.571667 13 S 5.150914 5.613428 4.136633 2.871222 3.738109 14 O 5.218955 6.192371 5.010452 3.319606 3.012606 15 O 5.038088 5.064013 3.787294 3.506594 4.653783 16 H 4.919235 5.560563 3.721212 1.080507 2.702722 17 H 4.877820 4.764126 2.439440 1.079862 4.021306 18 H 4.042683 5.932857 5.611481 4.022275 1.080806 19 H 4.600966 5.999948 4.923064 2.702182 1.081923 11 12 13 14 15 11 H 0.000000 12 H 2.494459 0.000000 13 S 5.332963 6.098323 0.000000 14 O 4.825160 6.129816 1.409949 0.000000 15 O 5.675863 5.877790 1.408088 2.627742 0.000000 16 H 4.921802 6.002116 2.970884 3.073177 3.963207 17 H 5.612032 5.936050 3.219201 3.994306 3.615685 18 H 2.437260 4.763711 4.528005 3.573308 5.437660 19 H 3.718851 5.560896 3.460107 2.682849 4.608115 16 17 18 19 16 H 0.000000 17 H 1.801856 0.000000 18 H 3.725365 5.101999 0.000000 19 H 2.091675 3.725199 1.800614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982981 0.6984487 0.6054588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8983163813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 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) = -0.125472102849E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-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 -0.000002569 -0.000009385 -0.000051245 2 6 0.000050811 0.000034299 -0.000099781 3 6 -0.000094509 0.000087166 -0.000006584 4 6 -0.000215233 0.000078657 0.000042407 5 6 -0.000299667 0.000017737 0.000163944 6 6 -0.000186630 -0.000036792 0.000124952 7 1 0.000011929 0.000003612 -0.000009008 8 1 0.000013372 0.000017593 -0.000022281 9 6 -0.000125745 0.000165576 0.000048020 10 6 -0.000238332 0.000115799 -0.000008946 11 1 -0.000032915 -0.000013467 0.000029705 12 1 -0.000016791 -0.000009327 0.000020586 13 16 0.000494977 -0.000282910 -0.000139056 14 8 0.000609370 -0.000207786 0.000068099 15 8 0.000104992 -0.000010872 -0.000165826 16 1 -0.000020768 0.000014626 0.000007595 17 1 -0.000004552 0.000017693 0.000002580 18 1 -0.000026686 0.000003976 0.000006380 19 1 -0.000021054 0.000013804 -0.000011541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609370 RMS 0.000143932 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017863772 at pt 287 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.17457 # 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 -2.532969 -1.204641 -0.278512 2 6 0 -1.461932 -1.377384 0.519960 3 6 0 -0.636878 -0.246334 0.976968 4 6 0 -0.999196 1.104388 0.471777 5 6 0 -2.200854 1.207579 -0.372846 6 6 0 -2.919444 0.126283 -0.731263 7 1 0 -3.142352 -2.043209 -0.613663 8 1 0 -1.160838 -2.367691 0.862174 9 6 0 0.400141 -0.458560 1.808186 10 6 0 -0.267075 2.199377 0.738413 11 1 0 -2.474956 2.209680 -0.704064 12 1 0 -3.801566 0.203091 -1.364521 13 16 0 2.215331 -0.367838 -0.428770 14 8 0 2.242138 1.038443 -0.523656 15 8 0 1.848464 -1.459663 -1.238498 16 1 0 1.014722 0.332215 2.213716 17 1 0 0.663919 -1.434958 2.186465 18 1 0 -0.513827 3.184017 0.367359 19 1 0 0.644477 2.188543 1.321111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871760 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875240 2.468065 1.346861 7 H 1.089436 2.133597 3.469333 3.959629 3.392938 8 H 2.129928 1.090172 2.188120 3.497695 3.922940 9 C 3.676150 2.443579 1.345871 2.487355 3.781282 10 C 4.213757 3.777383 2.484987 1.343911 2.440914 11 H 3.441227 3.923197 3.498057 2.186811 1.090433 12 H 2.184139 3.394563 3.962299 3.469526 2.134173 13 S 4.823812 3.929572 3.182131 3.648508 4.689110 14 O 5.281398 4.543731 3.491598 3.391383 4.448767 15 O 4.492612 3.749356 3.543640 4.196256 4.925496 16 H 4.599917 3.453311 2.142905 2.772447 4.218589 17 H 4.043421 2.701814 2.137237 3.486313 4.662617 18 H 4.873849 4.661391 3.486269 2.138070 2.701901 19 H 4.916163 4.218370 2.772892 2.144393 3.453650 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442621 2.491943 0.000000 9 C 4.220247 4.574464 2.641282 0.000000 10 C 3.673245 5.300459 4.655345 2.941806 0.000000 11 H 2.130458 4.305886 5.013215 4.658013 2.637344 12 H 1.088603 2.458498 4.305872 5.306429 4.571665 13 S 5.167356 5.616567 4.130916 2.882207 3.757027 14 O 5.245671 6.204628 5.010241 3.327380 3.039200 15 O 5.050292 5.063516 3.780640 3.518825 4.666076 16 H 4.918635 5.560393 3.721454 1.080505 2.702927 17 H 4.877612 4.764283 2.439975 1.079827 4.021442 18 H 4.042734 5.932574 5.611143 4.022398 1.080779 19 H 4.600727 5.999263 4.922302 2.702610 1.081935 11 12 13 14 15 11 H 0.000000 12 H 2.494494 0.000000 13 S 5.358934 6.115933 0.000000 14 O 4.863674 6.158833 1.409733 0.000000 15 O 5.695758 5.890965 1.407954 2.628025 0.000000 16 H 4.920992 6.001424 2.985677 3.081965 3.977906 17 H 5.611691 5.935762 3.222588 3.994151 3.624104 18 H 2.437890 4.763881 4.549483 3.604544 5.451877 19 H 3.719227 5.560751 3.473435 2.697854 4.616340 16 17 18 19 16 H 0.000000 17 H 1.801861 0.000000 18 H 3.725355 5.102074 0.000000 19 H 2.092792 3.725449 1.800634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979678 0.6943813 0.6018090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6074087086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 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) = -0.126172554330E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 -0.000007532 -0.000003944 -0.000043868 2 6 0.000046524 0.000031678 -0.000098751 3 6 -0.000084016 0.000077429 -0.000013660 4 6 -0.000195018 0.000071111 0.000030618 5 6 -0.000278519 0.000016299 0.000157632 6 6 -0.000180009 -0.000035419 0.000126689 7 1 0.000010258 0.000004407 -0.000007888 8 1 0.000011802 0.000018607 -0.000022335 9 6 -0.000112398 0.000148834 0.000034969 10 6 -0.000206128 0.000099956 -0.000029545 11 1 -0.000029659 -0.000014629 0.000029235 12 1 -0.000015389 -0.000009181 0.000021687 13 16 0.000456269 -0.000254986 -0.000112511 14 8 0.000548381 -0.000193928 0.000081339 15 8 0.000100961 0.000000208 -0.000150648 16 1 -0.000019296 0.000012548 0.000006164 17 1 -0.000003882 0.000016234 0.000001361 18 1 -0.000022964 0.000002890 0.000004100 19 1 -0.000019386 0.000011885 -0.000014585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548381 RMS 0.000131367 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020611376 at pt 287 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.44027 # 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 -2.533382 -1.205705 -0.280308 2 6 0 -1.459793 -1.376166 0.515189 3 6 0 -0.640508 -0.242527 0.976266 4 6 0 -1.007827 1.107695 0.473196 5 6 0 -2.213971 1.208629 -0.365388 6 6 0 -2.928555 0.125260 -0.725514 7 1 0 -3.138566 -2.046098 -0.618453 8 1 0 -1.152326 -2.366360 0.852026 9 6 0 0.395075 -0.451774 1.809847 10 6 0 -0.276460 2.203920 0.736513 11 1 0 -2.494567 2.210774 -0.690944 12 1 0 -3.813784 0.200327 -1.354646 13 16 0 2.223365 -0.372814 -0.430435 14 8 0 2.261164 1.033336 -0.520495 15 8 0 1.851936 -1.460041 -1.244043 16 1 0 1.006076 0.340910 2.217053 17 1 0 0.661974 -1.427546 2.187456 18 1 0 -0.527358 3.188382 0.367849 19 1 0 0.638358 2.194391 1.314126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467724 1.472737 0.000000 4 C 2.871743 2.524995 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468053 1.346852 7 H 1.089427 2.133597 3.469336 3.959566 3.392958 8 H 2.129934 1.090174 2.188163 3.497635 3.922975 9 C 3.676006 2.443598 1.345761 2.487311 3.780966 10 C 4.213451 3.777072 2.484978 1.343853 2.441053 11 H 3.441286 3.923219 3.497972 2.186870 1.090420 12 H 2.184160 3.394538 3.962191 3.469542 2.134176 13 S 4.831448 3.932756 3.193360 3.667295 4.711171 14 O 5.297043 4.552346 3.505399 3.417491 4.481251 15 O 4.497164 3.750930 3.553082 4.209563 4.942208 16 H 4.599630 3.453288 2.142706 2.772147 4.217895 17 H 4.043436 2.702038 2.137220 3.486312 4.662348 18 H 4.873627 4.661141 3.486275 2.138038 2.702170 19 H 4.915568 4.217749 2.772763 2.144293 3.453733 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442643 2.491993 0.000000 9 C 4.219898 4.574399 2.641497 0.000000 10 C 3.673140 5.300023 4.654884 2.942060 0.000000 11 H 2.130471 4.305920 5.013234 4.657590 2.637742 12 H 1.088611 2.458521 4.305885 5.306011 4.571652 13 S 5.184344 5.620101 4.124829 2.892704 3.774976 14 O 5.272553 6.216880 5.009357 3.334416 3.064289 15 O 5.063115 5.063589 3.773659 3.530621 4.677315 16 H 4.917980 5.560212 3.721735 1.080503 2.703276 17 H 4.877346 4.764435 2.440580 1.079793 4.021621 18 H 4.042760 5.932199 5.610719 4.022559 1.080753 19 H 4.600468 5.998480 4.921436 2.703168 1.081952 11 12 13 14 15 11 H 0.000000 12 H 2.494540 0.000000 13 S 5.385320 6.134315 0.000000 14 O 4.902284 6.188272 1.409538 0.000000 15 O 5.716020 5.905035 1.407829 2.628292 0.000000 16 H 4.920095 6.000654 3.000064 3.090124 3.992254 17 H 5.611266 5.935391 3.225484 3.993287 3.632114 18 H 2.438580 4.764038 4.570103 3.634450 5.465077 19 H 3.719650 5.560594 3.485151 2.710605 4.622972 16 17 18 19 16 H 0.000000 17 H 1.801865 0.000000 18 H 3.725462 5.102183 0.000000 19 H 2.094250 3.725813 1.800654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981622 0.6903537 0.5981699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3272875218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 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) = -0.126813545840E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 -0.000012071 0.000001126 -0.000037104 2 6 0.000041680 0.000029049 -0.000097843 3 6 -0.000074723 0.000068307 -0.000019683 4 6 -0.000176236 0.000064777 0.000019728 5 6 -0.000258341 0.000015284 0.000152404 6 6 -0.000173744 -0.000034439 0.000128265 7 1 0.000008676 0.000005099 -0.000006916 8 1 0.000010171 0.000019654 -0.000022425 9 6 -0.000101071 0.000133255 0.000024115 10 6 -0.000176249 0.000084484 -0.000048847 11 1 -0.000026452 -0.000015813 0.000028940 12 1 -0.000013795 -0.000009123 0.000022868 13 16 0.000421224 -0.000229200 -0.000089433 14 8 0.000492324 -0.000180164 0.000092980 15 8 0.000097752 0.000010344 -0.000136656 16 1 -0.000017985 0.000010628 0.000004907 17 1 -0.000003385 0.000014839 0.000000403 18 1 -0.000019487 0.000001916 0.000002003 19 1 -0.000018291 0.000009976 -0.000017706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492324 RMS 0.000120122 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023900931 at pt 287 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.70597 # 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 -2.534101 -1.206675 -0.281949 2 6 0 -1.457639 -1.374963 0.510096 3 6 0 -0.644022 -0.238844 0.975195 4 6 0 -1.016263 1.110863 0.474228 5 6 0 -2.227335 1.209665 -0.357580 6 6 0 -2.938155 0.124319 -0.719173 7 1 0 -3.135215 -2.048797 -0.623012 8 1 0 -1.143645 -2.365035 0.841221 9 6 0 0.390119 -0.445189 1.811121 10 6 0 -0.285129 2.208154 0.733440 11 1 0 -2.514530 2.211847 -0.677164 12 1 0 -3.826815 0.197715 -1.343661 13 16 0 2.231459 -0.377701 -0.431808 14 8 0 2.279773 1.028276 -0.516607 15 8 0 1.855587 -1.460109 -1.249588 16 1 0 0.997465 0.349361 2.220153 17 1 0 0.660111 -1.420353 2.188007 18 1 0 -0.540073 3.192407 0.367074 19 1 0 0.633329 2.199800 1.305310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468024 1.346844 7 H 1.089417 2.133599 3.469328 3.959462 3.392974 8 H 2.129947 1.090174 2.188209 3.497539 3.923007 9 C 3.675849 2.443635 1.345658 2.487266 3.780591 10 C 4.213069 3.776691 2.484965 1.343799 2.441203 11 H 3.441347 3.923240 3.497854 2.186932 1.090405 12 H 2.184183 3.394514 3.962052 3.469548 2.134182 13 S 4.839443 3.935881 3.204267 3.685705 4.733507 14 O 5.312574 4.560474 3.518471 3.442735 4.513559 15 O 4.502212 3.752493 3.562189 4.222436 4.959196 16 H 4.599317 3.453277 2.142518 2.771866 4.217128 17 H 4.043430 2.702279 2.137203 3.486305 4.662011 18 H 4.873326 4.660821 3.486274 2.138005 2.702452 19 H 4.914883 4.217042 2.772650 2.144210 3.453835 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442670 2.492054 0.000000 9 C 4.219494 4.574335 2.641770 0.000000 10 C 3.673010 5.299489 4.654324 2.942377 0.000000 11 H 2.130492 4.305957 5.013249 4.657079 2.638191 12 H 1.088618 2.458549 4.305903 5.305517 4.571626 13 S 5.201876 5.624082 4.118425 2.902726 3.791789 14 O 5.299523 6.229108 5.007799 3.340689 3.087629 15 O 5.076585 5.064311 3.766400 3.541976 4.687347 16 H 4.917254 5.560017 3.722063 1.080503 2.703789 17 H 4.877010 4.764585 2.441269 1.079761 4.021853 18 H 4.042759 5.931716 5.610194 4.022764 1.080729 19 H 4.600180 5.997576 4.920441 2.703879 1.081975 11 12 13 14 15 11 H 0.000000 12 H 2.494602 0.000000 13 S 5.412058 6.153476 0.000000 14 O 4.940846 6.218059 1.409360 0.000000 15 O 5.736624 5.920044 1.407711 2.628546 0.000000 16 H 4.919086 5.999787 3.014011 3.097595 4.006203 17 H 5.610742 5.934924 3.227954 3.991745 3.639753 18 H 2.439347 4.764186 4.589692 3.662770 5.477106 19 H 3.720130 5.560421 3.495012 2.720777 4.627781 16 17 18 19 16 H 0.000000 17 H 1.801868 0.000000 18 H 3.725700 5.102332 0.000000 19 H 2.096105 3.726308 1.800675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989064 0.6863730 0.5945534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0589391964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 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) = -0.127401890253E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 -0.000016238 0.000005843 -0.000030808 2 6 0.000036372 0.000026427 -0.000097162 3 6 -0.000066527 0.000059802 -0.000024839 4 6 -0.000158744 0.000059836 0.000009658 5 6 -0.000239069 0.000014700 0.000148248 6 6 -0.000167912 -0.000033807 0.000129770 7 1 0.000007170 0.000005678 -0.000006066 8 1 0.000008489 0.000020718 -0.000022558 9 6 -0.000091482 0.000118816 0.000015087 10 6 -0.000148782 0.000069163 -0.000067028 11 1 -0.000023303 -0.000016992 0.000028812 12 1 -0.000012002 -0.000009144 0.000024158 13 16 0.000389644 -0.000205587 -0.000069269 14 8 0.000441043 -0.000166545 0.000103285 15 8 0.000095284 0.000019624 -0.000123875 16 1 -0.000016810 0.000008875 0.000003801 17 1 -0.000003034 0.000013496 -0.000000335 18 1 -0.000016260 0.000001042 0.000000054 19 1 -0.000017838 0.000008054 -0.000020933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441043 RMS 0.000110162 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027828230 at pt 287 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97164 # 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 -2.535159 -1.207544 -0.283419 2 6 0 -1.455506 -1.373791 0.504681 3 6 0 -0.647412 -0.235321 0.973747 4 6 0 -1.024448 1.113861 0.474835 5 6 0 -2.240905 1.210685 -0.349409 6 6 0 -2.948242 0.123475 -0.712209 7 1 0 -3.132363 -2.051279 -0.627319 8 1 0 -1.134860 -2.363734 0.829754 9 6 0 0.385259 -0.438858 1.812017 10 6 0 -0.292970 2.212020 0.729088 11 1 0 -2.534773 2.212903 -0.662697 12 1 0 -3.840662 0.195288 -1.331507 13 16 0 2.239597 -0.382465 -0.432879 14 8 0 2.297859 1.023308 -0.511960 15 8 0 1.859436 -1.459844 -1.255115 16 1 0 0.988901 0.357498 2.223013 17 1 0 0.658277 -1.413434 2.188153 18 1 0 -0.551826 3.196040 0.364914 19 1 0 0.629527 2.204676 1.294492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871605 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472590 0.000000 6 C 1.458119 2.439444 2.874891 2.467979 1.346838 7 H 1.089408 2.133603 3.469308 3.959313 3.392984 8 H 2.129968 1.090171 2.188259 3.497403 3.923039 9 C 3.675672 2.443694 1.345560 2.487221 3.780145 10 C 4.212600 3.776227 2.484948 1.343748 2.441369 11 H 3.441411 3.923259 3.497697 2.186997 1.090389 12 H 2.184208 3.394490 3.961877 3.469540 2.134190 13 S 4.847823 3.938976 3.214820 3.703636 4.756048 14 O 5.327944 4.568084 3.530735 3.466942 4.545538 15 O 4.507806 3.754082 3.570934 4.234793 4.976427 16 H 4.598973 3.453281 2.142339 2.771603 4.216270 17 H 4.043401 2.702541 2.137184 3.486294 4.661597 18 H 4.872935 4.660421 3.486266 2.137972 2.702754 19 H 4.914090 4.216229 2.772550 2.144142 3.453956 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442704 2.492129 0.000000 9 C 4.219023 4.574267 2.642110 0.000000 10 C 3.672850 5.298841 4.653648 2.942769 0.000000 11 H 2.130521 4.305998 5.013260 4.656461 2.638702 12 H 1.088624 2.458583 4.305927 5.304931 4.571584 13 S 5.219930 5.628561 4.111767 2.912268 3.807285 14 O 5.326478 6.241290 5.005578 3.346168 3.108960 15 O 5.090718 5.065766 3.758923 3.552873 4.696009 16 H 4.916440 5.559803 3.722450 1.080502 2.704488 17 H 4.876594 4.764733 2.442060 1.079729 4.022146 18 H 4.042729 5.931109 5.609553 4.023024 1.080705 19 H 4.599856 5.996526 4.919289 2.704768 1.082005 11 12 13 14 15 11 H 0.000000 12 H 2.494679 0.000000 13 S 5.439059 6.173401 0.000000 14 O 4.979176 6.248097 1.409201 0.000000 15 O 5.757526 5.936027 1.407600 2.628790 0.000000 16 H 4.917939 5.998800 3.027465 3.104312 4.019694 17 H 5.610101 5.934345 3.230059 3.989556 3.647058 18 H 2.440209 4.764326 4.608060 3.689225 5.487799 19 H 3.720678 5.560225 3.502775 2.728045 4.630537 16 17 18 19 16 H 0.000000 17 H 1.801868 0.000000 18 H 3.726082 5.102529 0.000000 19 H 2.098420 3.726953 1.800698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002253 0.6824498 0.5909745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8035405738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 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) = -0.127944290192E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 -0.000020034 0.000010199 -0.000024874 2 6 0.000030630 0.000023819 -0.000096778 3 6 -0.000059292 0.000051957 -0.000029281 4 6 -0.000142420 0.000056470 0.000000343 5 6 -0.000220642 0.000014542 0.000145124 6 6 -0.000162599 -0.000033447 0.000131310 7 1 0.000005731 0.000006128 -0.000005318 8 1 0.000006774 0.000021760 -0.000022729 9 6 -0.000083386 0.000105489 0.000007537 10 6 -0.000123823 0.000053778 -0.000084233 11 1 -0.000020206 -0.000018129 0.000028824 12 1 -0.000010007 -0.000009227 0.000025577 13 16 0.000361354 -0.000184124 -0.000051598 14 8 0.000394347 -0.000153188 0.000112514 15 8 0.000093493 0.000028140 -0.000112292 16 1 -0.000015753 0.000007296 0.000002826 17 1 -0.000002791 0.000012194 -0.000000896 18 1 -0.000013287 0.000000256 -0.000001770 19 1 -0.000018087 0.000006087 -0.000024287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394347 RMS 0.000101464 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032485212 at pt 287 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.23731 # 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 -2.536589 -1.208301 -0.284697 2 6 0 -1.453429 -1.372666 0.498953 3 6 0 -0.650669 -0.231997 0.971915 4 6 0 -1.032316 1.116657 0.474982 5 6 0 -2.254619 1.211688 -0.340876 6 6 0 -2.958796 0.122743 -0.704599 7 1 0 -3.130081 -2.053517 -0.631345 8 1 0 -1.126043 -2.362474 0.817637 9 6 0 0.380489 -0.432842 1.812543 10 6 0 -0.299874 2.215457 0.723360 11 1 0 -2.555194 2.213946 -0.647538 12 1 0 -3.855307 0.193078 -1.318141 13 16 0 2.247756 -0.387066 -0.433636 14 8 0 2.315303 1.018483 -0.506531 15 8 0 1.863498 -1.459221 -1.260603 16 1 0 0.980406 0.365250 2.225620 17 1 0 0.656428 -1.406852 2.187925 18 1 0 -0.562473 3.199225 0.361263 19 1 0 0.627071 2.208921 1.281527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874716 2.467914 1.346834 7 H 1.089397 2.133610 3.469274 3.959113 3.392988 8 H 2.129999 1.090166 2.188313 3.497220 3.923069 9 C 3.675472 2.443777 1.345466 2.487174 3.779614 10 C 4.212029 3.775668 2.484928 1.343698 2.441552 11 H 3.441479 3.923278 3.497497 2.187065 1.090371 12 H 2.184236 3.394466 3.961660 3.469519 2.134202 13 S 4.856601 3.942068 3.224978 3.720974 4.778702 14 O 5.343093 4.575143 3.542103 3.489923 4.577003 15 O 4.513992 3.755734 3.579281 4.246545 4.993850 16 H 4.598588 3.453301 2.142168 2.771353 4.215299 17 H 4.043346 2.702831 2.137163 3.486277 4.661092 18 H 4.872442 4.659930 3.486253 2.137937 2.703084 19 H 4.913167 4.215290 2.772464 2.144090 3.454099 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442745 2.492222 0.000000 9 C 4.218472 4.574197 2.642528 0.000000 10 C 3.672653 5.298059 4.652837 2.943246 0.000000 11 H 2.130559 4.306042 5.013266 4.655719 2.639286 12 H 1.088629 2.458624 4.305958 5.304236 4.571525 13 S 5.238465 5.633585 4.104929 2.921319 3.821281 14 O 5.353289 6.253397 5.002715 3.350814 3.128024 15 O 5.105514 5.068035 3.751307 3.563285 4.703142 16 H 4.915517 5.559567 3.722905 1.080502 2.705396 17 H 4.876085 4.764883 2.442971 1.079699 4.022509 18 H 4.042668 5.930361 5.608778 4.023345 1.080682 19 H 4.599486 5.995302 4.917952 2.705862 1.082044 11 12 13 14 15 11 H 0.000000 12 H 2.494777 0.000000 13 S 5.466201 6.194053 0.000000 14 O 5.017047 6.278251 1.409058 0.000000 15 O 5.778655 5.952993 1.407496 2.629025 0.000000 16 H 4.916623 5.997667 3.040361 3.110195 4.032654 17 H 5.609327 5.933635 3.231853 3.986754 3.654054 18 H 2.441186 4.764459 4.625013 3.713530 5.496991 19 H 3.721307 5.560001 3.508213 2.732110 4.631031 16 17 18 19 16 H 0.000000 17 H 1.801867 0.000000 18 H 3.726623 5.102780 0.000000 19 H 2.101257 3.727765 1.800723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021392 0.6785976 0.5874508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5624186227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 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) = -0.128447322529E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 -0.000023485 0.000014146 -0.000019175 2 6 0.000024499 0.000021250 -0.000096723 3 6 -0.000052923 0.000044808 -0.000033163 4 6 -0.000127107 0.000054790 -0.000008284 5 6 -0.000203016 0.000014782 0.000142981 6 6 -0.000157843 -0.000033226 0.000132920 7 1 0.000004358 0.000006439 -0.000004655 8 1 0.000005048 0.000022724 -0.000022922 9 6 -0.000076528 0.000093234 0.000001159 10 6 -0.000101470 0.000038151 -0.000100565 11 1 -0.000017184 -0.000019167 0.000028941 12 1 -0.000007815 -0.000009347 0.000027120 13 16 0.000336215 -0.000164760 -0.000036034 14 8 0.000352010 -0.000140207 0.000120902 15 8 0.000092309 0.000035961 -0.000101908 16 1 -0.000014789 0.000005902 0.000001965 17 1 -0.000002636 0.000010927 -0.000001313 18 1 -0.000010587 -0.000000462 -0.000003488 19 1 -0.000019057 0.000004054 -0.000027757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352010 RMS 0.000094005 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037916818 at pt 382 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50296 # 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 -2.538422 -1.208937 -0.285763 2 6 0 -1.451451 -1.371604 0.492932 3 6 0 -0.653782 -0.228910 0.969699 4 6 0 -1.039803 1.119219 0.474641 5 6 0 -2.268395 1.212672 -0.331994 6 6 0 -2.969782 0.122140 -0.696338 7 1 0 -3.128437 -2.055483 -0.635057 8 1 0 -1.117284 -2.361275 0.804906 9 6 0 0.375811 -0.427200 1.812703 10 6 0 -0.305747 2.218404 0.716190 11 1 0 -2.575662 2.214981 -0.631710 12 1 0 -3.870701 0.191120 -1.303550 13 16 0 2.255906 -0.391464 -0.434071 14 8 0 2.331978 1.013853 -0.500308 15 8 0 1.867779 -1.458222 -1.266028 16 1 0 0.972018 0.372541 2.227956 17 1 0 0.654526 -1.400669 2.187352 18 1 0 -0.571881 3.201912 0.356037 19 1 0 0.626049 2.212441 1.266322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525775 1.472695 0.000000 6 C 1.458221 2.439460 2.874504 2.467829 1.346830 7 H 1.089387 2.133619 3.469226 3.958858 3.392987 8 H 2.130041 1.090158 2.188372 3.496987 3.923098 9 C 3.675245 2.443887 1.345375 2.487124 3.778985 10 C 4.211344 3.775002 2.484903 1.343649 2.441756 11 H 3.441552 3.923297 3.497248 2.187137 1.090351 12 H 2.184266 3.394440 3.961396 3.469483 2.134216 13 S 4.865782 3.945187 3.234699 3.737596 4.801351 14 O 5.357949 4.581622 3.552484 3.511486 4.607742 15 O 4.520804 3.757490 3.587193 4.257601 5.011389 16 H 4.598157 3.453339 2.142003 2.771113 4.214195 17 H 4.043263 2.703154 2.137139 3.486254 4.660485 18 H 4.871835 4.659338 3.486234 2.137902 2.703446 19 H 4.912094 4.214204 2.772390 2.144051 3.454266 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442794 2.492335 0.000000 9 C 4.217826 4.574121 2.643035 0.000000 10 C 3.672416 5.297127 4.651873 2.943821 0.000000 11 H 2.130608 4.306092 5.013267 4.654833 2.639955 12 H 1.088632 2.458671 4.305997 5.303416 4.571447 13 S 5.257413 5.639193 4.098003 2.929851 3.833611 14 O 5.379799 6.265389 4.999248 3.354586 3.144583 15 O 5.120946 5.071195 3.743644 3.573172 4.708607 16 H 4.914467 5.559305 3.723440 1.080501 2.706535 17 H 4.875472 4.765037 2.444020 1.079669 4.022951 18 H 4.042576 5.929456 5.607852 4.023736 1.080660 19 H 4.599064 5.993878 4.916400 2.707186 1.082093 11 12 13 14 15 11 H 0.000000 12 H 2.494897 0.000000 13 S 5.493329 6.215361 0.000000 14 O 5.054197 6.308353 1.408932 0.000000 15 O 5.799909 5.970920 1.407397 2.629251 0.000000 16 H 4.915110 5.996363 3.052615 3.115156 4.044997 17 H 5.608400 5.932779 3.233383 3.983375 3.660755 18 H 2.442297 4.764590 4.640366 3.735415 5.504533 19 H 3.722027 5.559743 3.511138 2.732726 4.629088 16 17 18 19 16 H 0.000000 17 H 1.801867 0.000000 18 H 3.727337 5.103091 0.000000 19 H 2.104677 3.728762 1.800752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046613 0.6748326 0.5840024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3369571418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 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) = -0.128917374488E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 -0.000026616 0.000017644 -0.000013635 2 6 0.000018032 0.000018734 -0.000096969 3 6 -0.000047320 0.000038385 -0.000036611 4 6 -0.000112657 0.000054827 -0.000016249 5 6 -0.000186205 0.000015364 0.000141685 6 6 -0.000153633 -0.000032993 0.000134616 7 1 0.000003050 0.000006598 -0.000004047 8 1 0.000003347 0.000023536 -0.000023112 9 6 -0.000070670 0.000082007 -0.000004339 10 6 -0.000081806 0.000022178 -0.000116083 11 1 -0.000014272 -0.000020039 0.000029122 12 1 -0.000005466 -0.000009468 0.000028759 13 16 0.000314078 -0.000147378 -0.000022269 14 8 0.000313772 -0.000127730 0.000128667 15 8 0.000091672 0.000043125 -0.000092701 16 1 -0.000013885 0.000004705 0.000001200 17 1 -0.000002544 0.000009695 -0.000001625 18 1 -0.000008167 -0.000001136 -0.000005114 19 1 -0.000020709 0.000001947 -0.000031295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314078 RMS 0.000087753 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044281315 at pt 50 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.76859 # 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 -2.540680 -1.209443 -0.286593 2 6 0 -1.449614 -1.370620 0.486653 3 6 0 -0.656738 -0.226097 0.967106 4 6 0 -1.046846 1.121521 0.473790 5 6 0 -2.282137 1.213638 -0.322796 6 6 0 -2.981144 0.121680 -0.687438 7 1 0 -3.127494 -2.057151 -0.638413 8 1 0 -1.108683 -2.360155 0.791623 9 6 0 0.371237 -0.421990 1.812499 10 6 0 -0.310518 2.220811 0.707547 11 1 0 -2.596020 2.216010 -0.615271 12 1 0 -3.886767 0.189444 -1.287754 13 16 0 2.264011 -0.395621 -0.434179 14 8 0 2.347755 1.009467 -0.493300 15 8 0 1.872280 -1.456834 -1.271364 16 1 0 0.963786 0.379302 2.229990 17 1 0 0.652546 -1.394946 2.186456 18 1 0 -0.579944 3.204055 0.349192 19 1 0 0.626504 2.215151 1.248849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524511 1.487152 0.000000 5 C 2.437104 2.833142 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 1.089375 2.133631 3.469162 3.958542 3.392979 8 H 2.130094 1.090146 2.188436 3.496700 3.923126 9 C 3.674987 2.444027 1.345287 2.487072 3.778247 10 C 4.210531 3.774216 2.484874 1.343599 2.441983 11 H 3.441631 3.923315 3.496944 2.187213 1.090328 12 H 2.184298 3.394412 3.961079 3.469431 2.134233 13 S 4.875360 3.948362 3.243935 3.753385 4.823855 14 O 5.372437 4.587498 3.561795 3.531449 4.637527 15 O 4.528265 3.759392 3.594634 4.267877 5.028954 16 H 4.597671 3.453397 2.141841 2.770879 4.212938 17 H 4.043151 2.703516 2.137112 3.486225 4.659766 18 H 4.871106 4.658635 3.486210 2.137866 2.703847 19 H 4.910853 4.212952 2.772325 2.144025 3.454459 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442853 2.492471 0.000000 9 C 4.217075 4.574040 2.643641 0.000000 10 C 3.672135 5.296029 4.650740 2.944504 0.000000 11 H 2.130668 4.306148 5.013263 4.653786 2.640718 12 H 1.088634 2.458725 4.306043 5.302453 4.571348 13 S 5.276684 5.645416 4.091094 2.937830 3.844145 14 O 5.405832 6.277225 4.995232 3.357439 3.158450 15 O 5.136964 5.075307 3.736046 3.582490 4.712300 16 H 4.913271 5.559012 3.724064 1.080500 2.707922 17 H 4.874744 4.765197 2.445223 1.079641 4.023477 18 H 4.042450 5.928378 5.606759 4.024204 1.080638 19 H 4.598581 5.992231 4.914606 2.708759 1.082151 11 12 13 14 15 11 H 0.000000 12 H 2.495041 0.000000 13 S 5.520264 6.237223 0.000000 14 O 5.090338 6.338206 1.408822 0.000000 15 O 5.821164 5.989751 1.407304 2.629468 0.000000 16 H 4.913373 5.994867 3.064129 3.119100 4.056628 17 H 5.607305 5.931761 3.234687 3.979451 3.667165 18 H 2.443560 4.764719 4.653968 3.754655 5.510308 19 H 3.722849 5.559447 3.511431 2.729737 4.624598 16 17 18 19 16 H 0.000000 17 H 1.801866 0.000000 18 H 3.728235 5.103468 0.000000 19 H 2.108730 3.729959 1.800786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077934 0.6711723 0.5806499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1284513857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -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) = -0.129360532572E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 -0.000029475 0.000020627 -0.000008178 2 6 0.000011324 0.000016317 -0.000097453 3 6 -0.000042421 0.000032690 -0.000039746 4 6 -0.000098978 0.000056426 -0.000023576 5 6 -0.000170243 0.000016186 0.000141060 6 6 -0.000149967 -0.000032552 0.000136414 7 1 0.000001813 0.000006604 -0.000003477 8 1 0.000001703 0.000024116 -0.000023258 9 6 -0.000065563 0.000071738 -0.000009225 10 6 -0.000064844 0.000005918 -0.000130785 11 1 -0.000011511 -0.000020672 0.000029293 12 1 -0.000003019 -0.000009547 0.000030435 13 16 0.000294795 -0.000131801 -0.000010038 14 8 0.000279333 -0.000115951 0.000135978 15 8 0.000091520 0.000049700 -0.000084625 16 1 -0.000013009 0.000003707 0.000000514 17 1 -0.000002496 0.000008504 -0.000001860 18 1 -0.000006031 -0.000001791 -0.000006665 19 1 -0.000022931 -0.000000220 -0.000034805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294795 RMS 0.000082661 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051091907 at pt 101 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.03421 # 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 -2.543375 -1.209812 -0.287165 2 6 0 -1.447962 -1.369728 0.480163 3 6 0 -0.659528 -0.223587 0.964147 4 6 0 -1.053391 1.123541 0.472421 5 6 0 -2.295740 1.214585 -0.313330 6 6 0 -2.992809 0.121376 -0.677931 7 1 0 -3.127306 -2.058501 -0.641371 8 1 0 -1.100348 -2.359128 0.777881 9 6 0 0.366789 -0.417258 1.811925 10 6 0 -0.314156 2.222638 0.697449 11 1 0 -2.616097 2.217040 -0.598309 12 1 0 -3.903393 0.188078 -1.270814 13 16 0 2.272034 -0.399505 -0.433964 14 8 0 2.362522 1.005368 -0.485533 15 8 0 1.876993 -1.455057 -1.276585 16 1 0 0.955776 0.385474 2.231680 17 1 0 0.650479 -1.389735 2.185253 18 1 0 -0.586600 3.205625 0.340735 19 1 0 0.628421 2.216990 1.229160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870811 2.524309 1.487171 0.000000 5 C 2.437152 2.833201 2.525367 1.472794 0.000000 6 C 1.458338 2.439493 2.873955 2.467586 1.346827 7 H 1.089363 2.133645 3.469081 3.958162 3.392964 8 H 2.130160 1.090131 2.188504 3.496355 3.923153 9 C 3.674694 2.444199 1.345200 2.487016 3.777391 10 C 4.209583 3.773303 2.484840 1.343548 2.442236 11 H 3.441717 3.923333 3.496583 2.187293 1.090302 12 H 2.184333 3.394381 3.960704 3.469361 2.134254 13 S 4.885317 3.951624 3.252648 3.768244 4.846071 14 O 5.386483 4.592760 3.569971 3.549663 4.666136 15 O 4.536381 3.761486 3.601574 4.277305 5.046439 16 H 4.597127 3.453477 2.141682 2.770648 4.211514 17 H 4.043010 2.703921 2.137082 3.486191 4.658928 18 H 4.870247 4.657814 3.486181 2.137828 2.704293 19 H 4.909430 4.211521 2.772267 2.144010 3.454679 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442920 2.492632 0.000000 9 C 4.216208 4.573952 2.644352 0.000000 10 C 3.671805 5.294752 4.649424 2.945300 0.000000 11 H 2.130741 4.306210 5.013254 4.652566 2.641581 12 H 1.088634 2.458786 4.306097 5.301336 4.571227 13 S 5.296169 5.652270 4.084318 2.945215 3.852806 14 O 5.431209 6.288863 4.990743 3.359334 3.169511 15 O 5.153493 5.080418 3.728637 3.591188 4.714168 16 H 4.911914 5.558686 3.724784 1.080500 2.709568 17 H 4.873892 4.765366 2.446592 1.079613 4.024092 18 H 4.042290 5.927119 5.605489 4.024752 1.080617 19 H 4.598032 5.990342 4.912551 2.710596 1.082220 11 12 13 14 15 11 H 0.000000 12 H 2.495212 0.000000 13 S 5.546814 6.259511 0.000000 14 O 5.125185 6.367600 1.408729 0.000000 15 O 5.842278 6.009392 1.407216 2.629676 0.000000 16 H 4.911390 5.993159 3.074798 3.121930 4.067446 17 H 5.606029 5.930569 3.235783 3.975010 3.673272 18 H 2.444987 4.764850 4.665716 3.771096 5.514251 19 H 3.723781 5.559109 3.509059 2.723106 4.617534 16 17 18 19 16 H 0.000000 17 H 1.801868 0.000000 18 H 3.729322 5.103914 0.000000 19 H 2.113447 3.731362 1.800825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115243 0.6676333 0.5774127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9379347528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -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) = -0.129782431778E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 -0.000032125 0.000023039 -0.000002745 2 6 0.000004448 0.000014027 -0.000098041 3 6 -0.000038156 0.000027723 -0.000042678 4 6 -0.000086024 0.000059256 -0.000030297 5 6 -0.000155211 0.000017121 0.000140842 6 6 -0.000146772 -0.000031720 0.000138261 7 1 0.000000655 0.000006465 -0.000002920 8 1 0.000000161 0.000024388 -0.000023322 9 6 -0.000060977 0.000062344 -0.000013736 10 6 -0.000050514 -0.000010405 -0.000144602 11 1 -0.000008965 -0.000020999 0.000029396 12 1 -0.000000567 -0.000009543 0.000032073 13 16 0.000278187 -0.000117807 0.000000934 14 8 0.000248395 -0.000104999 0.000142926 15 8 0.000091784 0.000055679 -0.000077653 16 1 -0.000012131 0.000002911 -0.000000105 17 1 -0.000002473 0.000007366 -0.000002056 18 1 -0.000004186 -0.000002442 -0.000008130 19 1 -0.000025529 -0.000002404 -0.000038146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278187 RMS 0.000078652 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058117914 at pt 101 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.29984 # 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 -2.546514 -1.210039 -0.287456 2 6 0 -1.446538 -1.368935 0.473522 3 6 0 -0.662143 -0.221401 0.960843 4 6 0 -1.059404 1.125266 0.470540 5 6 0 -2.309097 1.215515 -0.303661 6 6 0 -3.004692 0.121237 -0.667872 7 1 0 -3.127911 -2.059521 -0.643885 8 1 0 -1.092384 -2.358207 0.763794 9 6 0 0.362497 -0.413040 1.810972 10 6 0 -0.316673 2.223865 0.685965 11 1 0 -2.635719 2.218074 -0.580945 12 1 0 -3.920450 0.187038 -1.252830 13 16 0 2.279943 -0.403094 -0.433434 14 8 0 2.376194 1.001588 -0.477052 15 8 0 1.881907 -1.452897 -1.281671 16 1 0 0.948060 0.391019 2.232972 17 1 0 0.648334 -1.385070 2.183749 18 1 0 -0.591841 3.206605 0.330728 19 1 0 0.631722 2.217922 1.207392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487187 0.000000 5 C 2.437200 2.833267 2.525105 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 1.089349 2.133664 3.468984 3.957718 3.392944 8 H 2.130237 1.090111 2.188578 3.495950 3.923179 9 C 3.674365 2.444405 1.345114 2.486955 3.776410 10 C 4.208496 3.772259 2.484800 1.343494 2.442515 11 H 3.441810 3.923351 3.496163 2.187377 1.090273 12 H 2.184369 3.394345 3.960269 3.469274 2.134279 13 S 4.895627 3.955008 3.260812 3.782102 4.867856 14 O 5.400028 4.597419 3.576974 3.566029 4.693377 15 O 4.545147 3.763815 3.607997 4.285846 5.063738 16 H 4.596520 3.453578 2.141524 2.770415 4.209914 17 H 4.042839 2.704371 2.137048 3.486150 4.657965 18 H 4.869256 4.656873 3.486146 2.137787 2.704784 19 H 4.907818 4.209901 2.772214 2.144004 3.454926 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442997 2.492818 0.000000 9 C 4.215220 4.573857 2.645172 0.000000 10 C 3.671425 5.293293 4.647921 2.946214 0.000000 11 H 2.130827 4.306279 5.013238 4.651164 2.642549 12 H 1.088632 2.458853 4.306158 5.300057 4.571082 13 S 5.315755 5.659764 4.077795 2.951958 3.859584 14 O 5.455765 6.300270 4.985876 3.360238 3.177751 15 O 5.170445 5.086555 3.721548 3.599215 4.714226 16 H 4.910389 5.558326 3.725606 1.080499 2.711477 17 H 4.872914 4.765545 2.448135 1.079587 4.024799 18 H 4.042097 5.925673 5.604036 4.025383 1.080596 19 H 4.597413 5.988203 4.910221 2.712702 1.082301 11 12 13 14 15 11 H 0.000000 12 H 2.495410 0.000000 13 S 5.572793 6.282081 0.000000 14 O 5.158480 6.396331 1.408652 0.000000 15 O 5.863105 6.029723 1.407134 2.629873 0.000000 16 H 4.909148 5.991228 3.084518 3.123554 4.077353 17 H 5.604568 5.929197 3.236676 3.970075 3.679054 18 H 2.446585 4.764985 4.675577 3.784685 5.516360 19 H 3.724824 5.558727 3.504093 2.712932 4.607962 16 17 18 19 16 H 0.000000 17 H 1.801874 0.000000 18 H 3.730597 5.104429 0.000000 19 H 2.118835 3.732974 1.800872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158295 0.6642290 0.5743065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7659873452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 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) = -0.130188083920E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-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 -0.000034646 0.000024854 0.000002679 2 6 -0.000002488 0.000011899 -0.000098571 3 6 -0.000034488 0.000023431 -0.000045496 4 6 -0.000073828 0.000062824 -0.000036448 5 6 -0.000141216 0.000018029 0.000140739 6 6 -0.000143958 -0.000030358 0.000140086 7 1 -0.000000419 0.000006202 -0.000002349 8 1 -0.000001244 0.000024305 -0.000023267 9 6 -0.000056684 0.000053735 -0.000018080 10 6 -0.000038668 -0.000026384 -0.000157367 11 1 -0.000006691 -0.000020979 0.000029375 12 1 0.000001785 -0.000009417 0.000033592 13 16 0.000264017 -0.000105139 0.000010801 14 8 0.000220665 -0.000095094 0.000149532 15 8 0.000092423 0.000061129 -0.000071661 16 1 -0.000011222 0.000002311 -0.000000670 17 1 -0.000002451 0.000006290 -0.000002247 18 1 -0.000002618 -0.000003103 -0.000009501 19 1 -0.000028268 -0.000004534 -0.000041148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264017 RMS 0.000075613 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064832620 at pt 101 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56546 # 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 -2.550094 -1.210125 -0.287447 2 6 0 -1.445381 -1.368246 0.466795 3 6 0 -0.664580 -0.219546 0.957218 4 6 0 -1.064869 1.126694 0.468167 5 6 0 -2.322114 1.216429 -0.293859 6 6 0 -3.016708 0.121266 -0.657326 7 1 0 -3.129333 -2.060207 -0.645909 8 1 0 -1.084892 -2.357397 0.749491 9 6 0 0.358395 -0.409350 1.809625 10 6 0 -0.318130 2.224493 0.673211 11 1 0 -2.654731 2.219118 -0.563313 12 1 0 -3.937797 0.186333 -1.233928 13 16 0 2.287712 -0.406377 -0.432606 14 8 0 2.388728 0.998143 -0.467920 15 8 0 1.887008 -1.450375 -1.286605 16 1 0 0.940718 0.395916 2.233803 17 1 0 0.646135 -1.380968 2.181937 18 1 0 -0.595720 3.207003 0.319288 19 1 0 0.636268 2.217945 1.183755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957211 3.392917 8 H 2.130327 1.090087 2.188657 3.495488 3.923205 9 C 3.673999 2.444644 1.345028 2.486890 3.775306 10 C 4.207270 3.771084 2.484756 1.343437 2.442819 11 H 3.441911 3.923369 3.495683 2.187465 1.090240 12 H 2.184408 3.394305 3.959774 3.469168 2.134306 13 S 4.906267 3.958548 3.268416 3.794931 4.889095 14 O 5.413038 4.601509 3.582803 3.580519 4.719108 15 O 4.554549 3.766427 3.613901 4.293493 5.080757 16 H 4.595850 3.453701 2.141365 2.770178 4.208134 17 H 4.042639 2.704868 2.137010 3.486103 4.656881 18 H 4.868134 4.655812 3.486107 2.137744 2.705322 19 H 4.906017 4.208094 2.772163 2.144006 3.455199 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 C 4.214110 4.573754 2.646101 0.000000 10 C 3.670996 5.291653 4.646230 2.947244 0.000000 11 H 2.130926 4.306354 5.013216 4.649581 2.643620 12 H 1.088627 2.458927 4.306226 5.298615 4.570915 13 S 5.335333 5.667894 4.071644 2.958019 3.864547 14 O 5.479373 6.311433 4.980740 3.360133 3.183268 15 O 5.187724 5.093728 3.714911 3.606526 4.712553 16 H 4.908694 5.557931 3.726528 1.080499 2.713639 17 H 4.871810 4.765735 2.449851 1.079562 4.025594 18 H 4.041872 5.924044 5.602403 4.026096 1.080576 19 H 4.596724 5.985817 4.907620 2.715069 1.082393 11 12 13 14 15 11 H 0.000000 12 H 2.495636 0.000000 13 S 5.598040 6.304791 0.000000 14 O 5.190025 6.424230 1.408591 0.000000 15 O 5.883513 6.050615 1.407056 2.630058 0.000000 16 H 4.906646 5.989073 3.093188 3.123895 4.086261 17 H 5.602922 5.927647 3.237351 3.964661 3.684476 18 H 2.448352 4.765124 4.683593 3.795483 5.516702 19 H 3.725980 5.558301 3.496707 2.699456 4.596041 16 17 18 19 16 H 0.000000 17 H 1.801884 0.000000 18 H 3.732053 5.105012 0.000000 19 H 2.124871 3.734788 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206731 0.6609671 0.5713405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6126014727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO IRC Transition state Calc ex 3 jjr115.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -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) = -0.130581705355E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-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 -0.000037110 0.000026081 0.000008112 2 6 -0.000009397 0.000009973 -0.000098861 3 6 -0.000031385 0.000019736 -0.000048266 4 6 -0.000062518 0.000066527 -0.000042063 5 6 -0.000128351 0.000018769 0.000140439 6 6 -0.000141423 -0.000028385 0.000141820 7 1 -0.000001399 0.000005846 -0.000001750 8 1 -0.000002490 0.000023853 -0.000023068 9 6 -0.000052477 0.000045823 -0.000022434 10 6 -0.000029095 -0.000041486 -0.000168845 11 1 -0.000004717 -0.000020607 0.000029167 12 1 0.000003950 -0.000009152 0.000034900 13 16 0.000252035 -0.000093552 0.000019719 14 8 0.000195896 -0.000086365 0.000155714 15 8 0.000093375 0.000066051 -0.000066541 16 1 -0.000010266 0.000001875 -0.000001202 17 1 -0.000002423 0.000005298 -0.000002452 18 1 -0.000001321 -0.000003757 -0.000010756 19 1 -0.000030882 -0.000006526 -0.000043634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252035 RMS 0.000073388 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070758205 at pt 101 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83110 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83110 2 -0.00761 -9.56546 3 -0.00757 -9.29984 4 -0.00753 -9.03421 5 -0.00748 -8.76859 6 -0.00744 -8.50296 7 -0.00739 -8.23731 8 -0.00733 -7.97164 9 -0.00727 -7.70597 10 -0.00721 -7.44027 11 -0.00714 -7.17457 12 -0.00706 -6.90886 13 -0.00698 -6.64314 14 -0.00689 -6.37741 15 -0.00679 -6.11168 16 -0.00667 -5.84595 17 -0.00655 -5.58022 18 -0.00642 -5.31449 19 -0.00627 -5.04876 20 -0.00611 -4.78303 21 -0.00594 -4.51730 22 -0.00574 -4.25157 23 -0.00553 -3.98583 24 -0.00529 -3.72010 25 -0.00503 -3.45437 26 -0.00474 -3.18864 27 -0.00442 -2.92291 28 -0.00407 -2.65718 29 -0.00369 -2.39145 30 -0.00327 -2.12571 31 -0.00282 -1.85998 32 -0.00235 -1.59425 33 -0.00185 -1.32853 34 -0.00135 -1.06280 35 -0.00087 -0.79708 36 -0.00044 -0.53137 37 -0.00013 -0.26570 38 0.00000 0.00000 39 -0.00017 0.26570 40 -0.00080 0.53134 41 -0.00206 0.79702 42 -0.00415 1.06273 43 -0.00720 1.32845 44 -0.01125 1.59418 45 -0.01620 1.85992 46 -0.02184 2.12567 47 -0.02791 2.39141 48 -0.03411 2.65715 49 -0.04014 2.92287 50 -0.04570 3.18855 51 -0.05053 3.45410 52 -0.05443 3.71928 53 -0.05740 3.98382 54 -0.05962 4.24815 55 -0.06131 4.51266 56 -0.06262 4.77720 57 -0.06369 5.04213 58 -0.06461 5.30744 59 -0.06542 5.57291 60 -0.06613 5.83845 61 -0.06676 6.10401 62 -0.06732 6.36959 63 -0.06783 6.63518 64 -0.06828 6.90080 65 -0.06869 7.16644 66 -0.06907 7.43210 67 -0.06940 7.69779 68 -0.06971 7.96349 69 -0.06999 8.22921 70 -0.07024 8.49494 71 -0.07047 8.76068 72 -0.07067 9.02643 73 -0.07085 9.29218 74 -0.07101 9.55793 75 -0.07115 9.82369 76 -0.07127 10.08945 77 -0.07138 10.35520 78 -0.07147 10.62095 79 -0.07155 10.88669 80 -0.07161 11.15243 81 -0.07167 11.41817 82 -0.07172 11.68390 83 -0.07176 11.94964 84 -0.07180 12.21538 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550094 -1.210125 -0.287447 2 6 0 -1.445381 -1.368246 0.466795 3 6 0 -0.664580 -0.219546 0.957218 4 6 0 -1.064869 1.126694 0.468167 5 6 0 -2.322114 1.216429 -0.293859 6 6 0 -3.016708 0.121266 -0.657326 7 1 0 -3.129333 -2.060207 -0.645909 8 1 0 -1.084892 -2.357397 0.749491 9 6 0 0.358395 -0.409350 1.809625 10 6 0 -0.318130 2.224493 0.673211 11 1 0 -2.654731 2.219118 -0.563313 12 1 0 -3.937797 0.186333 -1.233928 13 16 0 2.287712 -0.406377 -0.432606 14 8 0 2.388728 0.998143 -0.467920 15 8 0 1.887008 -1.450375 -1.286605 16 1 0 0.940718 0.395916 2.233803 17 1 0 0.646135 -1.380968 2.181937 18 1 0 -0.595720 3.207003 0.319288 19 1 0 0.636268 2.217945 1.183755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957211 3.392917 8 H 2.130327 1.090087 2.188657 3.495488 3.923205 9 C 3.673999 2.444644 1.345028 2.486890 3.775306 10 C 4.207270 3.771084 2.484756 1.343437 2.442819 11 H 3.441911 3.923369 3.495683 2.187465 1.090240 12 H 2.184408 3.394305 3.959774 3.469168 2.134306 13 S 4.906267 3.958548 3.268416 3.794931 4.889095 14 O 5.413038 4.601509 3.582803 3.580519 4.719108 15 O 4.554549 3.766427 3.613901 4.293493 5.080757 16 H 4.595850 3.453701 2.141365 2.770178 4.208134 17 H 4.042639 2.704868 2.137010 3.486103 4.656881 18 H 4.868134 4.655812 3.486107 2.137744 2.705322 19 H 4.906017 4.208094 2.772163 2.144006 3.455199 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 C 4.214110 4.573754 2.646101 0.000000 10 C 3.670996 5.291653 4.646230 2.947244 0.000000 11 H 2.130926 4.306354 5.013216 4.649581 2.643620 12 H 1.088627 2.458927 4.306226 5.298615 4.570915 13 S 5.335333 5.667894 4.071644 2.958019 3.864547 14 O 5.479373 6.311433 4.980740 3.360133 3.183268 15 O 5.187724 5.093728 3.714911 3.606526 4.712553 16 H 4.908694 5.557931 3.726528 1.080499 2.713639 17 H 4.871810 4.765735 2.449851 1.079562 4.025594 18 H 4.041872 5.924044 5.602403 4.026096 1.080576 19 H 4.596724 5.985817 4.907620 2.715069 1.082393 11 12 13 14 15 11 H 0.000000 12 H 2.495636 0.000000 13 S 5.598040 6.304791 0.000000 14 O 5.190025 6.424230 1.408591 0.000000 15 O 5.883513 6.050615 1.407056 2.630058 0.000000 16 H 4.906646 5.989073 3.093188 3.123895 4.086261 17 H 5.602922 5.927647 3.237351 3.964661 3.684476 18 H 2.448352 4.765124 4.683593 3.795483 5.516702 19 H 3.725980 5.558301 3.496707 2.699456 4.596041 16 17 18 19 16 H 0.000000 17 H 1.801884 0.000000 18 H 3.732053 5.105012 0.000000 19 H 2.124871 3.734788 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206731 0.6609671 0.5713405 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99030 1 1 C 1S 0.00234 0.00302 0.32992 0.36984 0.18138 2 1PX 0.00159 0.00074 0.07403 0.00097 0.09883 3 1PY 0.00077 0.00146 0.08853 0.06952 -0.07099 4 1PZ 0.00071 0.00058 0.04563 -0.00208 0.07237 5 2 C 1S 0.00684 0.00339 0.34926 0.13145 0.37514 6 1PX 0.00340 -0.00023 -0.03238 -0.15698 0.02316 7 1PY 0.00279 0.00264 0.11108 -0.02192 0.01763 8 1PZ 0.00056 0.00041 -0.02675 -0.10599 0.02010 9 3 C 1S 0.01824 0.01251 0.40023 -0.30725 0.29361 10 1PX 0.00881 0.00233 -0.04884 -0.13803 0.05037 11 1PY 0.00034 0.00472 0.01945 -0.08331 -0.18907 12 1PZ -0.00164 0.00091 -0.04007 -0.09096 0.06343 13 4 C 1S 0.01040 0.01493 0.39358 -0.28284 -0.31950 14 1PX 0.00462 0.00379 -0.02570 -0.15568 0.04936 15 1PY -0.00272 0.00008 -0.06309 -0.05139 -0.18738 16 1PZ 0.00082 0.00117 -0.00885 -0.08679 0.06722 17 5 C 1S 0.00278 0.00644 0.34581 0.15449 -0.37248 18 1PX 0.00172 0.00241 0.04200 -0.12155 -0.04049 19 1PY -0.00092 -0.00100 -0.10521 -0.12274 -0.01892 20 1PZ 0.00075 0.00136 0.03142 -0.06576 -0.01726 21 6 C 1S 0.00170 0.00387 0.32764 0.37681 -0.15845 22 1PX 0.00118 0.00171 0.10531 0.04474 -0.02928 23 1PY -0.00002 0.00055 0.00388 -0.03975 -0.14289 24 1PZ 0.00061 0.00102 0.06580 0.03079 -0.00680 25 7 H 1S 0.00045 0.00066 0.09679 0.14244 0.07288 26 8 H 1S 0.00316 0.00023 0.10889 0.02854 0.17154 27 9 C 1S 0.01959 0.01210 0.19476 -0.34392 0.29739 28 1PX 0.00284 0.00026 -0.08331 0.07208 -0.08073 29 1PY 0.00180 0.00568 0.02003 -0.04838 -0.03988 30 1PZ -0.01045 -0.00268 -0.07023 0.06828 -0.06101 31 10 C 1S 0.00741 0.01338 0.19022 -0.31912 -0.32480 32 1PX 0.00092 0.00091 -0.05624 0.02950 0.09152 33 1PY -0.00426 -0.00510 -0.09136 0.09948 0.05578 34 1PZ -0.00014 -0.00011 -0.01476 -0.00562 0.04141 35 11 H 1S 0.00074 0.00222 0.10787 0.03915 -0.17280 36 12 H 1S 0.00027 0.00096 0.09587 0.14473 -0.06312 37 13 S 1S 0.63527 0.00621 -0.01094 0.00347 0.00213 38 1PX -0.06371 0.09316 -0.01219 0.01765 -0.00939 39 1PY 0.06866 0.46100 -0.01292 0.00935 -0.00098 40 1PZ -0.18310 0.15297 0.00892 -0.01743 0.01425 41 1D 0 -0.03378 -0.03669 0.00193 -0.00192 0.00029 42 1D+1 0.02012 -0.01967 -0.00052 0.00106 -0.00111 43 1D-1 0.05582 -0.05396 -0.00008 0.00004 -0.00134 44 1D+2 -0.09154 -0.03018 0.00392 -0.00404 0.00174 45 1D-2 0.03648 -0.01520 -0.00093 0.00144 -0.00031 46 14 O 1S 0.44302 0.58855 -0.02885 0.02652 -0.00678 47 1PX -0.02899 -0.00695 -0.00367 0.00848 -0.00042 48 1PY -0.25540 -0.18137 0.01142 -0.00969 -0.00067 49 1PZ -0.02087 0.02189 0.00320 -0.00778 0.00237 50 15 O 1S 0.45506 -0.58057 0.00087 0.00364 -0.01259 51 1PX 0.06761 -0.05458 -0.00329 0.00489 -0.00439 52 1PY 0.21237 -0.11864 -0.00230 0.00255 -0.00286 53 1PZ 0.13704 -0.12047 0.00160 -0.00308 0.00210 54 16 H 1S 0.01080 0.00973 0.06964 -0.15132 0.08668 55 17 H 1S 0.00824 0.00230 0.06491 -0.11860 0.13661 56 18 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14547 57 19 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09755 6 7 8 9 10 O O O O O Eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 1 1 C 1S 0.28852 0.28688 0.08854 -0.03698 -0.23436 2 1PX 0.11681 -0.18455 -0.14947 -0.00006 0.01656 3 1PY -0.14383 0.03395 0.14477 0.02034 0.16159 4 1PZ 0.08449 -0.12340 -0.10798 0.00107 0.00497 5 2 C 1S 0.28772 -0.20907 -0.27790 0.02331 0.14045 6 1PX -0.14709 -0.12054 -0.03256 0.03481 0.22329 7 1PY -0.06345 -0.07820 0.20371 0.00833 0.09461 8 1PZ -0.10125 -0.07497 -0.03699 0.02829 0.14484 9 3 C 1S -0.13588 -0.17201 0.22648 0.03217 0.19026 10 1PX -0.14334 0.20254 -0.05527 -0.00798 -0.07445 11 1PY 0.01581 0.03620 0.29423 -0.03587 -0.17459 12 1PZ -0.12390 0.15261 -0.07958 0.01453 -0.06112 13 4 C 1S 0.14343 -0.16529 0.21775 -0.04313 -0.20024 14 1PX 0.11813 0.17933 0.11779 0.02277 0.17121 15 1PY 0.14843 0.16481 -0.26688 0.00273 -0.03136 16 1PZ 0.03299 0.07749 0.11867 0.01540 0.08825 17 5 C 1S -0.29034 -0.20605 -0.27725 -0.01327 -0.13666 18 1PX 0.14932 -0.12529 0.08529 -0.04118 -0.21948 19 1PY 0.08920 -0.05110 -0.17655 -0.01367 -0.12619 20 1PZ 0.08128 -0.07793 0.06992 -0.02344 -0.12915 21 6 C 1S -0.29146 0.28324 0.09938 0.03945 0.23893 22 1PX 0.00266 -0.10744 -0.02355 -0.01962 -0.11419 23 1PY -0.20412 -0.18878 -0.22799 0.02078 0.09788 24 1PZ 0.01301 -0.05748 0.00028 -0.01241 -0.07574 25 7 H 1S 0.14134 0.19402 0.04210 -0.02649 -0.19017 26 8 H 1S 0.11832 -0.08482 -0.24915 0.01740 0.07929 27 9 C 1S -0.34333 0.29928 -0.17335 -0.01079 -0.25053 28 1PX 0.02782 0.08751 -0.09435 -0.04219 -0.16770 29 1PY 0.00632 0.03449 0.14127 -0.00798 -0.03292 30 1PZ 0.01995 0.06320 -0.09256 -0.00513 -0.14777 31 10 C 1S 0.34843 0.29544 -0.16558 0.04509 0.25605 32 1PX -0.02633 0.08365 0.00477 0.02980 0.16047 33 1PY -0.02419 0.05185 -0.18057 0.02925 0.14405 34 1PZ -0.01215 0.04013 0.03792 0.01006 0.05441 35 11 H 1S -0.12005 -0.08428 -0.24979 -0.00240 -0.07271 36 12 H 1S -0.14228 0.19119 0.04953 0.03258 0.19588 37 13 S 1S -0.00914 0.01256 -0.01966 -0.51289 0.07595 38 1PX 0.00893 -0.01321 0.00246 -0.02008 0.00356 39 1PY 0.00285 -0.00516 0.00522 0.02390 -0.00150 40 1PZ -0.01615 0.02120 -0.01464 -0.06133 -0.00714 41 1D 0 -0.00055 0.00142 -0.00029 -0.00471 0.00047 42 1D+1 0.00113 -0.00085 0.00054 0.00414 0.00021 43 1D-1 0.00084 0.00081 0.00041 0.00873 -0.00119 44 1D+2 -0.00161 0.00222 -0.00074 -0.01551 0.00241 45 1D-2 0.00014 -0.00148 -0.00009 0.00582 -0.00152 46 14 O 1S 0.01229 -0.01868 0.01399 0.51508 -0.07661 47 1PX -0.00028 -0.01183 0.00179 0.01695 -0.00881 48 1PY 0.00380 0.00267 0.00559 0.29763 -0.04235 49 1PZ -0.00322 0.01376 -0.00684 -0.01918 -0.00156 50 15 O 1S 0.01108 -0.00690 0.01719 0.51327 -0.08379 51 1PX 0.00285 -0.00341 0.00059 -0.08592 0.01532 52 1PY 0.00093 -0.00022 -0.00254 -0.21117 0.04094 53 1PZ -0.00445 0.00701 -0.01068 -0.18941 0.02813 54 16 H 1S -0.13748 0.20104 -0.07785 -0.02315 -0.21095 55 17 H 1S -0.15337 0.14705 -0.19031 -0.01061 -0.16143 56 18 H 1S 0.15371 0.14370 -0.18255 0.03129 0.16737 57 19 H 1S 0.13792 0.19518 -0.07074 0.04059 0.20809 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 1 1 C 1S -0.03789 -0.02978 0.18539 -0.00628 0.00203 2 1PX 0.22642 0.18856 -0.07792 0.02648 -0.02642 3 1PY 0.27758 -0.22845 -0.11885 -0.00366 -0.01910 4 1PZ 0.13673 0.13086 -0.04059 0.05606 -0.02564 5 2 C 1S -0.00349 0.07411 -0.17572 0.01104 -0.00228 6 1PX -0.13087 -0.17888 -0.10354 -0.06349 0.03141 7 1PY 0.23258 -0.20355 0.19305 -0.00707 0.01798 8 1PZ -0.10183 -0.12675 -0.06387 0.01502 0.00560 9 3 C 1S -0.10195 -0.02588 0.20380 0.00423 0.01824 10 1PX -0.13939 0.06285 0.12066 -0.04086 -0.01444 11 1PY 0.01768 0.30127 -0.01061 0.03908 -0.00438 12 1PZ -0.10011 -0.00526 0.12685 0.08654 -0.04517 13 4 C 1S -0.09341 -0.03172 -0.21603 -0.00164 0.00095 14 1PX -0.08100 0.20395 -0.11981 0.00316 -0.01453 15 1PY -0.13098 -0.16865 -0.12416 0.00693 -0.03154 16 1PZ -0.03891 0.15849 -0.01865 0.07274 -0.01181 17 5 C 1S -0.01808 0.07320 0.17264 -0.00961 0.00683 18 1PX 0.03908 -0.26004 -0.05138 -0.04924 0.01406 19 1PY -0.29039 -0.02261 0.19977 -0.01602 0.03591 20 1PZ 0.04543 -0.14777 -0.02873 0.00625 0.00187 21 6 C 1S -0.02277 -0.03006 -0.18596 0.00676 -0.01074 22 1PX 0.31289 -0.00725 0.14803 -0.01241 -0.02517 23 1PY 0.01238 0.32371 -0.01833 0.03805 -0.01533 24 1PZ 0.19847 -0.01970 0.10047 0.01979 -0.02029 25 7 H 1S -0.27068 0.00628 0.19500 -0.02459 0.02842 26 8 H 1S -0.18045 0.08943 -0.24751 -0.00395 -0.00372 27 9 C 1S 0.08665 -0.03334 -0.02767 0.03040 -0.02564 28 1PX 0.22056 0.06569 -0.26265 -0.05264 0.03430 29 1PY 0.01487 0.34724 0.11889 0.04113 -0.00082 30 1PZ 0.18498 -0.00163 -0.21802 0.07578 -0.02592 31 10 C 1S 0.09135 -0.03007 0.03826 0.01448 -0.00510 32 1PX 0.18769 0.23056 0.14929 -0.02780 0.02608 33 1PY 0.18101 -0.17712 0.33635 0.00144 0.02149 34 1PZ 0.06142 0.16803 0.02716 0.03406 0.00649 35 11 H 1S -0.19547 0.09121 0.23437 -0.00624 0.02420 36 12 H 1S -0.25382 0.00660 -0.21684 0.00470 0.01681 37 13 S 1S 0.00450 0.00197 -0.00090 -0.00100 0.12080 38 1PX -0.01111 -0.04271 0.00039 0.55894 0.18907 39 1PY -0.00510 0.00798 0.00484 -0.03572 -0.21380 40 1PZ 0.02633 0.02769 -0.02495 -0.22336 0.47237 41 1D 0 -0.00001 -0.00061 0.00203 0.02417 -0.06071 42 1D+1 0.00023 0.00161 0.00029 -0.03188 -0.01393 43 1D-1 0.00315 0.00390 -0.00059 -0.00423 0.07071 44 1D+2 -0.00017 0.00104 0.00173 -0.00934 -0.05807 45 1D-2 -0.00124 -0.00422 -0.00144 0.01440 0.03545 46 14 O 1S 0.00168 -0.00954 -0.00484 -0.00844 0.10020 47 1PX -0.01514 -0.04882 -0.00390 0.50201 0.22302 48 1PY 0.00954 0.00343 0.00080 -0.05153 0.06055 49 1PZ 0.02762 0.03702 -0.01659 -0.20254 0.51358 50 15 O 1S 0.00699 0.01002 -0.01065 -0.00138 0.07179 51 1PX -0.00726 -0.03118 0.00800 0.50320 0.14123 52 1PY -0.00928 -0.00483 0.01999 -0.02983 -0.38911 53 1PZ 0.00948 0.00665 -0.00970 -0.20091 0.38432 54 16 H 1S 0.18243 0.18277 -0.10545 0.03133 -0.00065 55 17 H 1S 0.11092 -0.20374 -0.18999 -0.00366 -0.00891 56 18 H 1S 0.10451 -0.18913 0.19941 0.00512 0.00576 57 19 H 1S 0.17808 0.17826 0.11295 -0.00779 0.02062 16 17 18 19 20 O O O O O Eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 1 1 C 1S 0.00123 0.02199 0.05514 -0.06303 -0.00064 2 1PX -0.00666 0.17515 0.22650 0.06505 -0.19367 3 1PY -0.01558 0.11532 0.20666 0.10582 0.01229 4 1PZ -0.00484 0.13680 0.14076 0.09857 0.28512 5 2 C 1S -0.00791 0.06623 -0.01423 0.07821 -0.00966 6 1PX -0.00005 -0.14204 -0.20185 -0.05878 -0.20509 7 1PY -0.01850 0.40496 0.03996 -0.13606 -0.00789 8 1PZ -0.00010 -0.09605 -0.13558 0.02880 0.29056 9 3 C 1S -0.00613 0.05471 -0.05180 -0.00091 -0.01798 10 1PX 0.00342 -0.19529 0.27273 0.05582 -0.23581 11 1PY 0.00947 -0.04052 -0.10004 0.08006 0.03520 12 1PZ 0.00329 -0.12375 0.20810 0.13583 0.31525 13 4 C 1S 0.00804 -0.03524 -0.05932 -0.01182 0.02027 14 1PX 0.00441 0.09514 0.21783 -0.18045 -0.19671 15 1PY -0.00856 0.03292 0.34935 0.02306 0.05920 16 1PZ 0.00217 0.07481 0.05192 -0.01172 0.34180 17 5 C 1S 0.00628 -0.05823 -0.03354 -0.06859 0.00872 18 1PX 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Eigenvalues -- 0.11225 0.13954 0.14317 0.15385 0.16796 1 1 C 1S -0.00044 0.06589 -0.00306 0.18296 0.16537 2 1PX -0.00142 -0.09364 0.09661 -0.09779 -0.20992 3 1PY -0.00027 0.22414 0.04410 0.35280 0.31262 4 1PZ 0.00066 -0.07767 0.07505 -0.08167 -0.15262 5 2 C 1S 0.00068 0.06438 0.18299 0.11910 -0.14929 6 1PX 0.00031 0.00195 0.26842 0.08228 -0.24917 7 1PY -0.00241 0.18837 0.31088 0.18803 -0.16031 8 1PZ -0.00172 0.00885 0.15556 0.04835 -0.16834 9 3 C 1S 0.00122 0.14115 -0.18210 -0.37816 0.19175 10 1PX 0.00223 -0.05518 0.26317 0.18612 -0.14066 11 1PY -0.00121 0.52077 0.26668 -0.14395 -0.22323 12 1PZ -0.00514 -0.11510 0.21580 0.15142 -0.07489 13 4 C 1S 0.00016 -0.14318 -0.13013 0.38058 -0.18387 14 1PX -0.00101 -0.21870 0.36740 -0.10897 0.25084 15 1PY 0.00053 0.42752 0.02753 -0.29133 -0.01553 16 1PZ -0.00254 -0.22825 0.17570 -0.01480 0.15828 17 5 C 1S -0.00135 -0.06158 0.16490 -0.13671 0.15225 18 1PX -0.00235 -0.12252 0.33714 -0.20357 0.29731 19 1PY 0.00005 0.12639 0.01764 0.05402 0.12981 20 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-0.00866 21 6 C 1S 0.14956 -0.24764 -0.24875 -0.27838 0.16570 22 1PX 0.20391 -0.23437 0.14566 0.01681 0.03907 23 1PY 0.22008 -0.13154 0.01412 -0.07843 0.11399 24 1PZ 0.10407 -0.13578 0.09094 0.01587 0.01848 25 7 H 1S 0.08456 -0.27539 0.22716 -0.33996 -0.02630 26 8 H 1S -0.08120 -0.02366 0.21436 -0.06562 -0.30200 27 9 C 1S -0.15903 -0.18086 0.01357 0.05281 0.02871 28 1PX 0.18264 0.32462 -0.10462 -0.24799 -0.00601 29 1PY -0.14111 -0.01191 0.02221 0.04102 0.40694 30 1PZ 0.15304 0.26498 -0.08242 -0.21537 -0.04998 31 10 C 1S -0.11528 0.13256 0.19211 -0.08677 0.07590 32 1PX 0.01202 -0.09342 -0.23322 0.14408 0.04918 33 1PY 0.18037 -0.14511 -0.32328 0.18140 -0.28149 34 1PZ -0.01722 -0.02078 -0.07185 0.04007 0.08377 35 11 H 1S -0.08134 -0.12965 0.16388 -0.12441 -0.24549 36 12 H 1S 0.10222 -0.05359 0.36378 0.24032 -0.08405 37 13 S 1S -0.00008 0.00059 -0.00090 -0.00068 0.00034 38 1PX -0.00148 -0.00108 0.00099 0.00102 0.00076 39 1PY -0.00146 0.00100 -0.00071 0.00076 0.00276 40 1PZ -0.00006 0.00113 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1 1 1 C 1S 1.10805 2 1PX 0.99949 3 1PY 1.02354 4 1PZ 0.97916 5 2 C 1S 1.11371 6 1PX 1.00643 7 1PY 1.05580 8 1PZ 1.01900 9 3 C 1S 1.09163 10 1PX 0.92990 11 1PY 0.94513 12 1PZ 0.93483 13 4 C 1S 1.08975 14 1PX 0.96373 15 1PY 0.95570 16 1PZ 0.97491 17 5 C 1S 1.11323 18 1PX 0.98570 19 1PY 1.05543 20 1PZ 0.99379 21 6 C 1S 1.10741 22 1PX 1.04904 23 1PY 0.97610 24 1PZ 1.02345 25 7 H 1S 0.85363 26 8 H 1S 0.84395 27 9 C 1S 1.12429 28 1PX 1.07145 29 1PY 1.15835 30 1PZ 1.07425 31 10 C 1S 1.12737 32 1PX 1.08532 33 1PY 1.06742 34 1PZ 1.03718 35 11 H 1S 0.84957 36 12 H 1S 0.85088 37 13 S 1S 1.90056 38 1PX 0.77067 39 1PY 0.78980 40 1PZ 0.86043 41 1D 0 0.07221 42 1D+1 0.01802 43 1D-1 0.14855 44 1D+2 0.19331 45 1D-2 0.10154 46 14 O 1S 1.86997 47 1PX 1.58911 48 1PY 1.46513 49 1PZ 1.65806 50 15 O 1S 1.86967 51 1PX 1.58445 52 1PY 1.48201 53 1PZ 1.63564 54 16 H 1S 0.83448 55 17 H 1S 0.83911 56 18 H 1S 0.84392 57 19 H 1S 0.83480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984098 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843951 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.428340 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.317293 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849569 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.855093 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.582264 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.571775 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834479 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839113 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834800 Mulliken charges: 1 1 C -0.110234 2 C -0.194933 3 C 0.098516 4 C 0.015902 5 C -0.148146 6 C -0.155991 7 H 0.146371 8 H 0.156049 9 C -0.428340 10 C -0.317293 11 H 0.150431 12 H 0.149115 13 S 1.144907 14 O -0.582264 15 O -0.571775 16 H 0.165521 17 H 0.160887 18 H 0.156076 19 H 0.165200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036137 2 C -0.038884 3 C 0.098516 4 C 0.015902 5 C 0.002286 6 C -0.006876 9 C -0.101932 10 C 0.003983 13 S 1.144907 14 O -0.582264 15 O -0.571775 APT charges: 1 1 C -0.110234 2 C -0.194933 3 C 0.098516 4 C 0.015902 5 C -0.148146 6 C -0.155991 7 H 0.146371 8 H 0.156049 9 C -0.428340 10 C -0.317293 11 H 0.150431 12 H 0.149115 13 S 1.144907 14 O -0.582264 15 O -0.571775 16 H 0.165521 17 H 0.160887 18 H 0.156076 19 H 0.165200 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036137 2 C -0.038884 3 C 0.098516 4 C 0.015902 5 C 0.002286 6 C -0.006876 9 C -0.101932 10 C 0.003983 13 S 1.144907 14 O -0.582264 15 O -0.571775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4870 Tot= 1.5155 N-N= 3.286126014727D+02 E-N=-5.858654831301D+02 KE=-3.419244773422D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186585 -0.900259 2 O -1.118432 -0.876745 3 O -1.090178 -1.102916 4 O -1.012782 -1.021409 5 O -0.990305 -1.004770 6 O -0.903026 -0.910482 7 O -0.835892 -0.853325 8 O -0.767331 -0.773587 9 O -0.736708 -0.591694 10 O -0.719908 -0.730430 11 O -0.628088 -0.624170 12 O -0.605575 -0.577668 13 O -0.592987 -0.610866 14 O -0.561120 -0.389395 15 O -0.545102 -0.375467 16 O -0.541245 -0.364183 17 O -0.527350 -0.524740 18 O -0.523643 -0.498034 19 O -0.508408 -0.528913 20 O -0.490998 -0.489698 21 O -0.486547 -0.488189 22 O -0.448598 -0.439940 23 O -0.440319 -0.277728 24 O -0.439985 -0.267632 25 O -0.426815 -0.437821 26 O -0.400577 -0.415473 27 O -0.396965 -0.417466 28 O -0.352037 -0.246089 29 O -0.319188 -0.357136 30 V -0.029762 -0.303914 31 V -0.012897 -0.125664 32 V 0.015313 -0.084251 33 V 0.037178 -0.269285 34 V 0.039725 -0.271063 35 V 0.093520 -0.238247 36 V 0.112247 -0.001174 37 V 0.139542 -0.219981 38 V 0.143171 -0.214107 39 V 0.153848 -0.228985 40 V 0.167957 -0.197116 41 V 0.189377 -0.200893 42 V 0.195733 -0.207099 43 V 0.199062 -0.219262 44 V 0.211059 -0.213868 45 V 0.214468 -0.225750 46 V 0.217046 -0.239016 47 V 0.220455 -0.235871 48 V 0.222879 -0.244160 49 V 0.224875 -0.204111 50 V 0.226676 -0.227200 51 V 0.227914 -0.236944 52 V 0.238843 -0.245344 53 V 0.305158 -0.043515 54 V 0.313300 -0.115904 55 V 0.316777 -0.086960 56 V 0.328116 -0.093472 57 V 0.354039 -0.040206 Total kinetic energy from orbitals=-3.419244773422D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.541 17.859 120.050 34.989 10.024 44.917 This type of calculation cannot be archived. THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 4 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:56:36 2018.