Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51592 -1.17038 -0.23124 C -1.42834 -1.40177 0.54145 C -0.48973 -0.33541 0.8808 C -0.76232 0.99844 0.35258 C -1.93512 1.17396 -0.49846 C -2.77825 0.14967 -0.7671 H 0.90966 -1.62796 1.87075 H -3.22027 -1.96537 -0.47664 H -1.21587 -2.39376 0.939 C 0.67837 -0.62132 1.54604 C 0.12999 2.0215 0.52529 H -2.10869 2.17217 -0.90139 H -3.66109 0.28015 -1.38913 H 0.88691 2.04137 1.30177 S 2.06524 -0.27972 -0.28951 O 1.767 1.13223 -0.44868 O 1.81662 -1.38185 -1.15936 H 0.05936 2.94922 -0.02952 H 1.24523 0.12842 2.08552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515920 -1.170383 -0.231235 2 6 0 -1.428343 -1.401774 0.541447 3 6 0 -0.489731 -0.335412 0.880798 4 6 0 -0.762318 0.998442 0.352581 5 6 0 -1.935123 1.173960 -0.498461 6 6 0 -2.778252 0.149674 -0.767104 7 1 0 0.909659 -1.627960 1.870750 8 1 0 -3.220274 -1.965371 -0.476643 9 1 0 -1.215866 -2.393758 0.938998 10 6 0 0.678368 -0.621318 1.546041 11 6 0 0.129991 2.021501 0.525288 12 1 0 -2.108692 2.172173 -0.901393 13 1 0 -3.661088 0.280148 -1.389133 14 1 0 0.886910 2.041370 1.301769 15 16 0 2.065236 -0.279715 -0.289512 16 8 0 1.767004 1.132233 -0.448675 17 8 0 1.816615 -1.381850 -1.159362 18 1 0 0.059360 2.949221 -0.029518 19 1 0 1.245233 0.128417 2.085523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457486 1.460575 0.000000 4 C 2.849520 2.498059 1.460302 0.000000 5 C 2.429955 2.823586 2.503940 1.459641 0.000000 6 C 1.448628 2.437530 2.861506 2.457253 1.353587 7 H 4.045035 2.698974 2.146853 3.463861 4.642919 8 H 1.090113 2.136625 3.457640 3.938699 3.392269 9 H 2.134533 1.089599 2.183449 3.472263 3.913085 10 C 3.696439 2.461006 1.374316 2.474580 3.772711 11 C 4.214415 3.761313 2.462820 1.368464 2.455826 12 H 3.433311 3.913791 3.476381 2.182388 1.090371 13 H 2.180866 3.397227 3.948292 3.457222 2.138025 14 H 4.923892 4.218261 2.778750 2.169933 3.457904 15 S 4.667299 3.762260 2.810798 3.168758 4.261420 16 O 4.867521 4.196639 3.002388 2.656573 3.702697 17 O 4.435876 3.663728 3.252156 3.821342 4.587428 18 H 4.862499 4.633618 3.452389 2.150975 2.710982 19 H 4.604402 3.445818 2.162545 2.791110 4.229042 6 7 8 9 10 6 C 0.000000 7 H 4.870210 0.000000 8 H 2.180176 4.762399 0.000000 9 H 3.438151 2.443863 2.491025 0.000000 10 C 4.230046 1.082709 4.593162 2.664239 0.000000 11 C 3.692139 3.966953 5.303140 4.634328 2.885680 12 H 2.134677 5.588938 4.305264 5.003189 4.643407 13 H 1.087816 5.929540 2.463597 4.306864 5.315897 14 H 4.614343 3.713252 6.007136 4.921751 2.681989 15 S 4.885882 2.796400 5.550952 4.091949 2.325801 16 O 4.661134 3.705865 5.871020 4.822423 2.870359 17 O 4.859242 3.172494 5.116332 3.824005 3.032032 18 H 4.053830 5.028381 5.925296 5.577782 3.951494 19 H 4.932176 1.800999 5.557823 3.705792 1.083734 11 12 13 14 15 11 C 0.000000 12 H 2.658914 0.000000 13 H 4.590163 2.495512 0.000000 14 H 1.084548 3.720842 5.570201 0.000000 15 S 3.115232 4.879327 5.857764 3.050912 0.000000 16 O 2.102192 4.038248 5.574468 2.159896 1.451851 17 O 4.155183 5.301477 5.728897 4.317401 1.425887 18 H 1.083265 2.462604 4.776425 1.811452 3.810140 19 H 2.694785 4.934310 6.014004 2.098107 2.545539 16 17 18 19 16 O 0.000000 17 O 2.613073 0.000000 18 H 2.528475 4.808604 0.000000 19 H 2.775257 3.624453 3.719762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575212 0.8108501 0.6890037 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.754399772250 -2.211703340585 -0.436970822338 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 -2.699177093824 -2.648968960200 1.023186545473 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 -0.925457468784 -0.633836821683 1.664466998393 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 -1.440572246169 1.886781939571 0.666281529659 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 -3.656852503448 2.218462890962 -0.941954777924 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 -5.250135408142 0.282842869214 -1.449616475441 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.719006384315 -3.076398555293 3.535205163096 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.085435932852 -3.714012939516 -0.900724733157 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.297653754287 -4.523547048404 1.774449059327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.281929737313 -1.174120861432 2.921594080213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.245647389740 3.820083267354 0.992650460891 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.984850378607 4.104812083249 -1.703385908100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.918453668394 0.529402996676 -2.625080932154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.676017004518 3.857630235889 2.459986898280 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.902730439776 -0.528584745260 -0.547098392184 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.339153635713 2.139610288616 -0.847872872672 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 3.432904838892 -2.611318056728 -2.190876668875 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.112174143248 5.573219995355 -0.055780935991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.353149341632 0.242672960807 3.941067313834 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 341.0710770776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825794553E-02 A.U. after 23 cycles NFock= 22 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=2.88D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-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=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.04D-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=2.52D-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 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 1 1 C 1S 0.01746 0.28010 -0.16948 0.37495 -0.15785 2 1PX 0.00949 0.07615 -0.03877 0.01541 -0.08766 3 1PY 0.00541 0.07243 -0.03902 0.06646 0.07894 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07870 5 2 C 1S 0.03680 0.30290 -0.16244 0.15011 -0.36704 6 1PX 0.01454 -0.00718 0.01902 -0.15418 -0.04009 7 1PY 0.01571 0.10458 -0.04560 -0.00644 -0.01962 8 1PZ 0.00064 -0.03300 0.02466 -0.09603 -0.01964 9 3 C 1S 0.09729 0.38041 -0.12689 -0.27185 -0.31009 10 1PX 0.03426 -0.03682 0.04717 -0.15043 -0.04020 11 1PY 0.00678 0.03575 0.01150 -0.08261 0.18561 12 1PZ -0.00918 -0.04393 0.02572 -0.06008 -0.06056 13 4 C 1S 0.06824 0.38382 -0.10978 -0.27896 0.29194 14 1PX 0.02355 -0.01059 0.04876 -0.16613 -0.03747 15 1PY -0.01772 -0.05937 0.03626 -0.04587 0.19158 16 1PZ 0.00482 -0.00586 0.01389 -0.08311 -0.08856 17 5 C 1S 0.02356 0.30719 -0.15158 0.14480 0.38242 18 1PX 0.01037 0.03225 0.00482 -0.13185 0.03099 19 1PY -0.00768 -0.09032 0.05333 -0.10970 0.01344 20 1PZ 0.00675 0.04648 -0.01385 -0.05440 0.01745 21 6 C 1S 0.01506 0.27685 -0.16414 0.36621 0.17685 22 1PX 0.00851 0.09257 -0.04632 0.03898 0.04935 23 1PY -0.00031 -0.00297 0.00638 -0.04774 0.13494 24 1PZ 0.00494 0.06168 -0.03274 0.03948 -0.00470 25 7 H 1S 0.03502 0.05692 -0.01693 -0.10546 -0.14021 26 8 H 1S 0.00366 0.08041 -0.05204 0.14334 -0.06406 27 9 H 1S 0.01327 0.09186 -0.05036 0.03758 -0.16768 28 10 C 1S 0.09889 0.18259 -0.02671 -0.30854 -0.30697 29 1PX 0.00115 -0.08343 0.03501 0.07192 0.09608 30 1PY 0.01574 0.03650 0.01515 -0.05438 0.02746 31 1PZ -0.04587 -0.04850 0.01272 0.04135 0.04127 32 11 C 1S 0.04411 0.20575 -0.00360 -0.33860 0.31390 33 1PX 0.00053 -0.05322 0.03967 0.04415 -0.08905 34 1PY -0.02951 -0.08542 0.00443 0.08565 -0.03161 35 1PZ -0.00119 -0.01000 0.00106 -0.01452 -0.04011 36 12 H 1S 0.00665 0.09596 -0.04543 0.03478 0.17745 37 13 H 1S 0.00299 0.07870 -0.04978 0.13845 0.07091 38 14 H 1S 0.02622 0.08195 0.01765 -0.15050 0.09579 39 15 S 1S 0.62510 -0.05908 0.05839 0.03925 -0.00588 40 1PX -0.12202 -0.02337 -0.01396 0.03445 0.01737 41 1PY 0.01088 0.16732 0.42109 0.08151 -0.00053 42 1PZ -0.18342 0.09992 0.09847 -0.05420 -0.04743 43 1D 0 -0.02555 -0.00855 -0.03375 -0.01126 -0.00118 44 1D+1 0.01122 -0.00767 -0.00704 0.00484 0.00460 45 1D-1 0.04965 -0.02978 -0.05365 -0.00611 0.00756 46 1D+2 -0.08186 0.00794 -0.02464 -0.01972 -0.00525 47 1D-2 -0.00388 -0.01391 -0.03385 -0.00482 -0.00161 48 16 O 1S 0.39516 0.16933 0.59361 0.15457 0.03068 49 1PX 0.02483 -0.01495 0.04287 0.05882 -0.02203 50 1PY -0.23577 -0.03173 -0.17854 -0.06516 0.01471 51 1PZ 0.00740 0.03346 0.04022 -0.03092 0.00265 52 17 O 1S 0.47503 -0.28211 -0.47883 -0.02386 0.05902 53 1PX 0.02958 -0.02668 -0.03270 0.00837 0.00905 54 1PY 0.22474 -0.07532 -0.09049 0.00981 0.01409 55 1PZ 0.14914 -0.05990 -0.10119 -0.01355 -0.00149 56 18 H 1S 0.01080 0.06887 -0.00172 -0.11765 0.14622 57 19 H 1S 0.04547 0.07305 0.00801 -0.13941 -0.09549 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 1 1 C 1S 0.30197 0.27562 0.10352 -0.14671 0.19186 2 1PX 0.08454 -0.16798 -0.14109 0.00148 -0.04895 3 1PY -0.14294 0.05072 0.14544 0.10899 -0.12680 4 1PZ 0.09580 -0.12553 -0.13066 -0.02709 0.00517 5 2 C 1S 0.28023 -0.19862 -0.29887 0.04882 -0.12709 6 1PX -0.16270 -0.12116 -0.01988 0.15541 -0.18489 7 1PY -0.05306 -0.07503 0.18800 0.06591 -0.06192 8 1PZ -0.08804 -0.06444 -0.06078 0.09162 -0.09875 9 3 C 1S -0.13623 -0.18336 0.20351 0.16189 -0.13086 10 1PX -0.14824 0.22230 -0.01389 -0.04679 0.09441 11 1PY 0.01982 -0.00046 0.30602 -0.09983 0.13127 12 1PZ -0.08511 0.12751 -0.08083 0.02863 0.05400 13 4 C 1S 0.10874 -0.20002 0.21736 -0.14596 0.16049 14 1PX 0.13710 0.17435 0.10152 0.08215 -0.11972 15 1PY 0.14114 0.14437 -0.25718 -0.06352 0.03452 16 1PZ 0.04178 0.06556 0.14590 0.06739 -0.08924 17 5 C 1S -0.30087 -0.17135 -0.28633 -0.07357 0.10645 18 1PX 0.13929 -0.14446 0.05278 -0.15102 0.18577 19 1PY 0.06888 -0.04310 -0.17300 -0.07637 0.08881 20 1PZ 0.07016 -0.08821 0.08593 -0.08112 0.10139 21 6 C 1S -0.26354 0.30229 0.10908 0.16774 -0.18833 22 1PX -0.03390 -0.11960 -0.06554 -0.05358 0.07101 23 1PY -0.20569 -0.15388 -0.22696 0.06310 -0.09177 24 1PZ 0.03406 -0.03769 0.02127 -0.05285 0.07416 25 7 H 1S -0.14838 0.15596 -0.17929 -0.06044 0.15030 26 8 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16357 27 9 H 1S 0.11608 -0.07446 -0.25269 0.02444 -0.06671 28 10 C 1S -0.33196 0.31798 -0.16508 -0.09029 0.23978 29 1PX 0.02962 0.09548 -0.07801 -0.16674 0.10617 30 1PY 0.00324 0.02333 0.14305 -0.01667 0.00491 31 1PZ 0.01045 0.05888 -0.08022 -0.02334 0.13809 32 11 C 1S 0.36732 0.27437 -0.15001 0.12057 -0.20913 33 1PX -0.01720 0.09138 -0.02584 0.14440 -0.10424 34 1PY -0.00266 0.05761 -0.17516 0.07418 -0.11821 35 1PZ -0.00293 0.05005 0.04923 0.02345 -0.07173 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04264 0.05750 37 13 H 1S -0.12720 0.19356 0.05818 0.12449 -0.15391 38 14 H 1S 0.15468 0.19280 -0.06940 0.12463 -0.16436 39 15 S 1S -0.04027 0.03296 -0.00675 -0.41636 -0.31010 40 1PX 0.01672 -0.03054 -0.00520 -0.01563 -0.02094 41 1PY 0.00274 -0.03439 0.01495 -0.00277 -0.00062 42 1PZ -0.05380 0.07899 -0.02591 -0.08780 -0.00340 43 1D 0 -0.00179 0.00711 -0.00204 -0.00189 0.00133 44 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01052 0.00029 -0.00765 -0.00642 47 1D-2 -0.00227 0.00062 -0.00224 -0.00005 0.00124 48 16 O 1S 0.05736 -0.05196 -0.03177 0.41805 0.29719 49 1PX -0.03529 -0.04912 0.00435 -0.07438 -0.01833 50 1PY 0.03724 0.03400 -0.03262 0.25315 0.15715 51 1PZ 0.00902 0.05790 -0.01114 -0.02175 -0.04154 52 17 O 1S 0.06575 -0.01844 -0.00149 0.40033 0.31359 53 1PX 0.00669 -0.00848 -0.00029 -0.03162 -0.03587 54 1PY 0.00565 -0.00716 0.00765 -0.14183 -0.15205 55 1PZ -0.01139 0.02218 -0.01041 -0.13653 -0.11191 56 18 H 1S 0.16780 0.13578 -0.17392 0.08554 -0.13452 57 19 H 1S -0.13514 0.20960 -0.07437 -0.10496 0.18002 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 1 1 C 1S -0.03722 -0.02566 0.18475 0.01440 -0.02113 2 1PX 0.25919 0.12178 -0.10284 -0.04062 -0.13823 3 1PY 0.22765 -0.24828 -0.12719 -0.01221 -0.11629 4 1PZ 0.11134 0.14848 -0.04247 0.07600 -0.02678 5 2 C 1S -0.00626 0.07847 -0.18114 -0.00671 -0.00799 6 1PX -0.11167 -0.19924 -0.05127 -0.07863 0.04866 7 1PY 0.22493 -0.20038 0.18740 0.05299 -0.05416 8 1PZ -0.12770 -0.07262 -0.10224 0.08093 0.08927 9 3 C 1S -0.10233 -0.02700 0.20188 0.05872 0.02354 10 1PX -0.15137 0.08174 0.16014 -0.10864 -0.12601 11 1PY 0.05277 0.27294 -0.03033 0.07559 0.08726 12 1PZ -0.09879 -0.01188 0.05976 0.20843 -0.02670 13 4 C 1S -0.09190 -0.02705 -0.21222 -0.01087 0.06886 14 1PX -0.11658 0.17181 -0.10938 -0.11290 -0.09378 15 1PY -0.15453 -0.16606 -0.14007 0.01970 -0.13599 16 1PZ -0.02320 0.17011 -0.05945 0.21462 0.02854 17 5 C 1S -0.00553 0.08365 0.17286 0.01099 0.01842 18 1PX -0.00731 -0.23837 -0.00761 -0.08590 0.03998 19 1PY -0.27419 0.02791 0.20119 0.05564 0.01569 20 1PZ 0.07682 -0.16301 -0.07584 0.05896 0.05473 21 6 C 1S -0.03864 -0.03061 -0.19099 -0.01712 -0.01862 22 1PX 0.30358 0.01621 0.14037 -0.04002 -0.10137 23 1PY 0.00748 0.30609 -0.03169 0.03905 0.03078 24 1PZ 0.20134 -0.07350 0.09180 0.05565 -0.04735 25 7 H 1S 0.07794 -0.21219 -0.17340 -0.02486 0.06879 26 8 H 1S -0.25521 0.03181 0.21012 0.02047 0.12013 27 9 H 1S -0.17610 0.10699 -0.24336 -0.02859 0.06258 28 10 C 1S 0.06815 -0.05980 -0.02750 0.04058 -0.01654 29 1PX 0.25318 0.06649 -0.26010 -0.09833 0.07594 30 1PY 0.02629 0.32436 0.11967 0.11904 -0.06311 31 1PZ 0.14564 -0.02004 -0.21406 0.22724 0.09515 32 11 C 1S 0.06468 -0.05334 0.01698 0.04898 -0.03262 33 1PX 0.22172 0.17249 0.20533 -0.07220 0.13478 34 1PY 0.15023 -0.20818 0.29051 0.13090 -0.00041 35 1PZ 0.09532 0.21584 -0.00986 0.19814 0.06713 36 12 H 1S -0.18347 0.11599 0.24063 0.03709 -0.00018 37 13 H 1S -0.25332 0.02633 -0.21260 -0.00551 0.07174 38 14 H 1S 0.19351 0.16450 0.10390 0.08835 0.09170 39 15 S 1S 0.03076 -0.00742 0.01932 -0.00652 0.07340 40 1PX 0.00194 -0.06358 -0.04083 0.39701 0.22159 41 1PY -0.03505 0.00452 -0.02773 0.18237 -0.30993 42 1PZ 0.08732 0.08980 -0.00879 -0.21480 -0.00524 43 1D 0 0.00268 -0.00281 0.00172 0.01157 0.01562 44 1D+1 -0.00336 -0.00291 0.00068 -0.01492 -0.01174 45 1D-1 0.01246 0.01549 0.00858 -0.01637 0.06065 46 1D+2 0.00076 0.00394 0.00911 -0.03263 -0.01036 47 1D-2 0.00189 -0.00698 0.00375 0.00079 0.02737 48 16 O 1S 0.01549 -0.02771 0.00335 -0.09500 0.27022 49 1PX -0.02261 -0.07664 -0.04019 0.45808 0.05693 50 1PY 0.06266 -0.00546 0.04557 -0.12536 0.48179 51 1PZ 0.09604 0.13703 0.01607 -0.15934 -0.00969 52 17 O 1S 0.00678 0.05632 -0.05068 0.08549 -0.25813 53 1PX 0.00316 -0.04407 -0.01654 0.29439 0.30354 54 1PY -0.02291 -0.05177 0.05082 0.00571 0.20696 55 1PZ 0.04024 0.00121 0.03798 -0.26849 0.35885 56 18 H 1S 0.07238 -0.22063 0.18056 0.03605 -0.04280 57 19 H 1S 0.18852 0.14151 -0.11895 0.11837 0.02547 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S -0.02188 0.03192 0.05402 -0.04945 0.00716 2 1PX -0.17884 0.23987 0.09807 0.13000 -0.09939 3 1PY -0.04134 0.11242 0.13245 0.02556 0.33995 4 1PZ -0.10210 0.12751 0.00211 0.02968 -0.01320 5 2 C 1S 0.02372 0.05970 -0.02719 0.05495 0.06996 6 1PX 0.18501 -0.11657 -0.03908 -0.06140 0.08360 7 1PY 0.06858 0.40591 0.02052 -0.12804 -0.03326 8 1PZ 0.10018 -0.17736 -0.07191 -0.05217 0.21985 9 3 C 1S 0.03922 0.04625 -0.03072 0.01776 -0.04979 10 1PX -0.21352 -0.15754 0.19026 0.15534 -0.01945 11 1PY -0.03508 -0.03186 -0.13940 0.07393 -0.14790 12 1PZ -0.14801 -0.08093 0.08458 0.01874 0.20628 13 4 C 1S 0.02351 -0.04403 -0.02538 -0.00999 -0.05470 14 1PX -0.17801 0.17288 0.15881 -0.01753 -0.13870 15 1PY -0.12341 0.06526 0.24174 -0.02033 0.22693 16 1PZ -0.05138 0.06964 0.03775 -0.13002 0.01347 17 5 C 1S 0.01952 -0.06579 0.01687 -0.06877 0.04244 18 1PX 0.14727 -0.06060 -0.08306 0.07904 0.08203 19 1PY 0.17201 0.40636 -0.01134 -0.10189 0.18463 20 1PZ 0.06754 -0.17331 -0.05846 0.00146 0.14725 21 6 C 1S -0.03617 -0.03058 0.01377 0.05910 0.02611 22 1PX -0.20447 -0.23927 0.18040 -0.03952 -0.03060 23 1PY -0.11154 -0.06661 -0.04211 0.00140 -0.28756 24 1PZ -0.09221 -0.14966 0.11795 -0.08922 0.20255 25 7 H 1S 0.00476 0.02790 0.00607 -0.28426 -0.27247 26 8 H 1S 0.11434 -0.17791 -0.09176 -0.11142 -0.13529 27 9 H 1S 0.02157 -0.29555 -0.05246 0.08175 0.12640 28 10 C 1S -0.06371 0.02047 -0.01738 0.02972 -0.02586 29 1PX 0.20488 0.13083 -0.18694 -0.00450 -0.06016 30 1PY 0.00229 0.02108 -0.13460 0.43039 0.38997 31 1PZ 0.02489 0.09372 -0.20404 -0.08185 0.05973 32 11 C 1S -0.02746 -0.02140 0.01520 -0.03225 -0.04343 33 1PX 0.13829 -0.10993 -0.10611 -0.15892 0.01852 34 1PY 0.10638 -0.08586 -0.26452 0.25758 -0.12937 35 1PZ 0.09400 -0.08813 0.07931 -0.37957 0.16316 36 12 H 1S 0.09197 0.29318 0.02072 -0.10803 0.09914 37 13 H 1S 0.13008 0.17891 -0.15494 0.09491 -0.07940 38 14 H 1S 0.12425 -0.11242 -0.01190 -0.27507 0.09295 39 15 S 1S 0.07591 -0.00163 0.08328 0.05296 -0.02538 40 1PX 0.04406 0.00851 0.24928 0.12857 -0.11604 41 1PY 0.07915 -0.05539 -0.06363 -0.05501 -0.05342 42 1PZ 0.34109 -0.00644 0.24249 0.13874 -0.02373 43 1D 0 -0.04885 0.00611 -0.04645 -0.01243 0.00827 44 1D+1 -0.01744 0.00048 -0.03379 -0.02086 0.01475 45 1D-1 0.01018 0.00269 0.02953 0.00885 0.02579 46 1D+2 -0.04062 0.00250 -0.05449 -0.01558 0.00858 47 1D-2 -0.00595 0.00168 0.00108 0.00288 0.00701 48 16 O 1S -0.08586 0.05082 0.05643 0.05391 0.03586 49 1PX 0.12499 -0.02922 0.23404 0.11593 -0.12709 50 1PY -0.12775 0.06854 0.09114 0.10267 0.05876 51 1PZ 0.40038 -0.05071 0.28475 0.05792 0.02338 52 17 O 1S 0.20928 -0.04068 0.06777 0.02798 -0.06074 53 1PX -0.03634 0.03006 0.24957 0.14143 -0.10620 54 1PY -0.37231 0.03575 -0.27009 -0.14099 0.12747 55 1PZ 0.02253 0.05631 0.17369 0.10454 0.08072 56 18 H 1S 0.01215 -0.01749 -0.18815 0.29789 -0.17249 57 19 H 1S 0.07315 0.09724 -0.20762 0.17876 0.18934 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 1 1 C 1S -0.00160 -0.03049 -0.00690 0.01486 0.00819 2 1PX -0.11093 0.28670 -0.07769 -0.02789 -0.05015 3 1PY -0.03917 0.07536 0.01406 0.31424 0.07627 4 1PZ 0.32495 0.08936 0.24461 -0.01799 0.02492 5 2 C 1S -0.02772 -0.00487 -0.00717 -0.01802 -0.00693 6 1PX -0.25195 -0.22483 -0.18210 -0.06708 -0.02077 7 1PY 0.09024 -0.15397 0.06935 -0.30209 -0.05379 8 1PZ 0.17336 -0.21062 0.14169 0.10404 0.06663 9 3 C 1S 0.02289 -0.05793 -0.00771 0.00235 0.01046 10 1PX -0.08805 0.26410 0.00402 0.03825 -0.01317 11 1PY 0.08951 0.09180 -0.01480 0.34544 0.09016 12 1PZ 0.21225 0.04244 0.10931 -0.05557 -0.02373 13 4 C 1S 0.02273 0.06338 0.00121 0.01130 0.01117 14 1PX -0.14891 -0.27710 -0.01819 0.11968 0.10692 15 1PY 0.06829 -0.04888 -0.01540 -0.28997 -0.06178 16 1PZ 0.27283 -0.08619 -0.15346 0.15405 0.04639 17 5 C 1S -0.03332 0.00304 0.00503 -0.01064 -0.01873 18 1PX -0.22463 0.26385 0.03549 -0.10723 -0.08856 19 1PY -0.01645 0.07985 -0.01484 0.25279 0.05091 20 1PZ 0.25866 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0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848905 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808458 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645432 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621909 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852577 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826681 Mulliken charges: 1 1 C -0.058253 2 C -0.243064 3 C 0.191637 4 C -0.142119 5 C -0.079188 6 C -0.209121 7 H 0.173597 8 H 0.142539 9 H 0.161782 10 C -0.529730 11 C -0.101228 12 H 0.143507 13 H 0.153605 14 H 0.151095 15 S 1.191542 16 O -0.645432 17 O -0.621909 18 H 0.147423 19 H 0.173319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084286 2 C -0.081283 3 C 0.191637 4 C -0.142119 5 C 0.064319 6 C -0.055516 10 C -0.182814 11 C 0.197290 15 S 1.191542 16 O -0.645432 17 O -0.621909 APT charges: 1 1 C -0.058253 2 C -0.243064 3 C 0.191637 4 C -0.142119 5 C -0.079188 6 C -0.209121 7 H 0.173597 8 H 0.142539 9 H 0.161782 10 C -0.529730 11 C -0.101228 12 H 0.143507 13 H 0.153605 14 H 0.151095 15 S 1.191542 16 O -0.645432 17 O -0.621909 18 H 0.147423 19 H 0.173319 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084286 2 C -0.081283 3 C 0.191637 4 C -0.142119 5 C 0.064319 6 C -0.055516 10 C -0.182814 11 C 0.197290 15 S 1.191542 16 O -0.645432 17 O -0.621909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4320 Y= 1.3993 Z= 2.4962 Tot= 2.8940 N-N= 3.410710770776D+02 E-N=-6.107221981525D+02 KE=-3.438873432616D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910260 2 O -1.097431 -1.073292 3 O -1.081532 -0.901524 4 O -1.015893 -1.014794 5 O -0.989754 -1.004416 6 O -0.902931 -0.910539 7 O -0.846326 -0.860961 8 O -0.773029 -0.778209 9 O -0.746418 -0.663247 10 O -0.713349 -0.678537 11 O -0.633002 -0.623530 12 O -0.610599 -0.581171 13 O -0.591268 -0.608785 14 O -0.564126 -0.457098 15 O -0.542236 -0.411867 16 O -0.534581 -0.438507 17 O -0.527137 -0.524069 18 O -0.517150 -0.439538 19 O -0.510294 -0.510813 20 O -0.496212 -0.483928 21 O -0.478647 -0.444113 22 O -0.454128 -0.442640 23 O -0.439627 -0.332833 24 O -0.433483 -0.429672 25 O -0.424435 -0.287675 26 O -0.399848 -0.381496 27 O -0.378245 -0.372080 28 O -0.341863 -0.293136 29 O -0.310606 -0.335637 30 V -0.035450 -0.293161 31 V -0.008146 -0.172491 32 V 0.022670 -0.138755 33 V 0.031837 -0.272297 34 V 0.045138 -0.197293 35 V 0.093217 -0.224193 36 V 0.104186 -0.046773 37 V 0.140935 -0.216698 38 V 0.143120 -0.210917 39 V 0.158675 -0.229716 40 V 0.169295 -0.198200 41 V 0.181690 -0.213909 42 V 0.187309 -0.207649 43 V 0.193707 -0.211956 44 V 0.206818 -0.223395 45 V 0.208158 -0.236814 46 V 0.212824 -0.253405 47 V 0.214351 -0.248240 48 V 0.214698 -0.242282 49 V 0.223199 -0.221069 50 V 0.224988 -0.220822 51 V 0.226768 -0.233542 52 V 0.233138 -0.242234 53 V 0.284548 -0.064584 54 V 0.293985 -0.120919 55 V 0.300027 -0.096036 56 V 0.305179 -0.103161 57 V 0.335955 -0.038826 Total kinetic energy from orbitals=-3.438873432616D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.501 5.265 124.257 19.008 1.588 50.936 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005562 0.000009272 -0.000007312 2 6 0.000010004 0.000002771 0.000004744 3 6 -0.000020200 0.000005843 -0.000026646 4 6 -0.000049849 -0.000040460 0.000009387 5 6 0.000012254 0.000004970 0.000013514 6 6 -0.000003033 -0.000014286 0.000001815 7 1 0.000000955 0.000002577 -0.000007161 8 1 -0.000000131 0.000000103 0.000000113 9 1 -0.000000704 0.000000443 0.000001540 10 6 0.000028843 0.000014178 -0.000006965 11 6 0.000086223 0.000009449 -0.000030553 12 1 -0.000000111 -0.000000168 0.000000476 13 1 0.000000235 -0.000000078 -0.000000352 14 1 -0.000007054 -0.000001408 0.000011445 15 16 -0.000006317 -0.000054694 0.000022880 16 8 -0.000019774 0.000054555 0.000012946 17 8 -0.000000577 0.000000658 0.000001843 18 1 -0.000021023 0.000009850 -0.000001558 19 1 -0.000004178 -0.000003575 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086223 RMS 0.000020385 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 0.2659 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 -2.557898 -1.159807 -0.210977 2 6 0 -1.469154 -1.391421 0.562309 3 6 0 -0.531147 -0.325924 0.897435 4 6 0 -0.802127 1.003799 0.370208 5 6 0 -1.973938 1.182987 -0.477718 6 6 0 -2.819539 0.158791 -0.746059 7 1 0 0.876280 -1.619832 1.877681 8 1 0 -3.261973 -1.955423 -0.455373 9 1 0 -1.257368 -2.383428 0.959957 10 6 0 0.648411 -0.612399 1.552238 11 6 0 0.105448 2.021888 0.533540 12 1 0 -2.147554 2.181281 -0.880262 13 1 0 -3.702671 0.291368 -1.367105 14 1 0 0.842838 2.050789 1.329396 15 16 0 2.019114 -0.269702 -0.262704 16 8 0 1.709649 1.146719 -0.420980 17 8 0 1.773292 -1.369921 -1.138421 18 1 0 0.041059 2.944905 -0.030581 19 1 0 1.202080 0.135538 2.108546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355352 0.000000 3 C 2.455944 1.458579 0.000000 4 C 2.846348 2.493774 1.455871 0.000000 5 C 2.429165 2.822063 2.499902 1.457474 0.000000 6 C 1.446883 2.436909 2.858804 2.455614 1.355000 7 H 4.045700 2.698784 2.148471 3.460197 4.639768 8 H 1.090163 2.137282 3.455831 3.935660 3.392513 9 H 2.135349 1.089521 2.182803 3.468192 3.911483 10 C 3.699864 2.463923 1.379199 2.472518 3.771054 11 C 4.215554 3.759106 2.459653 1.373636 2.459725 12 H 3.432083 3.912217 3.472615 2.181814 1.090310 13 H 2.180148 3.397501 3.945600 3.455281 2.138810 14 H 4.923990 4.216935 2.779063 2.173049 3.457307 15 S 4.663046 3.755917 2.802305 3.159396 4.254528 16 O 4.855524 4.184949 2.987986 2.637313 3.684203 17 O 4.434355 3.661475 3.247318 3.813566 4.582096 18 H 4.861664 4.629902 3.447747 2.153947 2.713762 19 H 4.603861 3.443537 2.164211 2.791512 4.227647 6 7 8 9 10 6 C 0.000000 7 H 4.868941 0.000000 8 H 2.179483 4.762447 0.000000 9 H 3.437113 2.444943 2.490941 0.000000 10 C 4.231262 1.082940 4.596228 2.668208 0.000000 11 C 3.696492 3.957654 5.304383 4.630973 2.876113 12 H 2.135425 5.585542 4.305204 5.001541 4.641026 13 H 1.087748 5.928584 2.464455 4.306885 5.317073 14 H 4.615211 3.711495 6.007047 4.920329 2.679558 15 S 4.881578 2.776719 5.546950 4.086327 2.300061 16 O 4.647066 3.692175 5.860162 4.813742 2.848563 17 O 4.856439 3.156574 5.115003 3.822994 3.013111 18 H 4.056767 5.017558 5.924836 5.572990 3.940635 19 H 4.931808 1.800214 5.556398 3.703151 1.084176 11 12 13 14 15 11 C 0.000000 12 H 2.664631 0.000000 13 H 4.594444 2.495431 0.000000 14 H 1.085342 3.720492 5.570308 0.000000 15 S 3.089905 4.873379 5.854343 3.050097 0.000000 16 O 2.061672 4.019860 5.560574 2.152329 1.458448 17 O 4.132981 5.296293 5.726984 4.319389 1.427512 18 H 1.083669 2.468826 4.779442 1.814340 3.781572 19 H 2.691015 4.933364 6.013402 2.098646 2.540589 16 17 18 19 16 O 0.000000 17 O 2.617680 0.000000 18 H 2.483964 4.779714 0.000000 19 H 2.771031 3.624291 3.717038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663399 0.8142137 0.6911054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4368396394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.078115 0.017433 0.037572 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558570099696E-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=9.84D-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=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-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=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153557 0.000246137 -0.000069635 2 6 0.000212285 0.000176469 0.000195265 3 6 -0.000373489 0.000154250 -0.000592831 4 6 -0.000210602 -0.000816516 -0.000278220 5 6 0.000420799 0.000048723 0.000214631 6 6 -0.000029892 -0.000205959 0.000128756 7 1 0.000041888 -0.000005848 -0.000080498 8 1 0.000001557 0.000005625 0.000007724 9 1 0.000001383 0.000008747 0.000006503 10 6 0.001635550 0.000028835 -0.001432188 11 6 0.002505866 -0.000865788 -0.001320058 12 1 0.000022827 -0.000003922 0.000007868 13 1 0.000003501 0.000014381 0.000013472 14 1 -0.000195134 0.000062762 0.000018325 15 16 -0.001212284 -0.000284778 0.001974018 16 8 -0.002442468 0.001337518 0.001157986 17 8 -0.000262796 0.000302622 0.000127084 18 1 0.000136436 -0.000110191 -0.000121583 19 1 -0.000101870 -0.000093067 0.000043380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505866 RMS 0.000727029 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 = 0.000003118 at pt 43 Maximum DWI gradient std dev = 0.070934779 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 0.26582 # 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 -2.558550 -1.158454 -0.211056 2 6 0 -1.468387 -1.390135 0.563334 3 6 0 -0.532012 -0.325319 0.893841 4 6 0 -0.801400 0.999388 0.368095 5 6 0 -1.971516 1.182806 -0.476378 6 6 0 -2.819514 0.158138 -0.745079 7 1 0 0.882499 -1.620147 1.866983 8 1 0 -3.261795 -1.955130 -0.454625 9 1 0 -1.257138 -2.382273 0.960676 10 6 0 0.660146 -0.612100 1.538791 11 6 0 0.123499 2.012746 0.521733 12 1 0 -2.145412 2.181002 -0.878828 13 1 0 -3.702495 0.292999 -1.365728 14 1 0 0.837750 2.052829 1.338729 15 16 0 2.015036 -0.269585 -0.256304 16 8 0 1.694079 1.153401 -0.413064 17 8 0 1.771566 -1.368059 -1.137706 18 1 0 0.061438 2.932320 -0.049054 19 1 0 1.198213 0.133404 2.113832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357134 0.000000 3 C 2.453929 1.455977 0.000000 4 C 2.842406 2.488536 1.450457 0.000000 5 C 2.428271 2.820313 2.494817 1.454630 0.000000 6 C 1.444540 2.436112 2.855251 2.453496 1.356925 7 H 4.046261 2.697976 2.150448 3.456030 4.636086 8 H 1.090216 2.138169 3.453456 3.931868 3.392924 9 H 2.136437 1.089424 2.182048 3.463304 3.909635 10 C 3.704116 2.467288 1.385440 2.470534 3.769382 11 C 4.217449 3.757052 2.456564 1.380557 2.464572 12 H 3.430535 3.910399 3.468006 2.181147 1.090230 13 H 2.179126 3.397861 3.942072 3.452749 2.139856 14 H 4.924330 4.215864 2.780245 2.176851 3.455941 15 S 4.659381 3.749890 2.795245 3.151583 4.248585 16 O 4.844619 4.174221 2.974910 2.619416 3.666260 17 O 4.433117 3.659416 3.243604 3.806888 4.577656 18 H 4.860557 4.625906 3.442883 2.157482 2.715936 19 H 4.602964 3.440345 2.166214 2.792128 4.225827 6 7 8 9 10 6 C 0.000000 7 H 4.867245 0.000000 8 H 2.178504 4.762063 0.000000 9 H 3.435740 2.445460 2.490818 0.000000 10 C 4.232891 1.083194 4.599897 2.672771 0.000000 11 C 3.702123 3.947619 5.306367 4.627637 2.865696 12 H 2.136418 5.581798 4.305096 4.999629 4.638692 13 H 1.087679 5.927286 2.465444 4.306856 5.318653 14 H 4.616025 3.711039 6.007172 4.919513 2.678323 15 S 4.877984 2.759530 5.543044 4.080639 2.274953 16 O 4.633929 3.681011 5.850245 4.806020 2.827675 17 O 4.854014 3.143587 5.113313 3.821634 2.995057 18 H 4.059609 5.007024 5.924148 5.568042 3.929709 19 H 4.931138 1.798764 5.554333 3.699615 1.084419 11 12 13 14 15 11 C 0.000000 12 H 2.671674 0.000000 13 H 4.599812 2.495222 0.000000 14 H 1.085929 3.719307 5.570001 0.000000 15 S 3.064685 4.868496 5.851280 3.053481 0.000000 16 O 2.019664 4.001824 5.547149 2.147335 1.467132 17 O 4.110926 5.292030 5.725073 4.325185 1.429263 18 H 1.084096 2.474509 4.781928 1.817169 3.756553 19 H 2.687325 4.932393 6.012466 2.101169 2.539123 16 17 18 19 16 O 0.000000 17 O 2.624666 0.000000 18 H 2.441837 4.754257 0.000000 19 H 2.769743 3.627068 3.715408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745893 0.8173133 0.6929837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7688015100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000214 -0.000115 -0.000107 Rot= 1.000000 0.000020 -0.000001 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.621948073592E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-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=6.27D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294749 0.000489472 -0.000115186 2 6 0.000364314 0.000413736 0.000400237 3 6 -0.000615356 0.000244681 -0.001213458 4 6 -0.000149545 -0.001591064 -0.000682444 5 6 0.000835591 0.000044557 0.000479870 6 6 -0.000047605 -0.000364183 0.000295539 7 1 0.000122890 -0.000007923 -0.000216334 8 1 0.000007346 0.000008501 0.000014550 9 1 0.000006137 0.000024103 0.000013585 10 6 0.003685166 0.000095891 -0.003661834 11 6 0.005720152 -0.002450614 -0.003295619 12 1 0.000051269 -0.000007507 0.000028630 13 1 0.000005684 0.000036489 0.000029764 14 1 -0.000309303 0.000102389 0.000107821 15 16 -0.002956315 -0.000341661 0.004802791 16 8 -0.006041549 0.003040878 0.002997339 17 8 -0.000650992 0.000672896 0.000283255 18 1 0.000440218 -0.000274480 -0.000379317 19 1 -0.000173352 -0.000136162 0.000110810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006041549 RMS 0.001735817 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 = 0.000004478 at pt 68 Maximum DWI gradient std dev = 0.038818535 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.53159 # 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 -2.559349 -1.156995 -0.211303 2 6 0 -1.467536 -1.388758 0.564495 3 6 0 -0.533462 -0.324604 0.890120 4 6 0 -0.801202 0.994667 0.365940 5 6 0 -1.969102 1.182726 -0.474832 6 6 0 -2.819591 0.157199 -0.744109 7 1 0 0.887502 -1.620246 1.857907 8 1 0 -3.261447 -1.954978 -0.454121 9 1 0 -1.256819 -2.381154 0.961189 10 6 0 0.671957 -0.611681 1.525838 11 6 0 0.142139 2.003688 0.510019 12 1 0 -2.143393 2.180662 -0.877509 13 1 0 -3.702210 0.294505 -1.364634 14 1 0 0.830988 2.056212 1.348648 15 16 0 2.011303 -0.269835 -0.250169 16 8 0 1.678590 1.161067 -0.405204 17 8 0 1.769879 -1.366577 -1.137108 18 1 0 0.080113 2.920762 -0.065748 19 1 0 1.193213 0.130929 2.120221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359276 0.000000 3 C 2.451576 1.452911 0.000000 4 C 2.837946 2.482769 1.444620 0.000000 5 C 2.427372 2.818564 2.489217 1.451294 0.000000 6 C 1.441774 2.435257 2.851179 2.451011 1.359245 7 H 4.046852 2.696796 2.152775 3.451877 4.632334 8 H 1.090266 2.139229 3.450652 3.927558 3.393490 9 H 2.137730 1.089320 2.181214 3.458045 3.907780 10 C 3.708958 2.470923 1.392691 2.468991 3.767994 11 C 4.219984 3.755358 2.453948 1.388804 2.470071 12 H 3.428820 3.908570 3.463055 2.180419 1.090139 13 H 2.177878 3.398334 3.938041 3.449776 2.141108 14 H 4.924686 4.214965 2.782132 2.180972 3.453775 15 S 4.656117 3.744060 2.789101 3.144637 4.243116 16 O 4.834371 4.164137 2.962813 2.602254 3.648421 17 O 4.432072 3.657431 3.240485 3.800670 4.573570 18 H 4.859635 4.622163 3.438395 2.161693 2.717978 19 H 4.601790 3.436469 2.168425 2.793069 4.223839 6 7 8 9 10 6 C 0.000000 7 H 4.865422 0.000000 8 H 2.177297 4.761439 0.000000 9 H 3.434171 2.445649 2.490635 0.000000 10 C 4.234943 1.083482 4.603950 2.677694 0.000000 11 C 3.708666 3.937673 5.308955 4.624660 2.855303 12 H 2.137626 5.578148 4.304977 4.997699 4.636751 13 H 1.087621 5.925917 2.466471 4.306801 5.320652 14 H 4.616558 3.711992 6.007299 4.919277 2.678496 15 S 4.874820 2.744180 5.539241 4.075006 2.250534 16 O 4.621281 3.671947 5.840899 4.799062 2.808001 17 O 4.851760 3.132580 5.111451 3.820094 2.977681 18 H 4.062726 4.997307 5.923656 5.563480 3.919385 19 H 4.930281 1.796909 5.551778 3.695480 1.084651 11 12 13 14 15 11 C 0.000000 12 H 2.679592 0.000000 13 H 4.605936 2.494953 0.000000 14 H 1.086541 3.717285 5.569146 0.000000 15 S 3.039831 4.864154 5.848481 3.059388 0.000000 16 O 1.976949 3.983743 5.533936 2.143761 1.477232 17 O 4.089163 5.288100 5.723174 4.333127 1.431010 18 H 1.084610 2.480058 4.784381 1.819829 3.734089 19 H 2.684164 4.931605 6.011333 2.105527 2.539415 16 17 18 19 16 O 0.000000 17 O 2.633060 0.000000 18 H 2.401434 4.731216 0.000000 19 H 2.770297 3.631151 3.714918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823030 0.8202390 0.6947096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0757967012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000156 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749334280749E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=8.60D-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=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-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=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-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 -0.000532528 0.000848154 -0.000229479 2 6 0.000583290 0.000766822 0.000710832 3 6 -0.001092410 0.000376021 -0.002091682 4 6 -0.000255125 -0.002699485 -0.001208545 5 6 0.001373716 0.000059827 0.000931085 6 6 -0.000100325 -0.000672424 0.000515920 7 1 0.000198432 -0.000001320 -0.000367175 8 1 0.000020016 0.000007711 0.000017125 9 1 0.000014494 0.000045488 0.000019184 10 6 0.006425155 0.000272553 -0.006560345 11 6 0.010310290 -0.004615407 -0.006027127 12 1 0.000086715 -0.000015556 0.000054819 13 1 0.000014033 0.000062545 0.000040485 14 1 -0.000490893 0.000191273 0.000281193 15 16 -0.004982589 -0.000798112 0.008421135 16 8 -0.010875341 0.005866498 0.005490475 17 8 -0.001165497 0.000966860 0.000422889 18 1 0.000764482 -0.000471229 -0.000666553 19 1 -0.000295915 -0.000190219 0.000245764 ------------------------------------------------------------------- Cartesian Forces: Max 0.010875341 RMS 0.003113338 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 = 0.000004749 at pt 68 Maximum DWI gradient std dev = 0.017206325 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 0.79741 # 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 -2.560294 -1.155451 -0.211705 2 6 0 -1.466598 -1.387324 0.565772 3 6 0 -0.535409 -0.323898 0.886295 4 6 0 -0.801514 0.989767 0.363738 5 6 0 -1.966719 1.182766 -0.473067 6 6 0 -2.819759 0.155990 -0.743149 7 1 0 0.891637 -1.620168 1.850005 8 1 0 -3.260962 -1.954953 -0.453826 9 1 0 -1.256464 -2.380097 0.961543 10 6 0 0.683756 -0.611140 1.513387 11 6 0 0.161301 1.994731 0.498367 12 1 0 -2.141529 2.180289 -0.876268 13 1 0 -3.701806 0.295889 -1.363838 14 1 0 0.822816 2.060704 1.358666 15 16 0 2.007897 -0.270436 -0.244275 16 8 0 1.663227 1.169620 -0.397389 17 8 0 1.768226 -1.365416 -1.136602 18 1 0 0.096983 2.910276 -0.080720 19 1 0 1.187352 0.128208 2.127249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361766 0.000000 3 C 2.448927 1.449387 0.000000 4 C 2.833091 2.476634 1.438608 0.000000 5 C 2.426499 2.816854 2.483253 1.447479 0.000000 6 C 1.438622 2.434366 2.846688 2.448203 1.361943 7 H 4.047523 2.695319 2.155346 3.447827 4.628531 8 H 1.090304 2.140450 3.447449 3.922840 3.394218 9 H 2.139215 1.089215 2.180261 3.452584 3.905964 10 C 3.714307 2.474764 1.400755 2.467918 3.766844 11 C 4.223142 3.754050 2.451924 1.398245 2.476175 12 H 3.426976 3.906772 3.457918 2.179586 1.090037 13 H 2.176430 3.398935 3.933612 3.446402 2.142557 14 H 4.924952 4.214142 2.784643 2.185231 3.450729 15 S 4.653244 3.738412 2.783784 3.138563 4.238125 16 O 4.824786 4.154689 2.951684 2.585847 3.630758 17 O 4.431209 3.655495 3.237841 3.794927 4.569828 18 H 4.858849 4.618669 3.434373 2.166377 2.719760 19 H 4.600362 3.431981 2.170777 2.794252 4.221599 6 7 8 9 10 6 C 0.000000 7 H 4.863502 0.000000 8 H 2.175879 4.760651 0.000000 9 H 3.432434 2.445648 2.490387 0.000000 10 C 4.237341 1.083819 4.608314 2.682945 0.000000 11 C 3.716053 3.927824 5.312114 4.622089 2.844958 12 H 2.139042 5.574597 4.304859 4.995799 4.635165 13 H 1.087582 5.924507 2.467540 4.306738 5.322995 14 H 4.616700 3.714158 6.007318 4.919535 2.679930 15 S 4.872061 2.730168 5.535556 4.069486 2.226837 16 O 4.609139 3.664566 5.832133 4.792889 2.789540 17 O 4.849649 3.123000 5.109450 3.818448 2.960988 18 H 4.065991 4.988396 5.923297 5.559332 3.909712 19 H 4.929188 1.794750 5.548784 3.690894 1.084929 11 12 13 14 15 11 C 0.000000 12 H 2.688323 0.000000 13 H 4.612751 2.494625 0.000000 14 H 1.087230 3.714374 5.567658 0.000000 15 S 3.015362 4.860370 5.845926 3.067254 0.000000 16 O 1.933641 3.965721 5.520961 2.141039 1.488624 17 O 4.067667 5.284504 5.721261 4.342634 1.432715 18 H 1.085220 2.485299 4.786670 1.822207 3.714198 19 H 2.681407 4.930882 6.009964 2.111433 2.540932 16 17 18 19 16 O 0.000000 17 O 2.642701 0.000000 18 H 2.362897 4.710572 0.000000 19 H 2.772146 3.636077 3.715365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894989 0.8229967 0.6962818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3602752011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000106 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959662076519E-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=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.95D-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=4.28D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=9.96D-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 -0.000883546 0.001322003 -0.000416389 2 6 0.000874762 0.001209901 0.001136805 3 6 -0.001816998 0.000465124 -0.003189802 4 6 -0.000530801 -0.004055901 -0.001906141 5 6 0.002013537 0.000129397 0.001563598 6 6 -0.000194593 -0.001146879 0.000792181 7 1 0.000264983 0.000008210 -0.000517163 8 1 0.000040033 0.000002554 0.000014367 9 1 0.000025000 0.000068663 0.000020260 10 6 0.009753917 0.000515820 -0.009948620 11 6 0.016162502 -0.007283439 -0.009413037 12 1 0.000126518 -0.000026923 0.000082521 13 1 0.000029146 0.000091463 0.000043733 14 1 -0.000754722 0.000342855 0.000499897 15 16 -0.007131464 -0.001766970 0.012685340 16 8 -0.016807771 0.009900143 0.008531124 17 8 -0.001797834 0.001166887 0.000542917 18 1 0.001096099 -0.000679806 -0.000954845 19 1 -0.000468770 -0.000263102 0.000433255 ------------------------------------------------------------------- Cartesian Forces: Max 0.016807771 RMS 0.004818618 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 = 0.000003840 at pt 69 Maximum DWI gradient std dev = 0.009237379 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 1.06325 # 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 -2.561369 -1.153847 -0.212218 2 6 0 -1.465593 -1.385866 0.567147 3 6 0 -0.537671 -0.323340 0.882437 4 6 0 -0.802179 0.984869 0.361429 5 6 0 -1.964371 1.182924 -0.471130 6 6 0 -2.820002 0.154573 -0.742187 7 1 0 0.895199 -1.620010 1.842893 8 1 0 -3.260368 -1.955028 -0.453693 9 1 0 -1.256115 -2.379127 0.961768 10 6 0 0.695434 -0.610531 1.501395 11 6 0 0.180860 1.985820 0.486756 12 1 0 -2.139789 2.179902 -0.875118 13 1 0 -3.701303 0.297183 -1.363295 14 1 0 0.813496 2.066069 1.368315 15 16 0 2.004768 -0.271329 -0.238566 16 8 0 1.647954 1.178941 -0.389622 17 8 0 1.766587 -1.364494 -1.136163 18 1 0 0.112282 2.900740 -0.094172 19 1 0 1.180963 0.125258 2.134463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364540 0.000000 3 C 2.446092 1.445479 0.000000 4 C 2.828061 2.470390 1.432768 0.000000 5 C 2.425684 2.815224 2.477186 1.443284 0.000000 6 C 1.435173 2.433461 2.841978 2.445193 1.364948 7 H 4.048290 2.693639 2.157995 3.444012 4.624747 8 H 1.090322 2.141793 3.443941 3.917922 3.395093 9 H 2.140851 1.089116 2.179155 3.447164 3.904233 10 C 3.720004 2.478709 1.409303 2.467320 3.765886 11 C 4.226806 3.753070 2.450525 1.408536 2.482781 12 H 3.425062 3.905045 3.452826 2.178613 1.089928 13 H 2.174836 3.399656 3.928985 3.442747 2.144162 14 H 4.925004 4.213309 2.787653 2.189342 3.446744 15 S 4.650714 3.732931 2.779092 3.133205 4.233557 16 O 4.815784 4.145819 2.941418 2.569998 3.613246 17 O 4.430491 3.653589 3.235484 3.789571 4.566362 18 H 4.858191 4.615412 3.430874 2.171261 2.721301 19 H 4.598703 3.426986 2.173134 2.795610 4.219111 6 7 8 9 10 6 C 0.000000 7 H 4.861533 0.000000 8 H 2.174298 4.759757 0.000000 9 H 3.430575 2.445566 2.490064 0.000000 10 C 4.239968 1.084239 4.612853 2.688433 0.000000 11 C 3.724102 3.918085 5.315710 4.619881 2.834664 12 H 2.140634 5.571182 4.304758 4.993974 4.633878 13 H 1.087568 5.923099 2.468654 4.306680 5.325569 14 H 4.616312 3.717402 6.007105 4.920198 2.682507 15 S 4.869644 2.717086 5.531978 4.064108 2.203833 16 O 4.597418 3.658537 5.823873 4.787455 2.772265 17 O 4.847637 3.114383 5.107326 3.816743 2.944918 18 H 4.069354 4.980197 5.923049 5.555585 3.900632 19 H 4.927849 1.792382 5.545409 3.685988 1.085311 11 12 13 14 15 11 C 0.000000 12 H 2.697737 0.000000 13 H 4.620105 2.494248 0.000000 14 H 1.088033 3.710505 5.565434 0.000000 15 S 2.991229 4.857065 5.843583 3.076464 0.000000 16 O 1.889829 3.947736 5.508183 2.138612 1.501139 17 O 4.046356 5.281161 5.719316 4.353109 1.434371 18 H 1.085937 2.490243 4.788801 1.824074 3.696535 19 H 2.678961 4.930166 6.008360 2.118670 2.543069 16 17 18 19 16 O 0.000000 17 O 2.653386 0.000000 18 H 2.325977 4.691981 0.000000 19 H 2.774767 3.641333 3.716476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962278 0.8256149 0.6977180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6271261125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126673585240E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=7.08D-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=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-08 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 -0.001323900 0.001855950 -0.000642939 2 6 0.001206313 0.001676570 0.001642549 3 6 -0.002638763 0.000382393 -0.004371666 4 6 -0.000889360 -0.005418509 -0.002781357 5 6 0.002687959 0.000269011 0.002311911 6 6 -0.000321399 -0.001727755 0.001109079 7 1 0.000330744 0.000015507 -0.000668780 8 1 0.000064755 -0.000006633 0.000007295 9 1 0.000033029 0.000088560 0.000017445 10 6 0.013284671 0.000769181 -0.013479921 11 6 0.022722128 -0.010248969 -0.013159357 12 1 0.000166419 -0.000038783 0.000107982 13 1 0.000050001 0.000121726 0.000039716 14 1 -0.001073773 0.000538167 0.000706570 15 16 -0.009214440 -0.003154468 0.017254399 16 8 -0.023318500 0.014793558 0.011836593 17 8 -0.002507587 0.001310716 0.000659091 18 1 0.001401989 -0.000874980 -0.001213298 19 1 -0.000660287 -0.000351241 0.000624687 ------------------------------------------------------------------- Cartesian Forces: Max 0.023318500 RMS 0.006699534 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 = 0.000001523 at pt 71 Maximum DWI gradient std dev = 0.005913714 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 1.32911 # 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 -2.562548 -1.152219 -0.212790 2 6 0 -1.464559 -1.384423 0.568595 3 6 0 -0.540029 -0.323058 0.878618 4 6 0 -0.802997 0.980159 0.358958 5 6 0 -1.962074 1.183191 -0.469072 6 6 0 -2.820295 0.153029 -0.741211 7 1 0 0.898502 -1.619856 1.836163 8 1 0 -3.259696 -1.955180 -0.453673 9 1 0 -1.255815 -2.378263 0.961900 10 6 0 0.706896 -0.609902 1.489761 11 6 0 0.200682 1.976852 0.475138 12 1 0 -2.138144 2.179524 -0.874053 13 1 0 -3.700717 0.298426 -1.362946 14 1 0 0.803338 2.072035 1.377163 15 16 0 2.001847 -0.272444 -0.232966 16 8 0 1.632719 1.188889 -0.381894 17 8 0 1.764939 -1.363715 -1.135758 18 1 0 0.126316 2.891959 -0.106370 19 1 0 1.174400 0.122110 2.141418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367502 0.000000 3 C 2.443207 1.441306 0.000000 4 C 2.823110 2.464317 1.427436 0.000000 5 C 2.424951 2.813701 2.471289 1.438860 0.000000 6 C 1.431550 2.432565 2.837273 2.442132 1.368151 7 H 4.049168 2.691880 2.160544 3.440540 4.621048 8 H 1.090315 2.143201 3.440262 3.913049 3.396090 9 H 2.142576 1.089028 2.177878 3.442031 3.902620 10 C 3.725862 2.482669 1.417955 2.467141 3.765051 11 C 4.230812 3.752323 2.449702 1.419248 2.489768 12 H 3.423141 3.903417 3.448006 2.177478 1.089811 13 H 2.173169 3.400476 3.924386 3.438968 2.145857 14 H 4.924728 4.212391 2.790995 2.192999 3.441821 15 S 4.648452 3.727595 2.774763 3.128344 4.229337 16 O 4.807249 4.137449 2.931843 2.554435 3.595854 17 O 4.429869 3.651699 3.233196 3.784470 4.563094 18 H 4.857643 4.612364 3.427909 2.176037 2.722649 19 H 4.596845 3.421625 2.175340 2.797053 4.216399 6 7 8 9 10 6 C 0.000000 7 H 4.859572 0.000000 8 H 2.172624 4.758824 0.000000 9 H 3.428648 2.445526 2.489656 0.000000 10 C 4.242685 1.084765 4.617419 2.694062 0.000000 11 C 3.732578 3.908408 5.319566 4.617938 2.824360 12 H 2.142348 5.567925 4.304691 4.992259 4.632793 13 H 1.087584 5.921734 2.469822 4.306638 5.328232 14 H 4.615280 3.721532 6.006551 4.921149 2.686031 15 S 4.867484 2.704475 5.528485 4.058884 2.181412 16 O 4.586006 3.653478 5.816016 4.782675 2.756063 17 O 4.845674 3.106226 5.105098 3.815027 2.929341 18 H 4.072749 4.972544 5.922876 5.552183 3.892010 19 H 4.926266 1.789901 5.541736 3.680906 1.085845 11 12 13 14 15 11 C 0.000000 12 H 2.707675 0.000000 13 H 4.627806 2.493828 0.000000 14 H 1.088992 3.705650 5.562410 0.000000 15 S 2.967311 4.854139 5.841403 3.086343 0.000000 16 O 1.845567 3.929756 5.495537 2.135907 1.514572 17 O 4.025081 5.277981 5.717318 4.363923 1.435978 18 H 1.086786 2.494932 4.790781 1.825241 3.680637 19 H 2.676693 4.929398 6.006532 2.126965 2.545199 16 17 18 19 16 O 0.000000 17 O 2.664879 0.000000 18 H 2.290330 4.674985 0.000000 19 H 2.777620 3.646409 3.717942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025885 0.8281336 0.6990461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8830649300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000040 -0.000047 -0.000011 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167349541581E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-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=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-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 -0.001787492 0.002351445 -0.000843798 2 6 0.001505042 0.002075047 0.002152011 3 6 -0.003290046 0.000031179 -0.005442171 4 6 -0.001132204 -0.006469003 -0.003783066 5 6 0.003287738 0.000464186 0.003057737 6 6 -0.000456168 -0.002285176 0.001437175 7 1 0.000406304 0.000016036 -0.000826788 8 1 0.000089380 -0.000018276 -0.000001500 9 1 0.000033533 0.000100541 0.000013257 10 6 0.016480547 0.000974799 -0.016760326 11 6 0.029078182 -0.013235838 -0.016826454 12 1 0.000201246 -0.000047411 0.000128818 13 1 0.000073736 0.000151556 0.000031275 14 1 -0.001393805 0.000736791 0.000834599 15 16 -0.011070311 -0.004687477 0.021697358 16 8 -0.029615971 0.019856894 0.014998410 17 8 -0.003234697 0.001465400 0.000789107 18 1 0.001650471 -0.001035988 -0.001416357 19 1 -0.000825484 -0.000444705 0.000760712 ------------------------------------------------------------------- Cartesian Forces: Max 0.029615971 RMS 0.008522422 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 = 0.000003355 at pt 27 Maximum DWI gradient std dev = 0.004610810 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 1.59497 # 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 -2.563800 -1.150604 -0.213367 2 6 0 -1.463539 -1.383028 0.570089 3 6 0 -0.542279 -0.323133 0.874883 4 6 0 -0.803764 0.975778 0.356284 5 6 0 -1.959850 1.183550 -0.466942 6 6 0 -2.820620 0.151443 -0.740209 7 1 0 0.901827 -1.619768 1.829454 8 1 0 -3.258977 -1.955387 -0.453720 9 1 0 -1.255605 -2.377511 0.961984 10 6 0 0.718080 -0.609285 1.478355 11 6 0 0.220635 1.967721 0.463465 12 1 0 -2.136573 2.179176 -0.873049 13 1 0 -3.700068 0.299658 -1.362732 14 1 0 0.792665 2.078329 1.384858 15 16 0 1.999057 -0.273711 -0.227389 16 8 0 1.617481 1.199321 -0.374190 17 8 0 1.763255 -1.362986 -1.135357 18 1 0 0.139357 2.883740 -0.117580 19 1 0 1.167965 0.118794 2.147751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370548 0.000000 3 C 2.440399 1.437009 0.000000 4 C 2.818462 2.458654 1.422846 0.000000 5 C 2.424320 2.812309 2.465786 1.434366 0.000000 6 C 1.427881 2.431698 2.832770 2.439167 1.371439 7 H 4.050161 2.690167 2.162847 3.437460 4.617491 8 H 1.090283 2.144617 3.436552 3.908441 3.397180 9 H 2.144325 1.088952 2.176440 3.437381 3.901147 10 C 3.731713 2.486580 1.426381 2.467282 3.764273 11 C 4.234989 3.751709 2.449350 1.429976 2.497018 12 H 3.421277 3.901912 3.443631 2.176190 1.089690 13 H 2.171497 3.401366 3.920002 3.435219 2.147571 14 H 4.924042 4.211329 2.794489 2.195944 3.436005 15 S 4.646375 3.722381 2.770529 3.123732 4.225392 16 O 4.799075 4.129512 2.922774 2.538895 3.578568 17 O 4.429287 3.649815 3.230766 3.779471 4.559949 18 H 4.857177 4.609498 3.425441 2.180446 2.723853 19 H 4.594815 3.416035 2.177252 2.798480 4.213497 6 7 8 9 10 6 C 0.000000 7 H 4.857671 0.000000 8 H 2.170937 4.757921 0.000000 9 H 3.426711 2.445647 2.489158 0.000000 10 C 4.245366 1.085407 4.621892 2.699758 0.000000 11 C 3.741247 3.898720 5.323505 4.616151 2.813967 12 H 2.144124 5.564833 4.304676 4.990676 4.631809 13 H 1.087626 5.920446 2.471050 4.306615 5.330851 14 H 4.613527 3.726326 6.005584 4.922270 2.690274 15 S 4.865493 2.691911 5.525050 4.053814 2.159415 16 O 4.574796 3.649036 5.808472 4.778463 2.740785 17 O 4.843712 3.098080 5.102782 3.813347 2.914095 18 H 4.076099 4.965268 5.922737 5.549067 3.883704 19 H 4.924448 1.787384 5.537842 3.675769 1.086549 11 12 13 14 15 11 C 0.000000 12 H 2.717979 0.000000 13 H 4.635660 2.493370 0.000000 14 H 1.090145 3.699831 5.558558 0.000000 15 S 2.943480 4.851490 5.839330 3.096258 0.000000 16 O 1.800911 3.911764 5.482967 2.132422 1.528716 17 O 4.003688 5.274881 5.715241 4.374492 1.437544 18 H 1.087801 2.499400 4.792606 1.825601 3.666065 19 H 2.674468 4.928527 6.004493 2.136032 2.546774 16 17 18 19 16 O 0.000000 17 O 2.676947 0.000000 18 H 2.255652 4.659142 0.000000 19 H 2.780249 3.650869 3.719501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086990 0.8305941 0.7002955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1349861068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000025 -0.000041 -0.000022 Rot= 1.000000 0.000007 0.000022 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216987914216E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-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=5.95D-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=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002198557 0.002717079 -0.000954826 2 6 0.001697193 0.002326839 0.002584782 3 6 -0.003545221 -0.000580853 -0.006255823 4 6 -0.001072459 -0.007001967 -0.004818530 5 6 0.003717076 0.000680365 0.003682160 6 6 -0.000571609 -0.002685874 0.001746346 7 1 0.000497381 0.000007278 -0.000990928 8 1 0.000108763 -0.000029990 -0.000008844 9 1 0.000023300 0.000102287 0.000011076 10 6 0.018904814 0.001087961 -0.019484652 11 6 0.034313092 -0.015941972 -0.019974926 12 1 0.000226783 -0.000049858 0.000144872 13 1 0.000096634 0.000179314 0.000022770 14 1 -0.001656667 0.000896544 0.000841778 15 16 -0.012609219 -0.006060080 0.025644313 16 8 -0.034900440 0.024334596 0.017609459 17 8 -0.003920971 0.001699467 0.000948096 18 1 0.001817049 -0.001149637 -0.001549136 19 1 -0.000926942 -0.000531500 0.000802014 ------------------------------------------------------------------- Cartesian Forces: Max 0.034900440 RMS 0.010059454 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 = 0.000005483 at pt 28 Maximum DWI gradient std dev = 0.003854106 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 1.86085 # 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 -2.565103 -1.149030 -0.213904 2 6 0 -1.462570 -1.381712 0.571609 3 6 0 -0.544264 -0.323597 0.871241 4 6 0 -0.804309 0.971795 0.353374 5 6 0 -1.957714 1.183985 -0.464778 6 6 0 -2.820960 0.149888 -0.739170 7 1 0 0.905393 -1.619788 1.822479 8 1 0 -3.258244 -1.955633 -0.453798 9 1 0 -1.255524 -2.376877 0.962059 10 6 0 0.728969 -0.608711 1.467040 11 6 0 0.240591 1.958354 0.451705 12 1 0 -2.135060 2.178878 -0.872075 13 1 0 -3.699366 0.300910 -1.362593 14 1 0 0.781765 2.084718 1.391158 15 16 0 1.996325 -0.275073 -0.221750 16 8 0 1.602230 1.210112 -0.366514 17 8 0 1.761509 -1.362224 -1.134931 18 1 0 0.151584 2.875941 -0.128022 19 1 0 1.161889 0.115325 2.153204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373590 0.000000 3 C 2.437759 1.432715 0.000000 4 C 2.814267 2.453554 1.419102 0.000000 5 C 2.423803 2.811061 2.460811 1.429943 0.000000 6 C 1.424274 2.430877 2.828596 2.436403 1.374715 7 H 4.051273 2.688606 2.164826 3.434771 4.614116 8 H 1.090230 2.145994 3.432922 3.904248 3.398338 9 H 2.146042 1.088886 2.174879 3.433322 3.899830 10 C 3.737436 2.490415 1.434360 2.467630 3.763502 11 C 4.239197 3.751157 2.449349 1.440411 2.504422 12 H 3.419517 3.900547 3.439791 2.174781 1.089566 13 H 2.169877 3.402295 3.915953 3.431615 2.149243 14 H 4.922893 4.210087 2.797972 2.198005 3.429368 15 S 4.644404 3.717261 2.766149 3.119135 4.221651 16 O 4.791191 4.121969 2.914058 2.523186 3.561396 17 O 4.428693 3.647924 3.228012 3.774404 4.556853 18 H 4.856764 4.606798 3.423415 2.184318 2.724932 19 H 4.592631 3.410330 2.178771 2.799798 4.210437 6 7 8 9 10 6 C 0.000000 7 H 4.855873 0.000000 8 H 2.169302 4.757111 0.000000 9 H 3.424808 2.446031 2.488571 0.000000 10 C 4.247921 1.086157 4.626195 2.705481 0.000000 11 C 3.749910 3.888969 5.327389 4.614440 2.803434 12 H 2.145909 5.561910 4.304727 4.989242 4.630850 13 H 1.087686 5.919254 2.472343 4.306613 5.333328 14 H 4.611018 3.731579 6.004163 4.923464 2.695015 15 S 4.863595 2.679042 5.521651 4.048890 2.137644 16 O 4.563722 3.644942 5.801187 4.774763 2.726284 17 O 4.841708 3.089588 5.100392 3.811743 2.898996 18 H 4.079324 4.958251 5.922598 5.546199 3.875615 19 H 4.922409 1.784877 5.533796 3.670665 1.087414 11 12 13 14 15 11 C 0.000000 12 H 2.728505 0.000000 13 H 4.643496 2.492875 0.000000 14 H 1.091517 3.693096 5.553886 0.000000 15 S 2.919648 4.849035 5.837309 3.105678 0.000000 16 O 1.755965 3.893770 5.470443 2.127794 1.543386 17 O 3.982066 5.271789 5.713056 4.384340 1.439075 18 H 1.089023 2.503648 4.794244 1.825121 3.652498 19 H 2.672199 4.927518 6.002256 2.145627 2.547372 16 17 18 19 16 O 0.000000 17 O 2.689377 0.000000 18 H 2.221765 4.644111 0.000000 19 H 2.782344 3.654385 3.720982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146739 0.8330331 0.7014917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3888055573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 0.000020 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273527266182E-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=1.38D-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=5.31D-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=6.54D-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=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002504766 0.002906975 -0.000940620 2 6 0.001744496 0.002394705 0.002889302 3 6 -0.003327226 -0.001349553 -0.006774814 4 6 -0.000636957 -0.007012842 -0.005790839 5 6 0.003934295 0.000882291 0.004110626 6 6 -0.000649918 -0.002852181 0.002017257 7 1 0.000601370 -0.000011549 -0.001153835 8 1 0.000119132 -0.000039234 -0.000012133 9 1 0.000001845 0.000094151 0.000013762 10 6 0.020367751 0.001082942 -0.021498342 11 6 0.037775778 -0.018074063 -0.022272898 12 1 0.000240920 -0.000045108 0.000157700 13 1 0.000115306 0.000203840 0.000018294 14 1 -0.001822180 0.000990428 0.000726542 15 16 -0.013802355 -0.007064710 0.028873796 16 8 -0.038567695 0.027649802 0.019359115 17 8 -0.004527765 0.002054959 0.001143134 18 1 0.001886716 -0.001208400 -0.001608803 19 1 -0.000948748 -0.000602456 0.000742757 ------------------------------------------------------------------- Cartesian Forces: Max 0.038567695 RMS 0.011153940 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 = 0.000006627 at pt 28 Maximum DWI gradient std dev = 0.003237052 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 2.12672 # 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 -2.566441 -1.147516 -0.214363 2 6 0 -1.461681 -1.380499 0.573142 3 6 0 -0.545880 -0.324447 0.867659 4 6 0 -0.804503 0.968206 0.350196 5 6 0 -1.955668 1.184485 -0.462600 6 6 0 -2.821306 0.148420 -0.738075 7 1 0 0.909367 -1.619954 1.815019 8 1 0 -3.257529 -1.955900 -0.453873 9 1 0 -1.255608 -2.376362 0.962167 10 6 0 0.739599 -0.608209 1.455673 11 6 0 0.260414 1.948738 0.439847 12 1 0 -2.133599 2.178649 -0.871092 13 1 0 -3.698625 0.302213 -1.362475 14 1 0 0.770871 2.091020 1.395924 15 16 0 1.993588 -0.276491 -0.215959 16 8 0 1.586996 1.221152 -0.358893 17 8 0 1.759670 -1.361352 -1.134453 18 1 0 0.163076 2.868482 -0.137866 19 1 0 1.156327 0.111699 2.157620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376568 0.000000 3 C 2.435340 1.428523 0.000000 4 C 2.810593 2.449082 1.416194 0.000000 5 C 2.423405 2.809969 2.456413 1.425691 0.000000 6 C 1.420803 2.430115 2.824809 2.433901 1.377914 7 H 4.052509 2.687279 2.166466 3.432438 4.610949 8 H 1.090161 2.147304 3.429450 3.900546 3.399549 9 H 2.147689 1.088830 2.173247 3.429889 3.898676 10 C 3.742963 2.494179 1.441783 2.468079 3.762710 11 C 4.243335 3.750627 2.449592 1.450355 2.511874 12 H 3.417897 3.899336 3.436509 2.173296 1.089444 13 H 2.168344 3.403241 3.912288 3.428226 2.150832 14 H 4.921259 4.208646 2.801317 2.199105 3.421978 15 S 4.642473 3.712196 2.761418 3.114341 4.218045 16 O 4.783567 4.114815 2.905592 2.507201 3.544371 17 O 4.428039 3.646004 3.224777 3.769086 4.553725 18 H 4.856373 4.604260 3.421768 2.187570 2.725871 19 H 4.590308 3.404584 2.179847 2.800936 4.207248 6 7 8 9 10 6 C 0.000000 7 H 4.854210 0.000000 8 H 2.167769 4.756443 0.000000 9 H 3.422975 2.446759 2.487899 0.000000 10 C 4.250301 1.087005 4.630299 2.711230 0.000000 11 C 3.758409 3.879150 5.331121 4.612769 2.792758 12 H 2.147665 5.559157 4.304856 4.987969 4.629868 13 H 1.087758 5.918174 2.473701 4.306629 5.335602 14 H 4.607752 3.737131 6.002276 4.924659 2.700071 15 S 4.861724 2.665577 5.518265 4.044097 2.115864 16 O 4.552763 3.641010 5.794143 4.771552 2.712433 17 O 4.839614 3.080466 5.097937 3.810244 2.883838 18 H 4.082343 4.951441 5.922420 5.543567 3.867703 19 H 4.920159 1.782411 5.529646 3.665650 1.088421 11 12 13 14 15 11 C 0.000000 12 H 2.739109 0.000000 13 H 4.651172 2.492343 0.000000 14 H 1.093112 3.685511 5.548422 0.000000 15 S 2.895794 4.846709 5.835297 3.114212 0.000000 16 O 1.710903 3.875819 5.457967 2.121819 1.558423 17 O 3.960163 5.268635 5.710729 4.393109 1.440580 18 H 1.090484 2.507630 4.795637 1.823835 3.639743 19 H 2.669854 4.926357 5.999827 2.155567 2.546680 16 17 18 19 16 O 0.000000 17 O 2.701969 0.000000 18 H 2.188629 4.629665 0.000000 19 H 2.783739 3.656726 3.722319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206171 0.8354814 0.7026542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6491812394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334285004541E-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=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-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=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002685818 0.002922449 -0.000797123 2 6 0.001649318 0.002282374 0.003049019 3 6 -0.002692558 -0.002140068 -0.007045729 4 6 0.000124438 -0.006639602 -0.006626466 5 6 0.003950124 0.001044652 0.004319947 6 6 -0.000685892 -0.002771484 0.002243083 7 1 0.000709179 -0.000039731 -0.001304215 8 1 0.000118455 -0.000043875 -0.000009731 9 1 -0.000029096 0.000078394 0.000023034 10 6 0.020891916 0.000950045 -0.022767892 11 6 0.039116054 -0.019363808 -0.023508807 12 1 0.000243455 -0.000033806 0.000169502 13 1 0.000127434 0.000224321 0.000020800 14 1 -0.001875396 0.001010986 0.000519614 15 16 -0.014640845 -0.007625201 0.031297049 16 8 -0.040239678 0.029465268 0.020044250 17 8 -0.005039255 0.002540658 0.001371790 18 1 0.001853068 -0.001208119 -0.001600499 19 1 -0.000894901 -0.000653454 0.000602375 ------------------------------------------------------------------- Cartesian Forces: Max 0.040239678 RMS 0.011725109 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 = 0.000007118 at pt 19 Maximum DWI gradient std dev = 0.002856174 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 2.39260 # 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 -2.567811 -1.146065 -0.214709 2 6 0 -1.460889 -1.379408 0.574687 3 6 0 -0.547054 -0.325668 0.864069 4 6 0 -0.804247 0.964954 0.346707 5 6 0 -1.953702 1.185041 -0.460417 6 6 0 -2.821651 0.147081 -0.736900 7 1 0 0.913891 -1.620312 1.806871 8 1 0 -3.256865 -1.956168 -0.453911 9 1 0 -1.255895 -2.375968 0.962351 10 6 0 0.750057 -0.607812 1.444082 11 6 0 0.279948 1.938919 0.427904 12 1 0 -2.132182 2.178506 -0.870055 13 1 0 -3.697854 0.303599 -1.362323 14 1 0 0.760144 2.097115 1.399108 15 16 0 1.990784 -0.277945 -0.209908 16 8 0 1.571847 1.232345 -0.351388 17 8 0 1.757694 -1.360292 -1.133892 18 1 0 0.173824 2.861339 -0.147254 19 1 0 1.151384 0.107884 2.160909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379446 0.000000 3 C 2.433161 1.424501 0.000000 4 C 2.807445 2.445237 1.414042 0.000000 5 C 2.423131 2.809040 2.452583 1.421666 0.000000 6 C 1.417514 2.429424 2.821415 2.431675 1.380993 7 H 4.053880 2.686241 2.167796 3.430404 4.608003 8 H 1.090082 2.148533 3.426175 3.897343 3.400805 9 H 2.149245 1.088778 2.171599 3.427063 3.897690 10 C 3.748274 2.497897 1.448627 2.468539 3.761882 11 C 4.247330 3.750114 2.450006 1.459685 2.519253 12 H 3.416435 3.898290 3.433759 2.171781 1.089326 13 H 2.166919 3.404192 3.909006 3.425074 2.152311 14 H 4.919137 4.207002 2.804445 2.199239 3.413893 15 S 4.640522 3.707136 2.756143 3.109150 4.214505 16 O 4.776221 4.108084 2.897323 2.490914 3.527551 17 O 4.427277 3.644021 3.220894 3.763308 4.550467 18 H 4.855965 4.601893 3.420446 2.190181 2.726611 19 H 4.587849 3.398839 2.180471 2.801854 4.203947 6 7 8 9 10 6 C 0.000000 7 H 4.852702 0.000000 8 H 2.166368 4.755958 0.000000 9 H 3.421231 2.447897 2.487149 0.000000 10 C 4.252487 1.087940 4.634206 2.717035 0.000000 11 C 3.766612 3.869310 5.334637 4.611149 2.781989 12 H 2.149369 5.556574 4.305069 4.986865 4.628834 13 H 1.087834 5.917213 2.475122 4.306663 5.337648 14 H 4.603739 3.742883 5.999928 4.925813 2.705320 15 S 4.859825 2.651234 5.514870 4.039407 2.093776 16 O 4.541942 3.637119 5.787364 4.768852 2.699116 17 O 4.837373 3.070456 5.095414 3.808878 2.868364 18 H 4.085064 4.944845 5.922165 5.541182 3.859975 19 H 4.917707 1.780002 5.525418 3.660744 1.089552 11 12 13 14 15 11 C 0.000000 12 H 2.749631 0.000000 13 H 4.658550 2.491773 0.000000 14 H 1.094921 3.677128 5.542196 0.000000 15 S 2.871977 4.844460 5.833254 3.121588 0.000000 16 O 1.665997 3.857987 5.445576 2.114455 1.573690 17 O 3.937987 5.265343 5.708215 4.400552 1.442066 18 H 1.092212 2.511248 4.796698 1.821824 3.627723 19 H 2.667471 4.925041 5.997213 2.165745 2.544450 16 17 18 19 16 O 0.000000 17 O 2.714520 0.000000 18 H 2.156330 4.615655 0.000000 19 H 2.784391 3.657713 3.723540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266261 0.8379670 0.7037970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9197409782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396304861619E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-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=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002744034 0.002792633 -0.000538966 2 6 0.001438785 0.002018063 0.003069479 3 6 -0.001760697 -0.002841409 -0.007147496 4 6 0.001086819 -0.006061696 -0.007279342 5 6 0.003800909 0.001151360 0.004319368 6 6 -0.000682492 -0.002473341 0.002425014 7 1 0.000808897 -0.000076473 -0.001430191 8 1 0.000105981 -0.000042325 -0.000000638 9 1 -0.000066566 0.000057853 0.000039743 10 6 0.020600595 0.000690630 -0.023317578 11 6 0.038184447 -0.019574052 -0.023552710 12 1 0.000235243 -0.000017410 0.000182353 13 1 0.000131469 0.000240233 0.000032058 14 1 -0.001821775 0.000965446 0.000266574 15 16 -0.015100511 -0.007761267 0.032895387 16 8 -0.039696296 0.029622608 0.019535205 17 8 -0.005456211 0.003140779 0.001623666 18 1 0.001716335 -0.001146704 -0.001532437 19 1 -0.000780900 -0.000684927 0.000410511 ------------------------------------------------------------------- Cartesian Forces: Max 0.039696296 RMS 0.011741648 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= -0.0023205602 Current lowest Hessian eigenvalue = 0.0002870068 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007329 at pt 19 Maximum DWI gradient std dev = 0.002620418 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 2.65847 # 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 -2.569221 -1.144671 -0.214906 2 6 0 -1.460207 -1.378453 0.576253 3 6 0 -0.547723 -0.327258 0.860354 4 6 0 -0.803458 0.961940 0.342831 5 6 0 -1.951793 1.185652 -0.458222 6 6 0 -2.821995 0.145906 -0.735608 7 1 0 0.919106 -1.620929 1.797805 8 1 0 -3.256293 -1.956410 -0.453871 9 1 0 -1.256430 -2.375695 0.962668 10 6 0 0.760482 -0.607567 1.432049 11 6 0 0.298983 1.929014 0.415912 12 1 0 -2.130802 2.178470 -0.868899 13 1 0 -3.697067 0.305108 -1.362068 14 1 0 0.749669 2.102940 1.400727 15 16 0 1.987849 -0.279431 -0.203450 16 8 0 1.556909 1.243599 -0.344100 17 8 0 1.755515 -1.358950 -1.133216 18 1 0 0.183741 2.854533 -0.156314 19 1 0 1.147129 0.103802 2.163010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382208 0.000000 3 C 2.431215 1.420687 0.000000 4 C 2.804781 2.441975 1.412537 0.000000 5 C 2.422979 2.808279 2.449276 1.417888 0.000000 6 C 1.414431 2.428810 2.818385 2.429699 1.383931 7 H 4.055398 2.685538 2.168867 3.428613 4.605281 8 H 1.089996 2.149678 3.423109 3.894598 3.402101 9 H 2.150702 1.088730 2.169984 3.424790 3.896877 10 C 3.753380 2.501622 1.454925 2.468938 3.761010 11 C 4.251126 3.749640 2.450551 1.468316 2.526399 12 H 3.415141 3.897417 3.431491 2.170271 1.089214 13 H 2.165612 3.405144 3.906074 3.422145 2.153665 14 H 4.916532 4.205165 2.807328 2.198461 3.405145 15 S 4.638498 3.702010 2.750108 3.103356 4.210957 16 O 4.769222 4.101853 2.889252 2.474377 3.511036 17 O 4.426348 3.641914 3.216150 3.756806 4.546950 18 H 4.855499 4.599716 3.419422 2.192172 2.727053 19 H 4.585241 3.393093 2.180653 2.802542 4.200545 6 7 8 9 10 6 C 0.000000 7 H 4.851363 0.000000 8 H 2.165115 4.755686 0.000000 9 H 3.419592 2.449506 2.486329 0.000000 10 C 4.254480 1.088963 4.637947 2.722963 0.000000 11 C 3.774385 3.859569 5.337886 4.609639 2.771238 12 H 2.151007 5.554159 4.305370 4.985938 4.627730 13 H 1.087909 5.916373 2.476604 4.306717 5.339457 14 H 4.598989 3.748811 5.997132 4.926916 2.710710 15 S 4.857850 2.635688 5.511442 4.034786 2.070980 16 O 4.531336 3.633190 5.780919 4.766740 2.686227 17 O 4.834903 3.059264 5.092808 3.807665 2.852236 18 H 4.087382 4.938532 5.921786 5.539088 3.852488 19 H 4.915050 1.777658 5.521111 3.655930 1.090801 11 12 13 14 15 11 C 0.000000 12 H 2.759859 0.000000 13 H 4.665479 2.491161 0.000000 14 H 1.096918 3.667972 5.535223 0.000000 15 S 2.848351 4.842250 5.831153 3.127645 0.000000 16 O 1.621662 3.840391 5.433349 2.105831 1.589060 17 O 3.915609 5.261812 5.705446 4.406504 1.443539 18 H 1.094216 2.514348 4.797299 1.819215 3.616456 19 H 2.665165 4.923571 5.994409 2.176144 2.540435 16 17 18 19 16 O 0.000000 17 O 2.726795 0.000000 18 H 2.125079 4.601983 0.000000 19 H 2.784360 3.657169 3.724769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328026 0.8405195 0.7049300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2034052993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000026 -0.000045 -0.000131 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456555367559E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-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=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 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 -0.002692306 0.002555424 -0.000187004 2 6 0.001148987 0.001637955 0.002963912 3 6 -0.000657842 -0.003386185 -0.007154139 4 6 0.002098207 -0.005432656 -0.007720193 5 6 0.003524251 0.001191587 0.004128856 6 6 -0.000647737 -0.002005137 0.002566275 7 1 0.000887925 -0.000120996 -0.001520878 8 1 0.000081512 -0.000033375 0.000016113 9 1 -0.000107249 0.000035383 0.000064077 10 6 0.019625329 0.000311200 -0.023175169 11 6 0.034943085 -0.018508680 -0.022324502 12 1 0.000217301 0.000002506 0.000197852 13 1 0.000126207 0.000251065 0.000053127 14 1 -0.001678614 0.000869071 0.000014584 15 16 -0.015122465 -0.007539676 0.033661531 16 8 -0.036814203 0.028071603 0.017749810 17 8 -0.005788131 0.003825148 0.001881671 18 1 0.001481880 -0.001024112 -0.001413104 19 1 -0.000626137 -0.000700125 0.000197181 ------------------------------------------------------------------- Cartesian Forces: Max 0.036814203 RMS 0.011200828 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 = 0.000007451 at pt 29 Maximum DWI gradient std dev = 0.002565220 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 2.92433 # 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 -2.570694 -1.143315 -0.214900 2 6 0 -1.459645 -1.377655 0.577859 3 6 0 -0.547800 -0.329244 0.856339 4 6 0 -0.802050 0.959024 0.338444 5 6 0 -1.949911 1.186315 -0.456000 6 6 0 -2.822343 0.144932 -0.734138 7 1 0 0.925189 -1.621915 1.787501 8 1 0 -3.255877 -1.956583 -0.453684 9 1 0 -1.257283 -2.375548 0.963200 10 6 0 0.771074 -0.607545 1.419263 11 6 0 0.317195 1.919240 0.403948 12 1 0 -2.129452 2.178570 -0.867528 13 1 0 -3.696286 0.306800 -1.361618 14 1 0 0.739455 2.108497 1.400842 15 16 0 1.984714 -0.280965 -0.196370 16 8 0 1.542402 1.254807 -0.337212 17 8 0 1.753027 -1.357195 -1.132376 18 1 0 0.192639 2.848142 -0.165177 19 1 0 1.143625 0.099306 2.163857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384851 0.000000 3 C 2.429478 1.417103 0.000000 4 C 2.802520 2.439226 1.411557 0.000000 5 C 2.422948 2.807698 2.446440 1.414351 0.000000 6 C 1.411565 2.428282 2.815672 2.427913 1.386714 7 H 4.057076 2.685206 2.169736 3.427005 4.602787 8 H 1.089907 2.150740 3.420244 3.892235 3.403433 9 H 2.152061 1.088682 2.168443 3.423000 3.896245 10 C 3.758318 2.505422 1.460740 2.469216 3.760094 11 C 4.254659 3.749257 2.451235 1.476149 2.533074 12 H 3.414021 3.896732 3.429646 2.168792 1.089110 13 H 2.164429 3.406101 3.903440 3.419387 2.154881 14 H 4.913449 4.203165 2.809998 2.196864 3.395728 15 S 4.636349 3.696724 2.743019 3.096716 4.207326 16 O 4.762721 4.096279 2.881445 2.457734 3.495004 17 O 4.425164 3.639586 3.210214 3.749213 4.542981 18 H 4.854916 4.597772 3.418702 2.193583 2.727044 19 H 4.582440 3.387303 2.180408 2.803016 4.197047 6 7 8 9 10 6 C 0.000000 7 H 4.850197 0.000000 8 H 2.164017 4.755651 0.000000 9 H 3.418068 2.451656 2.485451 0.000000 10 C 4.256290 1.090091 4.641569 2.729114 0.000000 11 C 3.781549 3.850150 5.340822 4.608357 2.760709 12 H 2.152573 5.551909 4.305762 4.985201 4.626543 13 H 1.087983 5.915650 2.478146 4.306797 5.341032 14 H 4.593488 3.754993 5.993898 4.927996 2.716288 15 S 4.855757 2.618489 5.507966 4.030189 2.046912 16 O 4.521103 3.629172 5.774952 4.765374 2.673670 17 O 4.832079 3.046485 5.090089 3.806632 2.834973 18 H 4.089153 4.932645 5.921222 5.537368 3.845362 19 H 4.912165 1.775376 5.516685 3.651143 1.092178 11 12 13 14 15 11 C 0.000000 12 H 2.769475 0.000000 13 H 4.671747 2.490504 0.000000 14 H 1.099053 3.658010 5.527484 0.000000 15 S 2.825226 4.840054 5.828981 3.132297 0.000000 16 O 1.578582 3.823230 5.421436 2.096269 1.604392 17 O 3.893190 5.257892 5.702319 4.410843 1.445011 18 H 1.096484 2.516690 4.797251 1.816177 3.606080 19 H 2.663160 4.921958 5.991391 2.186868 2.534306 16 17 18 19 16 O 0.000000 17 O 2.738467 0.000000 18 H 2.095274 4.588588 0.000000 19 H 2.783801 3.654848 3.726241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392647 0.8431737 0.7060578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5025002162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000029 -0.000049 -0.000164 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512068579552E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=8.72D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-06 Max=7.02D-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=3.59D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002546481 0.002247260 0.000238555 2 6 0.000816591 0.001176699 0.002742985 3 6 0.000505362 -0.003745825 -0.007118685 4 6 0.003005480 -0.004853356 -0.007921906 5 6 0.003144961 0.001155783 0.003764878 6 6 -0.000593707 -0.001419117 0.002667490 7 1 0.000933001 -0.000172973 -0.001565508 8 1 0.000044767 -0.000016055 0.000042073 9 1 -0.000147749 0.000013480 0.000095695 10 6 0.018055137 -0.000180937 -0.022332248 11 6 0.029462294 -0.016046019 -0.019803123 12 1 0.000190229 0.000024443 0.000216921 13 1 0.000110110 0.000255965 0.000084780 14 1 -0.001468059 0.000740470 -0.000195302 15 16 -0.014600876 -0.007036919 0.033554390 16 8 -0.031574445 0.024850775 0.014668430 17 8 -0.006046785 0.004553825 0.002121075 18 1 0.001160661 -0.000843794 -0.001249992 19 1 -0.000450494 -0.000703703 -0.000010507 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554390 RMS 0.010130256 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 = 0.000007444 at pt 29 Maximum DWI gradient std dev = 0.002801164 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.19014 # 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 -2.572273 -1.141965 -0.214596 2 6 0 -1.459219 -1.377053 0.579531 3 6 0 -0.547135 -0.331713 0.851736 4 6 0 -0.799903 0.956016 0.333338 5 6 0 -1.948020 1.187027 -0.453729 6 6 0 -2.822707 0.144214 -0.732391 7 1 0 0.932377 -1.623473 1.775472 8 1 0 -3.255730 -1.956611 -0.453221 9 1 0 -1.258567 -2.375538 0.964084 10 6 0 0.782095 -0.607873 1.405295 11 6 0 0.334015 1.909996 0.392168 12 1 0 -2.128139 2.178856 -0.865783 13 1 0 -3.695562 0.308764 -1.360810 14 1 0 0.729437 2.113851 1.399535 15 16 0 1.981303 -0.282584 -0.188340 16 8 0 1.528741 1.265806 -0.331051 17 8 0 1.750044 -1.354814 -1.131302 18 1 0 0.200154 2.842333 -0.173979 19 1 0 1.140953 0.094120 2.163335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387369 0.000000 3 C 2.427912 1.413763 0.000000 4 C 2.800545 2.436908 1.410984 0.000000 5 C 2.423032 2.807323 2.444032 1.411033 0.000000 6 C 1.408931 2.427858 2.813217 2.426219 1.389313 7 H 4.058915 2.685279 2.170458 3.425537 4.600536 8 H 1.089818 2.151725 3.417556 3.890136 3.404786 9 H 2.153326 1.088630 2.167021 3.421618 3.895820 10 C 3.763121 2.509384 1.466132 2.469323 3.759144 11 C 4.257834 3.749065 2.452120 1.483007 2.538880 12 H 3.413086 3.896265 3.428178 2.167358 1.089016 13 H 2.163377 3.407071 3.901046 3.416710 2.155932 14 H 4.909893 4.201075 2.812562 2.194593 3.385611 15 S 4.634036 3.691162 2.734442 3.088914 4.203543 16 O 4.757020 4.091670 2.874076 2.441303 3.479816 17 O 4.423582 3.636868 3.202531 3.739964 4.538253 18 H 4.854137 4.596141 3.418348 2.194465 2.726344 19 H 4.579357 3.381372 2.179740 2.803333 4.193475 6 7 8 9 10 6 C 0.000000 7 H 4.849200 0.000000 8 H 2.163078 4.755869 0.000000 9 H 3.416682 2.454422 2.484535 0.000000 10 C 4.257926 1.091356 4.645127 2.735619 0.000000 11 C 3.787812 3.841480 5.343370 4.607517 2.750794 12 H 2.154063 5.549837 4.306246 4.984685 4.625269 13 H 1.088054 5.915033 2.479736 4.306919 5.342374 14 H 4.587189 3.761662 5.990235 4.929137 2.722239 15 S 4.853521 2.598997 5.504457 4.025581 2.020789 16 O 4.511556 3.625054 5.769753 4.765065 2.661400 17 O 4.828692 3.031516 5.087212 3.805820 2.815878 18 H 4.090155 4.927467 5.920387 5.536176 3.838839 19 H 4.909006 1.773151 5.512049 3.646246 1.093708 11 12 13 14 15 11 C 0.000000 12 H 2.777936 0.000000 13 H 4.677004 2.489801 0.000000 14 H 1.101227 3.647140 5.518918 0.000000 15 S 2.803205 4.837886 5.826764 3.135510 0.000000 16 O 1.537984 3.806884 5.410145 2.086383 1.619473 17 O 3.871057 5.253344 5.698665 4.413435 1.446490 18 H 1.098951 2.517885 4.796263 1.812946 3.596916 19 H 2.661877 4.920228 5.988117 2.198193 2.525563 16 17 18 19 16 O 0.000000 17 O 2.749004 0.000000 18 H 2.067668 4.575442 0.000000 19 H 2.783018 3.650347 3.728380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461573 0.8459706 0.7071768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8181220097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000028 -0.000053 -0.000199 Rot= 1.000000 -0.000002 -0.000010 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560179123657E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-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=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-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=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-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=7.59D-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 -0.002323872 0.001900281 0.000718552 2 6 0.000478679 0.000665440 0.002409137 3 6 0.001626952 -0.003915936 -0.007068010 4 6 0.003662307 -0.004366883 -0.007845839 5 6 0.002671203 0.001034176 0.003235181 6 6 -0.000539533 -0.000772676 0.002722810 7 1 0.000928334 -0.000232675 -0.001550802 8 1 -0.000004993 0.000010345 0.000079948 9 1 -0.000184306 -0.000005769 0.000133256 10 6 0.015915119 -0.000780220 -0.020710900 11 6 0.022056200 -0.012235480 -0.016108165 12 1 0.000153851 0.000046768 0.000239195 13 1 0.000080653 0.000253225 0.000127650 14 1 -0.001212889 0.000599541 -0.000332743 15 16 -0.013369731 -0.006312029 0.032457723 16 8 -0.024196838 0.020155852 0.010425149 17 8 -0.006240367 0.005273226 0.002304407 18 1 0.000774120 -0.000616674 -0.001050709 19 1 -0.000274891 -0.000700510 -0.000185842 ------------------------------------------------------------------- Cartesian Forces: Max 0.032457723 RMS 0.008620874 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 = 0.000007028 at pt 29 Maximum DWI gradient std dev = 0.003444784 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.45581 # 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 -2.574027 -1.140579 -0.213818 2 6 0 -1.458952 -1.376729 0.581284 3 6 0 -0.545461 -0.334838 0.846085 4 6 0 -0.796855 0.952659 0.327206 5 6 0 -1.946103 1.187774 -0.451412 6 6 0 -2.823126 0.143845 -0.730205 7 1 0 0.940913 -1.625987 1.761052 8 1 0 -3.256093 -1.956346 -0.452208 9 1 0 -1.260468 -2.375693 0.965555 10 6 0 0.793792 -0.608803 1.389652 11 6 0 0.348392 1.902025 0.380892 12 1 0 -2.126908 2.179416 -0.863402 13 1 0 -3.695030 0.311122 -1.359342 14 1 0 0.719541 2.119147 1.396894 15 16 0 1.977585 -0.284341 -0.178896 16 8 0 1.516737 1.276274 -0.326218 17 8 0 1.746249 -1.351452 -1.129894 18 1 0 0.205607 2.837439 -0.182832 19 1 0 1.139222 0.087752 2.161305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389729 0.000000 3 C 2.426457 1.410717 0.000000 4 C 2.798695 2.434948 1.410702 0.000000 5 C 2.423214 2.807214 2.442057 1.407940 0.000000 6 C 1.406574 2.427574 2.810975 2.424473 1.391648 7 H 4.060854 2.685765 2.171069 3.424203 4.598598 8 H 1.089733 2.152621 3.415022 3.888142 3.406107 9 H 2.154499 1.088573 2.165779 3.420578 3.895663 10 C 3.767772 2.513568 1.471096 2.469234 3.758222 11 C 4.260476 3.749250 2.453351 1.488546 2.543146 12 H 3.412366 3.896081 3.427067 2.165992 1.088935 13 H 2.162478 3.408067 3.898841 3.414005 2.156757 14 H 4.905894 4.199071 2.815255 2.191890 3.374811 15 S 4.631581 3.685237 2.723766 3.079582 4.199609 16 O 4.752701 4.088607 2.867514 2.425778 3.466233 17 O 4.421363 3.633467 3.192168 3.728196 4.532271 18 H 4.853036 4.594980 3.418495 2.194872 2.724590 19 H 4.575831 3.375156 2.178657 2.803637 4.189937 6 7 8 9 10 6 C 0.000000 7 H 4.848366 0.000000 8 H 2.162300 4.756313 0.000000 9 H 3.415490 2.457835 2.483631 0.000000 10 C 4.259386 1.092815 4.648644 2.742580 0.000000 11 C 3.792659 3.834421 5.345409 4.607508 2.742305 12 H 2.155461 5.548006 4.306816 4.984458 4.623949 13 H 1.088123 5.914492 2.481325 4.307113 5.343478 14 H 4.580050 3.769302 5.986191 4.930524 2.728970 15 S 4.851197 2.576452 5.501063 4.021009 1.991729 16 O 4.503334 3.620964 5.765901 4.766383 2.649598 17 O 4.824402 3.013553 5.084150 3.805302 2.794067 18 H 4.090024 4.923568 5.919147 5.535785 3.833438 19 H 4.905526 1.770996 5.507048 3.641001 1.095426 11 12 13 14 15 11 C 0.000000 12 H 2.784300 0.000000 13 H 4.680668 2.489073 0.000000 14 H 1.103247 3.635223 5.509467 0.000000 15 S 2.783492 4.835857 5.824654 3.137283 0.000000 16 O 1.502198 3.792148 5.400128 2.077275 1.633892 17 O 3.849882 5.247799 5.694236 4.414051 1.447978 18 H 1.101441 2.517300 4.793895 1.809863 3.589628 19 H 2.662118 4.918488 5.984551 2.210661 2.513533 16 17 18 19 16 O 0.000000 17 O 2.757447 0.000000 18 H 2.043736 4.562599 0.000000 19 H 2.782602 3.643045 3.731943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536259 0.8489386 0.7082603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1469141059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.000016 -0.000058 -0.000231 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599067073239E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=9.79D-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=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-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 -0.002050973 0.001545503 0.001225834 2 6 0.000179621 0.000138977 0.001956472 3 6 0.002579629 -0.003901051 -0.006993856 4 6 0.003935660 -0.003954301 -0.007439123 5 6 0.002103571 0.000820734 0.002547895 6 6 -0.000518782 -0.000143747 0.002716826 7 1 0.000853319 -0.000300184 -0.001458145 8 1 -0.000068493 0.000045375 0.000133740 9 1 -0.000211714 -0.000020583 0.000172425 10 6 0.013177825 -0.001477049 -0.018145563 11 6 0.013644803 -0.007530831 -0.011706345 12 1 0.000107742 0.000066595 0.000261410 13 1 0.000034153 0.000239774 0.000181521 14 1 -0.000936165 0.000467215 -0.000384385 15 16 -0.011203970 -0.005382293 0.030150350 16 8 -0.015502605 0.014549721 0.005535998 17 8 -0.006364904 0.005901810 0.002370828 18 1 0.000367722 -0.000370727 -0.000828872 19 1 -0.000126439 -0.000694939 -0.000297009 ------------------------------------------------------------------- Cartesian Forces: Max 0.030150350 RMS 0.006891019 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 = 0.000005823 at pt 33 Maximum DWI gradient std dev = 0.004463165 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.72112 # 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 -2.576047 -1.139119 -0.212265 2 6 0 -1.458875 -1.376847 0.583045 3 6 0 -0.542417 -0.338843 0.838764 4 6 0 -0.792786 0.948680 0.319754 5 6 0 -1.944225 1.188487 -0.449158 6 6 0 -2.823700 0.143962 -0.727374 7 1 0 0.950640 -1.630124 1.743801 8 1 0 -3.257451 -1.955517 -0.450069 9 1 0 -1.263217 -2.376057 0.967940 10 6 0 0.806006 -0.610803 1.372318 11 6 0 0.358686 1.896511 0.370670 12 1 0 -2.125924 2.180358 -0.860040 13 1 0 -3.695043 0.313972 -1.356674 14 1 0 0.709883 2.124578 1.393021 15 16 0 1.973765 -0.286239 -0.167647 16 8 0 1.507789 1.285605 -0.323635 17 8 0 1.741185 -1.346603 -1.128064 18 1 0 0.207960 2.833998 -0.191730 19 1 0 1.138435 0.079462 2.157883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391799 0.000000 3 C 2.425027 1.408099 0.000000 4 C 2.796778 2.433326 1.410593 0.000000 5 C 2.423441 2.807480 2.440604 1.405185 0.000000 6 C 1.404623 2.427510 2.808940 2.422531 1.393525 7 H 4.062610 2.686497 2.171570 3.423109 4.597160 8 H 1.089664 2.153383 3.412644 3.886073 3.407246 9 H 2.155557 1.088507 2.164828 3.419843 3.895884 10 C 3.772043 2.517829 1.475427 2.469011 3.757524 11 C 4.262338 3.750134 2.455179 1.492268 2.544959 12 H 3.411913 3.896300 3.426340 2.164763 1.088874 13 H 2.161781 3.409080 3.896815 3.411211 2.157249 14 H 4.901632 4.197565 2.818492 2.189213 3.363656 15 S 4.629275 3.679128 2.710499 3.068614 4.195797 16 O 4.750727 4.088009 2.862402 2.412491 3.455661 17 O 4.418170 3.628938 3.177866 3.712884 4.524361 18 H 4.851471 4.594543 3.419342 2.194888 2.721374 19 H 4.571644 3.368527 2.177227 2.804260 4.186812 6 7 8 9 10 6 C 0.000000 7 H 4.847652 0.000000 8 H 2.161678 4.756783 0.000000 9 H 3.414630 2.461613 2.482856 0.000000 10 C 4.260650 1.094502 4.651993 2.749787 0.000000 11 C 3.795354 3.830542 5.346792 4.608919 2.736789 12 H 2.156710 5.546621 4.307423 4.984646 4.622793 13 H 1.088191 5.913952 2.482740 4.307420 5.344347 14 H 4.572212 3.778730 5.981964 4.932498 2.737147 15 S 4.849127 2.550773 5.498352 4.016833 1.959718 16 O 4.497571 3.617483 5.764406 4.770158 2.639151 17 O 4.818766 2.992148 5.081025 3.805186 2.769092 18 H 4.088296 4.922016 5.917370 5.536593 3.830216 19 H 4.901774 1.769016 5.501489 3.635034 1.097309 11 12 13 14 15 11 C 0.000000 12 H 2.787204 0.000000 13 H 4.681973 2.488408 0.000000 14 H 1.104788 3.622319 5.499317 0.000000 15 S 2.768151 4.834352 5.823180 3.137693 0.000000 16 O 1.475026 3.780500 5.392653 2.070613 1.646864 17 O 3.830834 5.240785 5.688791 4.412318 1.449437 18 H 1.103582 2.514139 4.789682 1.807385 3.585321 19 H 2.665297 4.917079 5.980771 2.225122 2.497920 16 17 18 19 16 O 0.000000 17 O 2.762264 0.000000 18 H 2.025950 4.550267 0.000000 19 H 2.783727 3.632412 3.738173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616463 0.8520088 0.7092244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4722535627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000040 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628642959875E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=5.17D-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=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-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 -0.001786006 0.001217879 0.001700687 2 6 -0.000024314 -0.000344151 0.001386755 3 6 0.003161255 -0.003704307 -0.006826409 4 6 0.003754472 -0.003535243 -0.006682084 5 6 0.001474823 0.000531236 0.001755240 6 6 -0.000584183 0.000345920 0.002630271 7 1 0.000688921 -0.000370792 -0.001269607 8 1 -0.000143048 0.000084278 0.000205667 9 1 -0.000221911 -0.000029727 0.000201073 10 6 0.009881094 -0.002224193 -0.014495667 11 6 0.006200941 -0.003114228 -0.007664784 12 1 0.000054284 0.000077959 0.000273451 13 1 -0.000031309 0.000212344 0.000242219 14 1 -0.000667801 0.000363822 -0.000365959 15 16 -0.007951850 -0.004214050 0.026410143 16 8 -0.007402081 0.009235922 0.001189204 17 8 -0.006388368 0.006317933 0.002232457 18 1 0.000029169 -0.000162350 -0.000618098 19 1 -0.000044087 -0.000688252 -0.000304560 ------------------------------------------------------------------- Cartesian Forces: Max 0.026410143 RMS 0.005287619 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 = 0.000003843 at pt 33 Maximum DWI gradient std dev = 0.004964970 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26466 NET REACTION COORDINATE UP TO THIS POINT = 3.98577 # 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 -2.578448 -1.137592 -0.209603 2 6 0 -1.458979 -1.377615 0.584534 3 6 0 -0.537907 -0.343799 0.829371 4 6 0 -0.787855 0.944017 0.311032 5 6 0 -1.942584 1.189014 -0.447257 6 6 0 -2.824654 0.144629 -0.723764 7 1 0 0.960169 -1.636674 1.724624 8 1 0 -3.260538 -1.953803 -0.445894 9 1 0 -1.266861 -2.376680 0.971374 10 6 0 0.817509 -0.614487 1.354886 11 6 0 0.363922 1.894284 0.361786 12 1 0 -2.125500 2.181685 -0.855555 13 1 0 -3.696269 0.317218 -1.352098 14 1 0 0.700940 2.130312 1.387991 15 16 0 1.970606 -0.288091 -0.154913 16 8 0 1.503099 1.293219 -0.323892 17 8 0 1.734463 -1.339839 -1.125907 18 1 0 0.206672 2.832308 -0.200672 19 1 0 1.137925 0.068540 2.154236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393368 0.000000 3 C 2.423506 1.406092 0.000000 4 C 2.794706 2.432116 1.410539 0.000000 5 C 2.423613 2.808211 2.439757 1.403006 0.000000 6 C 1.403236 2.427744 2.807134 2.420408 1.394720 7 H 4.063512 2.686856 2.171920 3.422543 4.596472 8 H 1.089624 2.153924 3.410444 3.883872 3.407976 9 H 2.156457 1.088433 2.164288 3.419434 3.896574 10 C 3.775419 2.521549 1.478713 2.468959 3.757452 11 C 4.263367 3.752055 2.457834 1.494046 2.543998 12 H 3.411747 3.897015 3.426003 2.163803 1.088835 13 H 2.161317 3.410054 3.894997 3.408482 2.157354 14 H 4.897539 4.197183 2.822769 2.187154 3.352968 15 S 4.628016 3.673677 2.695285 3.056845 4.192894 16 O 4.751939 4.090538 2.859292 2.402819 3.449465 17 O 4.413810 3.622859 3.158935 3.693627 4.514015 18 H 4.849441 4.595040 3.420971 2.194668 2.716712 19 H 4.566609 3.361435 2.175708 2.805796 4.184825 6 7 8 9 10 6 C 0.000000 7 H 4.846910 0.000000 8 H 2.161163 4.756689 0.000000 9 H 3.414266 2.464682 2.482383 0.000000 10 C 4.261737 1.096324 4.654788 2.756267 0.000000 11 C 3.795620 3.831515 5.347601 4.612178 2.736041 12 H 2.157726 5.546039 4.307946 4.985341 4.622329 13 H 1.088257 5.913233 2.483667 4.307857 5.345094 14 H 4.564237 3.790872 5.977996 4.935462 2.747472 15 S 4.848233 2.524345 5.497648 4.013966 1.927605 16 O 4.495398 3.616001 5.766305 4.776877 2.632047 17 O 4.811539 2.968698 5.078327 3.805466 2.742494 18 H 4.084872 4.924055 5.915111 5.538822 3.830571 19 H 4.898031 1.767462 5.495182 3.627845 1.099160 11 12 13 14 15 11 C 0.000000 12 H 2.785990 0.000000 13 H 4.680778 2.487993 0.000000 14 H 1.105616 3.609002 5.489156 0.000000 15 S 2.758836 4.834127 5.823498 3.137082 0.000000 16 O 1.459163 3.773429 5.389175 2.067542 1.657606 17 O 3.814599 5.231972 5.682415 4.407925 1.450781 18 H 1.104977 2.508228 4.783765 1.805810 3.584752 19 H 2.673069 4.916723 5.977094 2.242541 2.480467 16 17 18 19 16 O 0.000000 17 O 2.762200 0.000000 18 H 2.016110 4.538392 0.000000 19 H 2.788245 3.619217 3.748498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697805 0.8548930 0.7099222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7606103939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000059 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650716520014E-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=1.04D-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=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.93D-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=4.47D-07 Max=4.72D-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 -0.001628780 0.000942936 0.002040138 2 6 -0.000104684 -0.000697683 0.000747875 3 6 0.003160784 -0.003338011 -0.006416782 4 6 0.003228183 -0.003031363 -0.005712274 5 6 0.000900069 0.000223402 0.001002645 6 6 -0.000773463 0.000575293 0.002473859 7 1 0.000450635 -0.000424858 -0.001000619 8 1 -0.000216286 0.000115221 0.000286013 9 1 -0.000206839 -0.000033970 0.000197740 10 6 0.006400487 -0.002871740 -0.010077788 11 6 0.001830917 -0.000433023 -0.005139149 12 1 0.000004832 0.000072275 0.000258832 13 1 -0.000106664 0.000174070 0.000298278 14 1 -0.000448840 0.000295634 -0.000326222 15 16 -0.003962426 -0.002803795 0.021484096 16 8 -0.002080984 0.005532337 -0.001286381 17 8 -0.006239708 0.006428087 0.001837017 18 1 -0.000147554 -0.000049895 -0.000472829 19 1 -0.000059679 -0.000674918 -0.000194447 ------------------------------------------------------------------- Cartesian Forces: Max 0.021484096 RMS 0.004020238 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 = 0.000002005 at pt 33 Maximum DWI gradient std dev = 0.004001113 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26447 NET REACTION COORDINATE UP TO THIS POINT = 4.25024 # 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 -2.581487 -1.136051 -0.205663 2 6 0 -1.459206 -1.379131 0.585313 3 6 0 -0.532486 -0.349514 0.818130 4 6 0 -0.782446 0.938877 0.301343 5 6 0 -1.941341 1.189173 -0.445997 6 6 0 -2.826363 0.145689 -0.719321 7 1 0 0.967220 -1.646066 1.705686 8 1 0 -3.266059 -1.951090 -0.438769 9 1 0 -1.271047 -2.377631 0.975316 10 6 0 0.826523 -0.620259 1.340138 11 6 0 0.365614 1.894461 0.353381 12 1 0 -2.125839 2.183119 -0.850396 13 1 0 -3.699478 0.320647 -1.345010 14 1 0 0.693015 2.136456 1.381630 15 16 0 1.969214 -0.289502 -0.141727 16 8 0 1.502248 1.299291 -0.326297 17 8 0 1.725988 -1.330975 -1.123773 18 1 0 0.202943 2.831624 -0.210345 19 1 0 1.135966 0.054638 2.152682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394362 0.000000 3 C 2.421818 1.404680 0.000000 4 C 2.792657 2.431421 1.410497 0.000000 5 C 2.423678 2.809312 2.439354 1.401501 0.000000 6 C 1.402378 2.428221 2.805504 2.418367 1.395288 7 H 4.062843 2.685896 2.172077 3.422782 4.596525 8 H 1.089617 2.154205 3.408411 3.881754 3.408252 9 H 2.157194 1.088351 2.164126 3.419386 3.897629 10 C 3.777575 2.523926 1.480776 2.469570 3.758375 11 C 4.264029 3.755019 2.461300 1.494620 2.541354 12 H 3.411772 3.898113 3.425928 2.163180 1.088810 13 H 2.161015 3.410895 3.893344 3.406137 2.157222 14 H 4.893993 4.198277 2.828327 2.185909 3.343262 15 S 4.629213 3.670142 2.680192 3.045793 4.191837 16 O 4.756295 4.095753 2.858043 2.396593 3.447428 17 O 4.408545 3.615074 3.136073 3.670889 4.501092 18 H 4.847218 4.596332 3.423193 2.194380 2.711297 19 H 4.560591 3.353693 2.174419 2.808850 4.184509 6 7 8 9 10 6 C 0.000000 7 H 4.845855 0.000000 8 H 2.160676 4.755247 0.000000 9 H 3.414373 2.465455 2.482266 0.000000 10 C 4.262818 1.098044 4.656699 2.760662 0.000000 11 C 3.794418 3.837446 5.348347 4.616951 2.740427 12 H 2.158480 5.546461 4.308273 4.986415 4.623181 13 H 1.088314 5.912087 2.483931 4.308351 5.346027 14 H 4.556662 3.806267 5.974626 4.939597 2.760258 15 S 4.849800 2.501438 5.500653 4.013398 1.900281 16 O 4.496903 3.618057 5.771861 4.785929 2.630262 17 O 4.802918 2.946328 5.076840 3.805770 2.717537 18 H 4.080441 4.930010 5.912741 5.542091 3.835145 19 H 4.894562 1.766543 5.487840 3.618817 1.100668 11 12 13 14 15 11 C 0.000000 12 H 2.782039 0.000000 13 H 4.678290 2.487927 0.000000 14 H 1.105915 3.595839 5.479574 0.000000 15 S 2.754335 4.835858 5.827026 3.136013 0.000000 16 O 1.451940 3.770789 5.390128 2.067056 1.666249 17 O 3.799479 5.221127 5.675604 4.400813 1.451977 18 H 1.105677 2.500690 4.777171 1.804941 3.586899 19 H 2.686238 4.918158 5.973787 2.263778 2.465168 16 17 18 19 16 O 0.000000 17 O 2.757594 0.000000 18 H 2.012382 4.525621 0.000000 19 H 2.797975 3.605996 3.763785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775589 0.8571977 0.7102379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9869367762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000218 -0.000119 -0.000149 Rot= 1.000000 -0.000039 -0.000073 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667455168772E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=5.05D-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=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-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=4.62D-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=2.84D-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 -0.001640675 0.000707765 0.002173705 2 6 -0.000128245 -0.000873238 0.000132444 3 6 0.002624612 -0.002849575 -0.005638377 4 6 0.002603339 -0.002487720 -0.004779402 5 6 0.000492516 -0.000049098 0.000422569 6 6 -0.001049557 0.000567746 0.002307267 7 1 0.000209528 -0.000432966 -0.000718047 8 1 -0.000270184 0.000128254 0.000349674 9 1 -0.000168032 -0.000037571 0.000149007 10 6 0.003407070 -0.003192824 -0.005861704 11 6 0.000359434 0.000374844 -0.004047565 12 1 -0.000024531 0.000047606 0.000208888 13 1 -0.000171721 0.000138088 0.000338190 14 1 -0.000302740 0.000244971 -0.000302008 15 16 -0.000221749 -0.001336928 0.016350835 16 8 0.000435152 0.003433650 -0.001910864 17 8 -0.005839880 0.006291757 0.001268963 18 1 -0.000167480 -0.000030473 -0.000412145 19 1 -0.000146858 -0.000644289 -0.000031431 ------------------------------------------------------------------- Cartesian Forces: Max 0.016350835 RMS 0.003059427 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 = 0.000001026 at pt 33 Maximum DWI gradient std dev = 0.003717053 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.51489 # 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 -2.585576 -1.134600 -0.200539 2 6 0 -1.459584 -1.381304 0.584993 3 6 0 -0.527122 -0.355615 0.805984 4 6 0 -0.776924 0.933505 0.290953 5 6 0 -1.940503 1.188790 -0.445536 6 6 0 -2.829233 0.146881 -0.713980 7 1 0 0.970384 -1.657803 1.688870 8 1 0 -3.274326 -1.947609 -0.428425 9 1 0 -1.275138 -2.379043 0.978477 10 6 0 0.832023 -0.627848 1.329997 11 6 0 0.366141 1.895259 0.344340 12 1 0 -2.126731 2.184131 -0.845630 13 1 0 -3.705164 0.324201 -1.335135 14 1 0 0.685970 2.142865 1.373731 15 16 0 1.970287 -0.290102 -0.129090 16 8 0 1.504191 1.304173 -0.329519 17 8 0 1.716098 -1.320002 -1.122102 18 1 0 0.198867 2.830563 -0.221856 19 1 0 1.130939 0.038190 2.154962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394913 0.000000 3 C 2.420153 1.403695 0.000000 4 C 2.791029 2.431218 1.410492 0.000000 5 C 2.423693 2.810454 2.439085 1.400536 0.000000 6 C 1.401850 2.428707 2.804016 2.416742 1.395521 7 H 4.060599 2.683234 2.172028 3.423760 4.596960 8 H 1.089629 2.154299 3.406661 3.880121 3.408281 9 H 2.157769 1.088272 2.164149 3.419631 3.898713 10 C 3.778799 2.524716 1.481883 2.471062 3.760265 11 C 4.264924 3.758597 2.465253 1.494798 2.538426 12 H 3.411841 3.899242 3.425915 2.162838 1.088788 13 H 2.160760 3.411490 3.891849 3.404409 2.157065 14 H 4.891127 4.200628 2.834843 2.185182 3.334419 15 S 4.634024 3.669422 2.667529 3.036579 4.193034 16 O 4.763449 4.102692 2.858408 2.392878 3.448577 17 O 4.403187 3.605952 3.111205 3.645569 4.485812 18 H 4.845214 4.597965 3.425675 2.194076 2.705984 19 H 4.553714 3.345232 2.173475 2.813549 4.185717 6 7 8 9 10 6 C 0.000000 7 H 4.844343 0.000000 8 H 2.160218 4.752314 0.000000 9 H 3.414662 2.463171 2.482391 0.000000 10 C 4.264135 1.099427 4.657888 2.762313 0.000000 11 C 3.793057 3.846702 5.349561 4.622292 2.748570 12 H 2.158987 5.547636 4.308400 4.987498 4.625452 13 H 1.088361 5.910473 2.483720 4.308753 5.347466 14 H 4.549631 3.824301 5.971909 4.944676 2.774905 15 S 4.854734 2.485033 5.508439 4.015366 1.881130 16 O 4.501744 3.623830 5.780839 4.795999 2.634105 17 O 4.793573 2.927757 5.077343 3.805456 2.696934 18 H 4.075993 4.938779 5.910725 5.545582 3.843142 19 H 4.891381 1.766186 5.479384 3.607816 1.101602 11 12 13 14 15 11 C 0.000000 12 H 2.777389 0.000000 13 H 4.675937 2.488053 0.000000 14 H 1.106004 3.583093 5.470608 0.000000 15 S 2.751949 4.839506 5.834609 3.134847 0.000000 16 O 1.448663 3.771511 5.395275 2.067353 1.673060 17 O 3.782954 5.207948 5.669116 4.391104 1.453059 18 H 1.106052 2.493065 4.771027 1.804466 3.589580 19 H 2.704066 4.921487 5.970802 2.288662 2.455438 16 17 18 19 16 O 0.000000 17 O 2.749435 0.000000 18 H 2.011300 4.509948 0.000000 19 H 2.813304 3.595309 3.783566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849658 0.8586003 0.7101291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1465916686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000347 -0.000174 -0.000071 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680525729268E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-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=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.17D-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=4.35D-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 -0.001764721 0.000500540 0.002125565 2 6 -0.000187601 -0.000896855 -0.000355639 3 6 0.001875316 -0.002333441 -0.004579447 4 6 0.002038001 -0.002032881 -0.004011890 5 6 0.000252645 -0.000278205 0.000018599 6 6 -0.001329862 0.000465398 0.002178816 7 1 0.000042559 -0.000385274 -0.000491201 8 1 -0.000293816 0.000125164 0.000374862 9 1 -0.000120096 -0.000045355 0.000069755 10 6 0.001402053 -0.003058400 -0.002841595 11 6 0.000181657 0.000241402 -0.003577580 12 1 -0.000028045 0.000013755 0.000134065 13 1 -0.000213011 0.000115159 0.000359043 14 1 -0.000217415 0.000197380 -0.000287378 15 16 0.002310699 -0.000179908 0.012110368 16 8 0.001565817 0.002152988 -0.001615344 17 8 -0.005171222 0.006040074 0.000698344 18 1 -0.000114129 -0.000058604 -0.000396408 19 1 -0.000228828 -0.000582936 0.000087063 ------------------------------------------------------------------- Cartesian Forces: Max 0.012110368 RMS 0.002403823 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 = 0.000000381 at pt 33 Maximum DWI gradient std dev = 0.003718135 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26468 NET REACTION COORDINATE UP TO THIS POINT = 4.77957 # 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 -2.590930 -1.133356 -0.194599 2 6 0 -1.460267 -1.383878 0.583502 3 6 0 -0.522666 -0.361653 0.794292 4 6 0 -0.771658 0.928070 0.280263 5 6 0 -1.939996 1.187744 -0.445940 6 6 0 -2.833461 0.148041 -0.707791 7 1 0 0.970226 -1.670250 1.674972 8 1 0 -3.284880 -1.943820 -0.415716 9 1 0 -1.278580 -2.381037 0.979561 10 6 0 0.834357 -0.636137 1.324251 11 6 0 0.366801 1.895437 0.334413 12 1 0 -2.127595 2.184221 -0.842503 13 1 0 -3.713247 0.327965 -1.322780 14 1 0 0.679541 2.149095 1.364566 15 16 0 1.973561 -0.289863 -0.117568 16 8 0 1.508354 1.307846 -0.332433 17 8 0 1.705720 -1.307270 -1.121229 18 1 0 0.195916 2.828144 -0.235528 19 1 0 1.122970 0.020925 2.160509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395207 0.000000 3 C 2.418915 1.403023 0.000000 4 C 2.790111 2.431304 1.410535 0.000000 5 C 2.423715 2.811251 2.438777 1.399934 0.000000 6 C 1.401487 2.428966 2.802823 2.415724 1.395646 7 H 4.057756 2.679666 2.171807 3.425002 4.597368 8 H 1.089638 2.154341 3.405467 3.879230 3.408273 9 H 2.158153 1.088209 2.164172 3.419967 3.899452 10 C 3.779778 2.524504 1.482466 2.473042 3.762599 11 C 4.266335 3.762198 2.469230 1.494932 2.535960 12 H 3.411858 3.900019 3.425839 2.162657 1.088770 13 H 2.160520 3.411779 3.890679 3.403354 2.156963 14 H 4.888913 4.203658 2.841544 2.184628 3.326275 15 S 4.642413 3.671450 2.658532 3.029499 4.196079 16 O 4.773112 4.110599 2.860381 2.391251 3.452307 17 O 4.398873 3.596588 3.086926 3.619161 4.469044 18 H 4.843725 4.599444 3.428074 2.193746 2.701352 19 H 4.546642 3.336695 2.172793 2.819193 4.187696 6 7 8 9 10 6 C 0.000000 7 H 4.842703 0.000000 8 H 2.159855 4.748868 0.000000 9 H 3.414828 2.458850 2.482579 0.000000 10 C 4.265796 1.100388 4.658930 2.761881 0.000000 11 C 3.792263 3.856857 5.351389 4.627281 2.758126 12 H 2.159264 5.548975 4.308385 4.988219 4.628434 13 H 1.088397 5.908833 2.483399 4.308953 5.349483 14 H 4.543134 3.842947 5.969757 4.950209 2.789823 15 S 4.862878 2.474945 5.520478 4.019095 1.869903 16 O 4.509700 3.631572 5.792699 4.805849 2.641580 17 O 4.784665 2.914009 5.080259 3.804252 2.681430 18 H 4.072236 4.948243 5.909319 5.548526 3.852500 19 H 4.888419 1.766111 5.470494 3.596039 1.101978 11 12 13 14 15 11 C 0.000000 12 H 2.773182 0.000000 13 H 4.674404 2.488100 0.000000 14 H 1.106058 3.571051 5.462137 0.000000 15 S 2.749819 4.844183 5.845856 3.133644 0.000000 16 O 1.446751 3.774696 5.404264 2.067471 1.677874 17 O 3.764164 5.192543 5.663905 4.379347 1.454026 18 H 1.106334 2.486315 4.765980 1.804245 3.591087 19 H 2.724006 4.925860 5.967962 2.315007 2.451475 16 17 18 19 16 O 0.000000 17 O 2.738611 0.000000 18 H 2.010768 4.490615 0.000000 19 H 2.831862 3.587966 3.805377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923272 0.8589804 0.7096239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2494932716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691238869621E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-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=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-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=5.79D-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=4.18D-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=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-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 -0.001878259 0.000343958 0.001984015 2 6 -0.000290284 -0.000836647 -0.000642201 3 6 0.001218310 -0.001889584 -0.003536720 4 6 0.001579854 -0.001717464 -0.003409258 5 6 0.000120245 -0.000458609 -0.000258056 6 6 -0.001547269 0.000373961 0.002083354 7 1 -0.000032050 -0.000307105 -0.000338837 8 1 -0.000290349 0.000113515 0.000363959 9 1 -0.000081118 -0.000055844 -0.000005271 10 6 0.000370573 -0.002590646 -0.001247157 11 6 0.000277778 -0.000089217 -0.003257711 12 1 -0.000015205 -0.000016549 0.000056594 13 1 -0.000231455 0.000103925 0.000364447 14 1 -0.000171894 0.000155733 -0.000271840 15 16 0.003434837 0.000421467 0.009195321 16 8 0.002176200 0.001301389 -0.001051547 17 8 -0.004326415 0.005729860 0.000230561 18 1 -0.000055798 -0.000093480 -0.000386096 19 1 -0.000257700 -0.000488665 0.000126445 ------------------------------------------------------------------- Cartesian Forces: Max 0.009195321 RMS 0.001993877 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003869143 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 5.04464 # 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 -2.597435 -1.132325 -0.188172 2 6 0 -1.461389 -1.386618 0.581155 3 6 0 -0.519373 -0.367403 0.783774 4 6 0 -0.766863 0.922611 0.269569 5 6 0 -1.939736 1.186035 -0.447177 6 6 0 -2.838977 0.149145 -0.700867 7 1 0 0.968380 -1.681805 1.663763 8 1 0 -3.296887 -1.940060 -0.401781 9 1 0 -1.281333 -2.383602 0.978302 10 6 0 0.834698 -0.644004 1.321196 11 6 0 0.367859 1.894644 0.323841 12 1 0 -2.127957 2.183215 -0.841661 13 1 0 -3.723289 0.332025 -1.308496 14 1 0 0.673308 2.154956 1.354607 15 16 0 1.978167 -0.289138 -0.107105 16 8 0 1.514388 1.310413 -0.334352 17 8 0 1.695819 -1.293285 -1.121284 18 1 0 0.194404 2.824168 -0.250994 19 1 0 1.113407 0.004774 2.167293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395396 0.000000 3 C 2.418290 1.402586 0.000000 4 C 2.789854 2.431459 1.410600 0.000000 5 C 2.423726 2.811552 2.438409 1.399553 0.000000 6 C 1.401201 2.428971 2.802060 2.415296 1.395756 7 H 4.055444 2.676369 2.171507 3.426051 4.597576 8 H 1.089632 2.154418 3.404905 3.878997 3.408283 9 H 2.158351 1.088174 2.164136 3.420238 3.899717 10 C 3.781029 2.524113 1.482848 2.474914 3.764793 11 C 4.268216 3.765506 2.472968 1.495121 2.534085 12 H 3.411783 3.900311 3.425672 2.162529 1.088766 13 H 2.160323 3.411848 3.889970 3.402871 2.156911 14 H 4.887141 4.206888 2.847917 2.184050 3.318619 15 S 4.653351 3.675420 2.652828 3.024138 4.200208 16 O 4.784916 4.119147 2.863818 2.391488 3.458203 17 O 4.396434 3.588171 3.064895 3.592975 4.451821 18 H 4.842742 4.600526 3.430210 2.193385 2.697502 19 H 4.539996 3.328871 2.172237 2.824747 4.189572 6 7 8 9 10 6 C 0.000000 7 H 4.841469 0.000000 8 H 2.159609 4.746122 0.000000 9 H 3.414773 2.454298 2.482704 0.000000 10 C 4.267752 1.101024 4.660301 2.760681 0.000000 11 C 3.792175 3.866135 5.353676 4.631580 2.767198 12 H 2.159355 5.550030 4.308282 4.988472 4.631246 13 H 1.088423 5.907756 2.483208 4.308970 5.351929 14 H 4.537003 3.860489 5.967957 4.955879 2.803808 15 S 4.873348 2.468839 5.535213 4.023584 1.863732 16 O 4.520471 3.639225 5.806763 4.815066 2.650012 17 O 4.777210 2.904583 5.085580 3.802694 2.669982 18 H 4.069341 4.956725 5.908445 5.550661 3.861343 19 H 4.885543 1.766104 5.461979 3.585083 1.102031 11 12 13 14 15 11 C 0.000000 12 H 2.769615 0.000000 13 H 4.673734 2.487955 0.000000 14 H 1.106137 3.559702 5.453921 0.000000 15 S 2.747309 4.848954 5.859674 3.132547 0.000000 16 O 1.445362 3.779659 5.416590 2.067184 1.680862 17 O 3.743629 5.175472 5.660690 4.366455 1.454851 18 H 1.106588 2.480538 4.762079 1.804203 3.590987 19 H 2.743313 4.930097 5.965051 2.340390 2.450935 16 17 18 19 16 O 0.000000 17 O 2.726064 0.000000 18 H 2.010164 4.468229 0.000000 19 H 2.850212 3.583142 3.826443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999981 0.8584698 0.7087961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3134874077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000478 -0.000236 -0.000030 Rot= 1.000000 0.000016 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700408144972E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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=9.52D-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=5.81D-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=1.56D-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 -0.001910031 0.000248230 0.001830097 2 6 -0.000391371 -0.000747594 -0.000737592 3 6 0.000749561 -0.001550847 -0.002725727 4 6 0.001226312 -0.001497057 -0.002943488 5 6 0.000039954 -0.000576597 -0.000442430 6 6 -0.001667639 0.000316533 0.001992633 7 1 -0.000050736 -0.000230557 -0.000237429 8 1 -0.000272095 0.000099531 0.000336430 9 1 -0.000057967 -0.000061953 -0.000053144 10 6 -0.000069635 -0.002033354 -0.000581843 11 6 0.000343424 -0.000334987 -0.002965483 12 1 -0.000000107 -0.000038191 -0.000006118 13 1 -0.000233582 0.000097282 0.000359133 14 1 -0.000151318 0.000126311 -0.000254777 15 16 0.003638401 0.000548217 0.007283173 16 8 0.002504143 0.000780693 -0.000463461 17 8 -0.003436207 0.005353701 -0.000135819 18 1 -0.000015721 -0.000118278 -0.000369835 19 1 -0.000245386 -0.000381083 0.000115681 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283173 RMS 0.001712484 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 = 0.004238049 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 5.31009 # 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 -2.604835 -1.131428 -0.181374 2 6 0 -1.462991 -1.389386 0.578391 3 6 0 -0.517098 -0.372849 0.774364 4 6 0 -0.762571 0.917124 0.258911 5 6 0 -1.939681 1.183774 -0.449153 6 6 0 -2.845563 0.150223 -0.693325 7 1 0 0.965984 -1.691724 1.654828 8 1 0 -3.309725 -1.936424 -0.387213 9 1 0 -1.283699 -2.386569 0.975347 10 6 0 0.833984 -0.650933 1.319357 11 6 0 0.369170 1.893039 0.312858 12 1 0 -2.127737 2.181224 -0.843067 13 1 0 -3.734814 0.336367 -1.292728 14 1 0 0.666751 2.160647 1.344183 15 16 0 1.983376 -0.288334 -0.097455 16 8 0 1.521935 1.312201 -0.334902 17 8 0 1.687031 -1.278496 -1.122310 18 1 0 0.194032 2.818862 -0.267867 19 1 0 1.103336 -0.009173 2.173726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395562 0.000000 3 C 2.418164 1.402307 0.000000 4 C 2.790044 2.431593 1.410666 0.000000 5 C 2.423694 2.811447 2.437993 1.399301 0.000000 6 C 1.400954 2.428819 2.801689 2.415315 1.395876 7 H 4.054173 2.673957 2.171217 3.426744 4.597621 8 H 1.089614 2.154546 3.404819 3.879202 3.408298 9 H 2.158422 1.088161 2.164056 3.420415 3.899598 10 C 3.782664 2.523973 1.483163 2.476355 3.766563 11 C 4.270407 3.768506 2.476430 1.495380 2.532689 12 H 3.411616 3.900217 3.425424 2.162402 1.088780 13 H 2.160181 3.411816 3.889672 3.402806 2.156901 14 H 4.885525 4.210104 2.853909 2.183375 3.311166 15 S 4.665783 3.680561 2.649450 3.019992 4.204898 16 O 4.798450 4.128251 2.868366 2.393255 3.465881 17 O 4.396260 3.581525 3.045612 3.567782 4.434969 18 H 4.842099 4.601221 3.432050 2.192988 2.694273 19 H 4.533926 3.322066 2.171701 2.829515 4.190772 6 7 8 9 10 6 C 0.000000 7 H 4.840918 0.000000 8 H 2.159455 4.744629 0.000000 9 H 3.414557 2.450628 2.482737 0.000000 10 C 4.269872 1.101459 4.662102 2.759594 0.000000 11 C 3.792667 3.873964 5.356226 4.635290 2.775047 12 H 2.159320 5.550704 4.308123 4.988363 4.633464 13 H 1.088440 5.907516 2.483191 4.308887 5.354593 14 H 4.530959 3.876442 5.966246 4.961600 2.816659 15 S 4.885289 2.464769 5.551314 4.028309 1.860090 16 O 4.533618 3.645775 5.822477 4.823820 2.657771 17 O 4.771758 2.898820 5.093212 3.801740 2.661440 18 H 4.067159 4.963673 5.907902 5.552097 3.868888 19 H 4.882540 1.766097 5.454156 3.575761 1.101977 11 12 13 14 15 11 C 0.000000 12 H 2.766543 0.000000 13 H 4.673738 2.487648 0.000000 14 H 1.106254 3.548753 5.445647 0.000000 15 S 2.744523 4.853443 5.875086 3.131985 0.000000 16 O 1.444241 3.785966 5.431675 2.066525 1.682564 17 O 3.722244 5.157528 5.659790 4.353420 1.455531 18 H 1.106826 2.475489 4.759092 1.804277 3.589633 19 H 2.760478 4.933429 5.961829 2.363656 2.451666 16 17 18 19 16 O 0.000000 17 O 2.712744 0.000000 18 H 2.009440 4.443812 0.000000 19 H 2.866090 3.579907 3.845256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080682 0.8572714 0.7077070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3513034408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 -0.000075 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708431573581E-01 A.U. after 16 cycles NFock= 15 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=9.10D-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=9.49D-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=8.15D-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 -0.001862569 0.000197644 0.001700056 2 6 -0.000465800 -0.000651403 -0.000703463 3 6 0.000442522 -0.001295166 -0.002167957 4 6 0.000958054 -0.001322218 -0.002589617 5 6 -0.000020605 -0.000631299 -0.000556880 6 6 -0.001689163 0.000280155 0.001887799 7 1 -0.000049663 -0.000169192 -0.000165380 8 1 -0.000248782 0.000087204 0.000307810 9 1 -0.000047408 -0.000060678 -0.000072123 10 6 -0.000242768 -0.001543650 -0.000343168 11 6 0.000342365 -0.000455089 -0.002685927 12 1 0.000009278 -0.000051595 -0.000048335 13 1 -0.000224294 0.000090540 0.000345968 14 1 -0.000145785 0.000109072 -0.000238297 15 16 0.003420589 0.000417563 0.005933726 16 8 0.002624507 0.000498950 0.000080085 17 8 -0.002590235 0.004913352 -0.000422948 18 1 0.000007686 -0.000131902 -0.000349171 19 1 -0.000217929 -0.000282289 0.000087821 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933726 RMS 0.001491618 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 = 0.004568823 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 5.57570 # 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 -2.612884 -1.130578 -0.174182 2 6 0 -1.465056 -1.392090 0.575593 3 6 0 -0.515601 -0.378021 0.765716 4 6 0 -0.758744 0.911630 0.248201 5 6 0 -1.939840 1.181112 -0.451763 6 6 0 -2.852943 0.151288 -0.685296 7 1 0 0.963455 -1.699932 1.647830 8 1 0 -3.323063 -1.932875 -0.372114 9 1 0 -1.286011 -2.389687 0.971612 10 6 0 0.832698 -0.656878 1.317932 11 6 0 0.370515 1.890922 0.301617 12 1 0 -2.127135 2.178470 -0.846345 13 1 0 -3.747376 0.340885 -1.275858 14 1 0 0.659401 2.166509 1.333476 15 16 0 1.988768 -0.287724 -0.088474 16 8 0 1.530640 1.313542 -0.333853 17 8 0 1.679724 -1.263285 -1.124305 18 1 0 0.194438 2.812535 -0.285910 19 1 0 1.093271 -0.020653 2.179073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418334 1.402122 0.000000 4 C 2.790493 2.431705 1.410724 0.000000 5 C 2.423623 2.811094 2.437541 1.399127 0.000000 6 C 1.400731 2.428598 2.801566 2.415617 1.396006 7 H 4.053897 2.672475 2.170986 3.427125 4.597589 8 H 1.089593 2.154712 3.405006 3.879656 3.408308 9 H 2.158423 1.088158 2.163960 3.420530 3.899242 10 C 3.784552 2.524140 1.483447 2.477344 3.767890 11 C 4.272764 3.771281 2.479656 1.495692 2.531631 12 H 3.411385 3.899892 3.425117 2.162269 1.088805 13 H 2.160085 3.411753 3.889630 3.403003 2.156920 14 H 4.883816 4.213234 2.859654 2.182585 3.303655 15 S 4.678990 3.686396 2.647577 3.016724 4.209919 16 O 4.813315 4.137842 2.873594 2.396164 3.475006 17 O 4.398503 3.577134 3.029080 3.544031 4.419122 18 H 4.841660 4.601628 3.433616 2.192549 2.691503 19 H 4.528281 3.316177 2.171120 2.833264 4.191098 6 7 8 9 10 6 C 0.000000 7 H 4.841011 0.000000 8 H 2.159359 4.744330 0.000000 9 H 3.414260 2.448087 2.482712 0.000000 10 C 4.272003 1.101768 4.664202 2.758894 0.000000 11 C 3.793548 3.880477 5.358905 4.638598 2.781689 12 H 2.159212 5.551095 4.307933 4.988037 4.635073 13 H 1.088449 5.908030 2.483300 4.308766 5.357272 14 H 4.524723 3.891097 5.964395 4.967343 2.828743 15 S 4.898071 2.461778 5.567991 4.033139 1.857619 16 O 4.548642 3.650999 5.839445 4.832356 2.664220 17 O 4.768524 2.896279 5.103138 3.802267 2.655128 18 H 4.065498 4.969215 5.907551 5.553035 3.875114 19 H 4.879220 1.766083 5.446940 3.568091 1.101927 11 12 13 14 15 11 C 0.000000 12 H 2.763831 0.000000 13 H 4.674192 2.487243 0.000000 14 H 1.106407 3.537873 5.437022 0.000000 15 S 2.741790 4.857689 5.891383 3.132478 0.000000 16 O 1.443288 3.793424 5.448935 2.065574 1.683492 17 O 3.700852 5.139564 5.661250 4.341110 1.456082 18 H 1.107051 2.470997 4.756779 1.804425 3.587507 19 H 2.775129 4.935617 5.958115 2.384735 2.452552 16 17 18 19 16 O 0.000000 17 O 2.699459 0.000000 18 H 2.008660 4.418291 0.000000 19 H 2.878570 3.577760 3.861476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8164153 0.8555522 0.7063950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3685691003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000507 -0.000201 -0.000065 Rot= 1.000000 0.000073 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715521717273E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-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=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-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 -0.001765142 0.000173372 0.001598393 2 6 -0.000512496 -0.000552825 -0.000599389 3 6 0.000248405 -0.001092471 -0.001795596 4 6 0.000753376 -0.001168536 -0.002317645 5 6 -0.000074020 -0.000637529 -0.000619716 6 6 -0.001633523 0.000251381 0.001762636 7 1 -0.000045282 -0.000124271 -0.000113889 8 1 -0.000224955 0.000077978 0.000284011 9 1 -0.000044076 -0.000053867 -0.000070454 10 6 -0.000309322 -0.001170609 -0.000273256 11 6 0.000296070 -0.000481249 -0.002422519 12 1 0.000011780 -0.000058539 -0.000072621 13 1 -0.000207484 0.000082335 0.000326383 14 1 -0.000147938 0.000100039 -0.000224082 15 16 0.003056496 0.000204472 0.004884260 16 8 0.002600142 0.000359512 0.000557993 17 8 -0.001834166 0.004432080 -0.000636960 18 1 0.000021001 -0.000137798 -0.000326681 19 1 -0.000188867 -0.000203475 0.000059132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004884260 RMS 0.001306268 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 = 0.005043400 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 5.84137 # 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 -2.621394 -1.129710 -0.166533 2 6 0 -1.467553 -1.394648 0.573048 3 6 0 -0.514675 -0.382929 0.757514 4 6 0 -0.755334 0.906175 0.237347 5 6 0 -1.940241 1.178188 -0.454905 6 6 0 -2.860858 0.152332 -0.676928 7 1 0 0.960840 -1.706690 1.642380 8 1 0 -3.336741 -1.929337 -0.356374 9 1 0 -1.288517 -2.392706 0.967903 10 6 0 0.831059 -0.662009 1.316519 11 6 0 0.371711 1.888561 0.290217 12 1 0 -2.126423 2.175166 -0.851058 13 1 0 -3.760569 0.345442 -1.258269 14 1 0 0.650929 2.172839 1.322573 15 16 0 1.994127 -0.287429 -0.080130 16 8 0 1.540193 1.314670 -0.331057 17 8 0 1.674101 -1.247982 -1.127212 18 1 0 0.195373 2.805437 -0.304995 19 1 0 1.083430 -0.029918 2.183124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395894 0.000000 3 C 2.418639 1.401992 0.000000 4 C 2.791080 2.431817 1.410772 0.000000 5 C 2.423535 2.810623 2.437065 1.399003 0.000000 6 C 1.400528 2.428350 2.801554 2.416073 1.396141 7 H 4.054316 2.671692 2.170824 3.427307 4.597542 8 H 1.089570 2.154896 3.405317 3.880244 3.408318 9 H 2.158394 1.088157 2.163862 3.420616 3.898771 10 C 3.786505 2.524505 1.483702 2.477994 3.768868 11 C 4.275191 3.773903 2.482682 1.496031 2.530802 12 H 3.411126 3.899456 3.424776 2.162140 1.088837 13 H 2.160019 3.411679 3.889697 3.403341 2.156955 14 H 4.881841 4.216244 2.865287 2.181680 3.295894 15 S 4.692541 3.692669 2.646669 3.014136 4.215180 16 O 4.829169 4.147812 2.879116 2.399874 3.485310 17 O 4.403201 3.575247 3.015170 3.522012 4.404743 18 H 4.841356 4.601847 3.434934 2.192071 2.689100 19 H 4.522848 3.310944 2.170465 2.836084 4.190621 6 7 8 9 10 6 C 0.000000 7 H 4.841542 0.000000 8 H 2.159298 4.744870 0.000000 9 H 3.413934 2.446456 2.482668 0.000000 10 C 4.274018 1.101992 4.666395 2.758523 0.000000 11 C 3.794648 3.886032 5.361626 4.641644 2.787419 12 H 2.159067 5.551327 4.307729 4.987601 4.636233 13 H 1.088453 5.909037 2.483479 4.308636 5.359808 14 H 4.518086 3.905005 5.962233 4.973072 2.840571 15 S 4.911256 2.459476 5.584830 4.038108 1.855712 16 O 4.565074 3.654958 5.857364 4.840820 2.669202 17 O 4.767545 2.896514 5.115367 3.804866 2.650642 18 H 4.064215 4.973680 5.907330 5.553637 3.880282 19 H 4.875502 1.766068 5.440106 3.561694 1.101924 11 12 13 14 15 11 C 0.000000 12 H 2.761399 0.000000 13 H 4.674908 2.486794 0.000000 14 H 1.106588 3.526807 5.427840 0.000000 15 S 2.739401 4.861856 5.908051 3.134433 0.000000 16 O 1.442456 3.801964 5.467834 2.064397 1.683966 17 O 3.680112 5.122323 5.664964 4.330167 1.456523 18 H 1.107264 2.467015 4.754975 1.804630 3.584954 19 H 2.787508 4.936782 5.953857 2.404109 2.453161 16 17 18 19 16 O 0.000000 17 O 2.686816 0.000000 18 H 2.007885 4.392366 0.000000 19 H 2.887499 3.576436 3.875386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248632 0.8534333 0.7048859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674373992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721822174501E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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=8.30D-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=8.40D-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=9.83D-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 -0.001644119 0.000163323 0.001517023 2 6 -0.000538915 -0.000454039 -0.000465563 3 6 0.000125966 -0.000923847 -0.001537040 4 6 0.000594257 -0.001028263 -0.002096814 5 6 -0.000121416 -0.000614467 -0.000646669 6 6 -0.001529369 0.000224258 0.001619529 7 1 -0.000041950 -0.000093144 -0.000079595 8 1 -0.000202198 0.000071629 0.000265148 9 1 -0.000044111 -0.000044304 -0.000057247 10 6 -0.000331580 -0.000908455 -0.000271041 11 6 0.000230239 -0.000453489 -0.002179716 12 1 0.000009615 -0.000060969 -0.000084426 13 1 -0.000186661 0.000073048 0.000301683 14 1 -0.000152535 0.000095179 -0.000213015 15 16 0.002669056 0.000006639 0.004016393 16 8 0.002484189 0.000294983 0.000960137 17 8 -0.001187460 0.003937972 -0.000779919 18 1 0.000029133 -0.000139495 -0.000303707 19 1 -0.000162140 -0.000146559 0.000034840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016393 RMS 0.001147901 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 = 0.005807103 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.10707 # 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 -2.630235 -1.128776 -0.158378 2 6 0 -1.470461 -1.396980 0.570963 3 6 0 -0.514173 -0.387561 0.749563 4 6 0 -0.752305 0.900806 0.226317 5 6 0 -1.940903 1.175103 -0.458497 6 6 0 -2.869085 0.153337 -0.668384 7 1 0 0.958093 -1.712379 1.637988 8 1 0 -3.350666 -1.925742 -0.339870 9 1 0 -1.291378 -2.395427 0.964810 10 6 0 0.829177 -0.666564 1.314886 11 6 0 0.372635 1.886145 0.278727 12 1 0 -2.125812 2.171480 -0.856846 13 1 0 -3.774038 0.349907 -1.240355 14 1 0 0.641172 2.179833 1.311501 15 16 0 1.999348 -0.287459 -0.072442 16 8 0 1.550332 1.315730 -0.326446 17 8 0 1.670250 -1.232865 -1.130921 18 1 0 0.196693 2.797739 -0.325032 19 1 0 1.073937 -0.037466 2.185904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396048 0.000000 3 C 2.418983 1.401896 0.000000 4 C 2.791740 2.431943 1.410809 0.000000 5 C 2.423450 2.810109 2.436573 1.398919 0.000000 6 C 1.400346 2.428089 2.801563 2.416600 1.396274 7 H 4.055074 2.671309 2.170716 3.427392 4.597498 8 H 1.089548 2.155082 3.405666 3.880904 3.408335 9 H 2.158354 1.088156 2.163772 3.420690 3.898252 10 C 3.788361 2.524928 1.483921 2.478451 3.769612 11 C 4.277621 3.776416 2.485529 1.496373 2.530126 12 H 3.410863 3.898978 3.424415 2.162030 1.088871 13 H 2.159968 3.411591 3.889776 3.403746 2.156997 14 H 4.879502 4.219120 2.870906 2.180668 3.287778 15 S 4.706191 3.699267 2.646412 3.012113 4.220628 16 O 4.845719 4.158043 2.884645 2.404131 3.496560 17 O 4.410311 3.575948 3.003742 3.501917 4.392140 18 H 4.841159 4.601943 3.436018 2.191562 2.687021 19 H 4.517467 3.306096 2.169731 2.838221 4.189563 6 7 8 9 10 6 C 0.000000 7 H 4.842266 0.000000 8 H 2.159262 4.745825 0.000000 9 H 3.413602 2.445372 2.482631 0.000000 10 C 4.275832 1.102154 4.668494 2.758310 0.000000 11 C 3.795839 3.890981 5.364338 4.644514 2.792559 12 H 2.158905 5.551489 4.307524 4.987118 4.637120 13 H 1.088453 5.910241 2.483686 4.308504 5.362095 14 H 4.510935 3.918718 5.959659 4.978749 2.852601 15 S 4.924539 2.457678 5.601619 4.043303 1.854103 16 O 4.582502 3.657758 5.875977 4.849262 2.672738 17 O 4.768759 2.898959 5.129857 3.809840 2.647654 18 H 4.063219 4.977384 5.907221 5.554010 3.884684 19 H 4.871426 1.766059 5.433436 3.556089 1.101973 11 12 13 14 15 11 C 0.000000 12 H 2.759199 0.000000 13 H 4.675740 2.486334 0.000000 14 H 1.106791 3.515394 5.417996 0.000000 15 S 2.737530 4.866068 5.924715 3.138067 0.000000 16 O 1.441727 3.811517 5.487892 2.063036 1.684146 17 O 3.660484 5.106346 5.670751 4.320988 1.456872 18 H 1.107468 2.463546 4.753568 1.804885 3.582152 19 H 2.798112 4.937222 5.949132 2.422454 2.453366 16 17 18 19 16 O 0.000000 17 O 2.675238 0.000000 18 H 2.007160 4.366532 0.000000 19 H 2.893095 3.575737 3.887512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332585 0.8510032 0.7032008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3490424522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000541 -0.000145 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727446151544E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.91D-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=7.67D-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 -0.001516604 0.000161110 0.001446064 2 6 -0.000552614 -0.000358633 -0.000325712 3 6 0.000046616 -0.000781079 -0.001342832 4 6 0.000468515 -0.000900922 -0.001904102 5 6 -0.000159725 -0.000577280 -0.000650075 6 6 -0.001400649 0.000198090 0.001465344 7 1 -0.000039767 -0.000072633 -0.000059506 8 1 -0.000181007 0.000067446 0.000249465 9 1 -0.000045466 -0.000034002 -0.000039233 10 6 -0.000332016 -0.000734375 -0.000297954 11 6 0.000162842 -0.000401601 -0.001959587 12 1 0.000005524 -0.000060612 -0.000088703 13 1 -0.000164639 0.000063605 0.000273529 14 1 -0.000156306 0.000091733 -0.000205199 15 16 0.002309938 -0.000136159 0.003282460 16 8 0.002313826 0.000267897 0.001279743 17 8 -0.000654835 0.003455539 -0.000858944 18 1 0.000034675 -0.000139396 -0.000280686 19 1 -0.000138308 -0.000108729 0.000015929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455539 RMS 0.001012748 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 = 0.006879635 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.37278 # 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 -2.639311 -1.127735 -0.149706 2 6 0 -1.473770 -1.399021 0.569482 3 6 0 -0.514001 -0.391909 0.741776 4 6 0 -0.749633 0.895561 0.215145 5 6 0 -1.941820 1.171924 -0.462470 6 6 0 -2.877449 0.154291 -0.659824 7 1 0 0.955174 -1.717400 1.634121 8 1 0 -3.364768 -1.922031 -0.322552 9 1 0 -1.294705 -2.397710 0.962720 10 6 0 0.827129 -0.670780 1.312883 11 6 0 0.373223 1.883793 0.267203 12 1 0 -2.125408 2.167524 -0.863452 13 1 0 -3.787486 0.354187 -1.222496 14 1 0 0.630115 2.187587 1.300250 15 16 0 2.004388 -0.287759 -0.065437 16 8 0 1.560826 1.316806 -0.320051 17 8 0 1.668166 -1.218160 -1.135286 18 1 0 0.198315 2.789551 -0.345921 19 1 0 1.064889 -0.043878 2.187537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396179 0.000000 3 C 2.419323 1.401826 0.000000 4 C 2.792441 2.432085 1.410830 0.000000 5 C 2.423375 2.809583 2.436072 1.398874 0.000000 6 C 1.400186 2.427816 2.801554 2.417158 1.396398 7 H 4.055868 2.671065 2.170641 3.427451 4.597440 8 H 1.089527 2.155258 3.406015 3.881607 3.408360 9 H 2.158308 1.088154 2.163690 3.420761 3.897718 10 C 3.790011 2.525295 1.484103 2.478836 3.770214 11 C 4.280010 3.778840 2.488214 1.496703 2.529547 12 H 3.410611 3.898484 3.424046 2.161948 1.088904 13 H 2.159925 3.411482 3.889823 3.404181 2.157039 14 H 4.876769 4.221861 2.876576 2.179561 3.279268 15 S 4.719810 3.706158 2.646643 3.010582 4.226212 16 O 4.862710 4.168424 2.889998 2.408755 3.508533 17 O 4.419718 3.579205 2.994646 3.483853 4.381459 18 H 4.841049 4.601953 3.436883 2.191027 2.685234 19 H 4.512045 3.301409 2.168927 2.839959 4.188199 6 7 8 9 10 6 C 0.000000 7 H 4.842975 0.000000 8 H 2.159247 4.746824 0.000000 9 H 3.413273 2.444496 2.482610 0.000000 10 C 4.277407 1.102272 4.670361 2.758094 0.000000 11 C 3.797029 3.895603 5.367000 4.647257 2.797377 12 H 2.158735 5.551621 4.307325 4.986615 4.637875 13 H 1.088451 5.911392 2.483900 4.308371 5.364082 14 H 4.503241 3.932690 5.956637 4.984356 2.865176 15 S 4.937716 2.456261 5.618255 4.048829 1.852676 16 O 4.600562 3.659509 5.895044 4.857693 2.674935 17 O 4.772034 2.902966 5.146494 3.817273 2.645846 18 H 4.062444 4.980563 5.907209 5.554217 3.888564 19 H 4.867111 1.766064 5.426773 3.550829 1.102069 11 12 13 14 15 11 C 0.000000 12 H 2.757181 0.000000 13 H 4.676580 2.485882 0.000000 14 H 1.107009 3.503557 5.407476 0.000000 15 S 2.736236 4.870366 5.941101 3.143416 0.000000 16 O 1.441091 3.821954 5.508674 2.061518 1.684103 17 O 3.642247 5.091951 5.678382 4.313757 1.457144 18 H 1.107660 2.460578 4.752472 1.805184 3.579163 19 H 2.807490 4.937290 5.944100 2.440440 2.453167 16 17 18 19 16 O 0.000000 17 O 2.664992 0.000000 18 H 2.006510 4.341118 0.000000 19 H 2.895758 3.575477 3.898421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414882 0.8483300 0.7013609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144579650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000557 -0.000123 -0.000090 Rot= 1.000000 0.000152 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732488490157E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.47D-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 -0.001391975 0.000163451 0.001378098 2 6 -0.000558597 -0.000270683 -0.000193288 3 6 -0.000007018 -0.000661324 -0.001184653 4 6 0.000368811 -0.000788233 -0.001726524 5 6 -0.000186070 -0.000535303 -0.000638595 6 6 -0.001263396 0.000174277 0.001307994 7 1 -0.000037984 -0.000059908 -0.000050060 8 1 -0.000161572 0.000064806 0.000235291 9 1 -0.000047197 -0.000024135 -0.000020538 10 6 -0.000319822 -0.000624224 -0.000335605 11 6 0.000103797 -0.000343819 -0.001761947 12 1 0.000001498 -0.000058755 -0.000088815 13 1 -0.000143305 0.000054839 0.000243733 14 1 -0.000157541 0.000088122 -0.000200098 15 16 0.001997980 -0.000217364 0.002663081 16 8 0.002112640 0.000258530 0.001513812 17 8 -0.000231744 0.003003984 -0.000886298 18 1 0.000038760 -0.000138733 -0.000257680 19 1 -0.000117265 -0.000085528 0.000002091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003984 RMS 0.000897923 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 = 0.008241773 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.63850 # 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 -2.648555 -1.126554 -0.140541 2 6 0 -1.477479 -1.400731 0.568693 3 6 0 -0.514100 -0.395983 0.734137 4 6 0 -0.747291 0.890458 0.203910 5 6 0 -1.942957 1.168691 -0.466764 6 6 0 -2.885811 0.155193 -0.651391 7 1 0 0.952083 -1.722111 1.630279 8 1 0 -3.378986 -1.918154 -0.304443 9 1 0 -1.298573 -2.399475 0.961856 10 6 0 0.824976 -0.674864 1.310415 11 6 0 0.373457 1.881561 0.255692 12 1 0 -2.125222 2.163373 -0.870705 13 1 0 -3.800676 0.358237 -1.205025 14 1 0 0.617859 2.196110 1.288793 15 16 0 2.009242 -0.288242 -0.059123 16 8 0 1.571464 1.317944 -0.311992 17 8 0 1.667773 -1.204020 -1.140151 18 1 0 0.200182 2.780937 -0.367536 19 1 0 1.056359 -0.049709 2.188191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396282 0.000000 3 C 2.419647 1.401781 0.000000 4 C 2.793169 2.432239 1.410832 0.000000 5 C 2.423312 2.809051 2.435569 1.398869 0.000000 6 C 1.400049 2.427530 2.801516 2.417731 1.396509 7 H 4.056486 2.670772 2.170571 3.427523 4.597345 8 H 1.089506 2.155417 3.406351 3.882337 3.408392 9 H 2.158253 1.088152 2.163616 3.420827 3.897178 10 C 3.791400 2.525537 1.484249 2.479235 3.770744 11 C 4.282326 3.781187 2.490758 1.497011 2.529011 12 H 3.410372 3.897983 3.423672 2.161898 1.088936 13 H 2.159888 3.411346 3.889830 3.404632 2.157078 14 H 4.873659 4.224482 2.882346 2.178379 3.270375 15 S 4.733336 3.713356 2.647287 3.009484 4.231867 16 O 4.879910 4.178858 2.895083 2.413612 3.520992 17 O 4.431243 3.584893 2.987717 3.467834 4.372708 18 H 4.841004 4.601893 3.437543 2.190472 2.683696 19 H 4.506549 3.296722 2.168069 2.841556 4.186787 6 7 8 9 10 6 C 0.000000 7 H 4.843523 0.000000 8 H 2.159251 4.747604 0.000000 9 H 3.412949 2.443576 2.482600 0.000000 10 C 4.278740 1.102359 4.671920 2.757760 0.000000 11 C 3.798154 3.900097 5.369582 4.649906 2.802074 12 H 2.158559 5.551730 4.307138 4.986102 4.638592 13 H 1.088446 5.912319 2.484114 4.308233 5.365761 14 H 4.495037 3.947249 5.953179 4.989890 2.878516 15 S 4.950652 2.455127 5.634696 4.054793 1.851377 16 O 4.618926 3.660326 5.914333 4.866108 2.675954 17 O 4.777183 2.907905 5.165092 3.827108 2.644917 18 H 4.061828 4.983379 5.907273 5.554298 3.892101 19 H 4.862707 1.766088 5.420019 3.545562 1.102202 11 12 13 14 15 11 C 0.000000 12 H 2.755282 0.000000 13 H 4.677349 2.485444 0.000000 14 H 1.107237 3.491275 5.396329 0.000000 15 S 2.735497 4.874717 5.957027 3.150369 0.000000 16 O 1.440538 3.833066 5.529777 2.059867 1.683871 17 O 3.625527 5.079247 5.687600 4.308477 1.457351 18 H 1.107842 2.458061 4.751602 1.805521 3.575986 19 H 2.816153 4.937311 5.938950 2.458638 2.452612 16 17 18 19 16 O 0.000000 17 O 2.656205 0.000000 18 H 2.005954 4.316323 0.000000 19 H 2.895984 3.575489 3.908624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494779 0.8454691 0.6993902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2650333974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000570 -0.000108 -0.000099 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737028788129E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=5.65D-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=2.13D-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=7.37D-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=5.88D-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 -0.001274491 0.000168678 0.001308879 2 6 -0.000558990 -0.000193278 -0.000075571 3 6 -0.000044699 -0.000563279 -0.001048064 4 6 0.000290502 -0.000691214 -0.001558763 5 6 -0.000199377 -0.000493390 -0.000617750 6 6 -0.001127197 0.000154098 0.001154377 7 1 -0.000036023 -0.000052580 -0.000047551 8 1 -0.000143950 0.000063236 0.000221583 9 1 -0.000048853 -0.000015283 -0.000003429 10 6 -0.000300018 -0.000557487 -0.000372980 11 6 0.000057218 -0.000289936 -0.001585250 12 1 -0.000001429 -0.000056189 -0.000086709 13 1 -0.000123666 0.000047251 0.000213962 14 1 -0.000155606 0.000083567 -0.000196797 15 16 0.001735501 -0.000246325 0.002147867 16 8 0.001895788 0.000255791 0.001664326 17 8 0.000092365 0.002596785 -0.000876002 18 1 0.000041824 -0.000137908 -0.000234730 19 1 -0.000098902 -0.000072536 -0.000007397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596785 RMS 0.000800387 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 = 0.009864299 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.90425 # 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 -2.657916 -1.125203 -0.130930 2 6 0 -1.481588 -1.402091 0.568637 3 6 0 -0.514430 -0.399812 0.726668 4 6 0 -0.745246 0.885491 0.192706 5 6 0 -1.944255 1.165425 -0.471332 6 6 0 -2.894064 0.156056 -0.643200 7 1 0 0.948852 -1.726809 1.626061 8 1 0 -3.393275 -1.914060 -0.285626 9 1 0 -1.303032 -2.400696 0.962314 10 6 0 0.822770 -0.678987 1.307438 11 6 0 0.373351 1.879461 0.244228 12 1 0 -2.125194 2.159072 -0.878487 13 1 0 -3.813434 0.362055 -1.188201 14 1 0 0.604588 2.205341 1.277097 15 16 0 2.013924 -0.288815 -0.053477 16 8 0 1.582052 1.319161 -0.302473 17 8 0 1.668940 -1.190522 -1.145375 18 1 0 0.202251 2.771936 -0.389733 19 1 0 1.048389 -0.055430 2.188049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396355 0.000000 3 C 2.419958 1.401760 0.000000 4 C 2.793911 2.432397 1.410814 0.000000 5 C 2.423255 2.808511 2.435071 1.398904 0.000000 6 C 1.399933 2.427233 2.801461 2.418312 1.396603 7 H 4.056811 2.670323 2.170489 3.427621 4.597189 8 H 1.089486 2.155556 3.406675 3.883085 3.408427 9 H 2.158188 1.088152 2.163552 3.420884 3.896630 10 C 3.792517 2.525624 1.484365 2.479697 3.771248 11 C 4.284545 3.783467 2.493189 1.497294 2.528472 12 H 3.410147 3.897471 3.423298 2.161879 1.088967 13 H 2.159858 3.411187 3.889806 3.405094 2.157112 14 H 4.870215 4.227010 2.888252 2.177144 3.261139 15 S 4.746750 3.720889 2.648305 3.008757 4.237523 16 O 4.897108 4.189264 2.899868 2.418592 3.533693 17 O 4.444665 3.592830 2.982762 3.453779 4.365776 18 H 4.840995 4.601770 3.438019 2.189900 2.682354 19 H 4.500975 3.291926 2.167173 2.843211 4.185536 6 7 8 9 10 6 C 0.000000 7 H 4.843834 0.000000 8 H 2.159271 4.748018 0.000000 9 H 3.412629 2.442470 2.482596 0.000000 10 C 4.279853 1.102428 4.673146 2.757250 0.000000 11 C 3.799164 3.904594 5.372059 4.652488 2.806787 12 H 2.158378 5.551810 4.306962 4.985578 4.639326 13 H 1.088441 5.912934 2.484326 4.308089 5.367157 14 H 4.486387 3.962587 5.949325 4.995365 2.892727 15 S 4.963268 2.454191 5.650939 4.061289 1.850182 16 O 4.637296 3.660344 5.933623 4.874497 2.675989 17 O 4.783979 2.913244 5.185432 3.839204 2.644610 18 H 4.061310 4.985935 5.907386 5.554280 3.895422 19 H 4.858357 1.766139 5.413128 3.540039 1.102362 11 12 13 14 15 11 C 0.000000 12 H 2.753433 0.000000 13 H 4.677984 2.485024 0.000000 14 H 1.107469 3.478562 5.384637 0.000000 15 S 2.735239 4.879046 5.972381 3.158713 0.000000 16 O 1.440061 3.844595 5.550840 2.058104 1.683478 17 O 3.610310 5.068181 5.698136 4.305008 1.457508 18 H 1.108013 2.455907 4.750873 1.805887 3.572594 19 H 2.824521 4.937539 5.933859 2.477474 2.451767 16 17 18 19 16 O 0.000000 17 O 2.648875 0.000000 18 H 2.005498 4.292231 0.000000 19 H 2.894303 3.575644 3.918534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571881 0.8424672 0.6973149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2024812592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741132175656E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-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=3.80D-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 -0.001165229 0.000175469 0.001236762 2 6 -0.000554352 -0.000127955 0.000023799 3 6 -0.000071585 -0.000484817 -0.000926253 4 6 0.000229961 -0.000609571 -0.001399611 5 6 -0.000200821 -0.000453631 -0.000590903 6 6 -0.000997235 0.000138166 0.001009526 7 1 -0.000033665 -0.000048685 -0.000048882 8 1 -0.000128052 0.000062386 0.000207853 9 1 -0.000050149 -0.000007683 0.000011018 10 6 -0.000276017 -0.000518172 -0.000403287 11 6 0.000023764 -0.000244284 -0.001427316 12 1 -0.000002969 -0.000053366 -0.000083398 13 1 -0.000106108 0.000040998 0.000185510 14 1 -0.000150550 0.000077837 -0.000194299 15 16 0.001516887 -0.000238171 0.001727594 16 8 0.001673906 0.000253242 0.001738297 17 8 0.000331298 0.002241190 -0.000841009 18 1 0.000044041 -0.000136861 -0.000211991 19 1 -0.000083125 -0.000066092 -0.000013412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241190 RMS 0.000716956 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 = 0.011708229 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.17003 # 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 -2.667356 -1.123656 -0.120933 2 6 0 -1.486087 -1.403107 0.569315 3 6 0 -0.514960 -0.403443 0.719400 4 6 0 -0.743459 0.880639 0.181622 5 6 0 -1.945648 1.162140 -0.476128 6 6 0 -2.902131 0.156900 -0.635330 7 1 0 0.945529 -1.731716 1.621188 8 1 0 -3.407599 -1.909704 -0.266204 9 1 0 -1.308105 -2.401381 0.964097 10 6 0 0.820553 -0.683278 1.303955 11 6 0 0.372943 1.877476 0.232834 12 1 0 -2.125233 2.154652 -0.886717 13 1 0 -3.825643 0.365671 -1.172202 14 1 0 0.590519 2.215176 1.265124 15 16 0 2.018456 -0.289400 -0.048443 16 8 0 1.592421 1.320452 -0.291743 17 8 0 1.671509 -1.177663 -1.150843 18 1 0 0.204490 2.762572 -0.412362 19 1 0 1.040983 -0.061404 2.187289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396400 0.000000 3 C 2.420264 1.401764 0.000000 4 C 2.794659 2.432550 1.410774 0.000000 5 C 2.423198 2.807960 2.434586 1.398977 0.000000 6 C 1.399838 2.426927 2.801404 2.418899 1.396679 7 H 4.056804 2.669677 2.170382 3.427744 4.596960 8 H 1.089465 2.155677 3.406993 3.883839 3.408459 9 H 2.158108 1.088154 2.163495 3.420928 3.896073 10 C 3.793382 2.525557 1.484455 2.480242 3.771754 11 C 4.286649 3.785688 2.495537 1.497551 2.527884 12 H 3.409930 3.896946 3.422929 2.161887 1.088997 13 H 2.159835 3.411009 3.889771 3.405567 2.157142 14 H 4.866488 4.229470 2.894316 2.175882 3.251613 15 S 4.760050 3.728779 2.649676 3.008338 4.243113 16 O 4.914117 4.199573 2.904355 2.423602 3.546406 17 O 4.459750 3.602801 2.979575 3.441532 4.360475 18 H 4.840991 4.601589 3.438334 2.189314 2.681146 19 H 4.495337 3.286958 2.166252 2.845062 4.184593 6 7 8 9 10 6 C 0.000000 7 H 4.843886 0.000000 8 H 2.159306 4.748015 0.000000 9 H 3.412313 2.441124 2.482591 0.000000 10 C 4.280783 1.102487 4.674055 2.756550 0.000000 11 C 3.800026 3.909175 5.374408 4.655027 2.811603 12 H 2.158189 5.551849 4.306795 4.985042 4.640102 13 H 1.088435 5.913217 2.484537 4.307939 5.368313 14 H 4.477369 3.978790 5.945128 5.000799 2.907827 15 S 4.975520 2.453388 5.666999 4.068379 1.849078 16 O 4.655417 3.659714 5.952711 4.882850 2.675251 17 O 4.792180 2.918591 5.207284 3.853382 2.644726 18 H 4.060829 4.988295 5.907513 5.554187 3.898610 19 H 4.854172 1.766218 5.406083 3.534106 1.102541 11 12 13 14 15 11 C 0.000000 12 H 2.751564 0.000000 13 H 4.678440 2.484622 0.000000 14 H 1.107702 3.465457 5.372496 0.000000 15 S 2.735357 4.883263 5.987107 3.168179 0.000000 16 O 1.439647 3.856273 5.571556 2.056252 1.682951 17 O 3.596485 5.058590 5.709730 4.303114 1.457625 18 H 1.108174 2.454015 4.750207 1.806272 3.568955 19 H 2.832919 4.938152 5.928965 2.497223 2.450700 16 17 18 19 16 O 0.000000 17 O 2.642894 0.000000 18 H 2.005146 4.268835 0.000000 19 H 2.891230 3.575852 3.928453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8646085 0.8393637 0.6951627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1287867968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000582 -0.000099 -0.000125 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744850354663E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=3.80D-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 -0.001063742 0.000182707 0.001161501 2 6 -0.000544359 -0.000074722 0.000103724 3 6 -0.000090614 -0.000423003 -0.000816101 4 6 0.000183753 -0.000541468 -0.001249567 5 6 -0.000192890 -0.000416632 -0.000559960 6 6 -0.000876212 0.000126103 0.000876601 7 1 -0.000030959 -0.000046684 -0.000051804 8 1 -0.000113673 0.000061951 0.000193957 9 1 -0.000050872 -0.000001360 0.000022426 10 6 -0.000250331 -0.000494570 -0.000423098 11 6 0.000002135 -0.000207862 -0.001285808 12 1 -0.000003286 -0.000050500 -0.000079376 13 1 -0.000090653 0.000035986 0.000159253 14 1 -0.000142829 0.000071028 -0.000191784 15 16 0.001333834 -0.000208088 0.001391360 16 8 0.001455205 0.000247472 0.001746682 17 8 0.000499767 0.001938520 -0.000791450 18 1 0.000045507 -0.000135388 -0.000189718 19 1 -0.000069780 -0.000063491 -0.000016840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938520 RMS 0.000644604 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013726048 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.43582 # 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 -2.676846 -1.121892 -0.110614 2 6 0 -1.490958 -1.403798 0.570700 3 6 0 -0.515664 -0.406926 0.712362 4 6 0 -0.741889 0.875872 0.170728 5 6 0 -1.947072 1.158839 -0.481115 6 6 0 -2.909963 0.157748 -0.627825 7 1 0 0.942163 -1.736985 1.615491 8 1 0 -3.421933 -1.905046 -0.246288 9 1 0 -1.313794 -2.401562 0.967143 10 6 0 0.818353 -0.687827 1.299995 11 6 0 0.372282 1.875571 0.221519 12 1 0 -2.125245 2.150131 -0.895331 13 1 0 -3.837239 0.369128 -1.157123 14 1 0 0.575878 2.225493 1.252837 15 16 0 2.022861 -0.289935 -0.043941 16 8 0 1.602437 1.321798 -0.280068 17 8 0 1.675311 -1.165385 -1.156472 18 1 0 0.206876 2.752856 -0.435289 19 1 0 1.034116 -0.067889 2.186077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420573 1.401792 0.000000 4 C 2.795402 2.432689 1.410715 0.000000 5 C 2.423134 2.807394 2.434119 1.399084 0.000000 6 C 1.399761 2.426616 2.801362 2.419491 1.396734 7 H 4.056476 2.668834 2.170243 3.427884 4.596654 8 H 1.089446 2.155780 3.407312 3.884591 3.408482 9 H 2.158014 1.088158 2.163446 3.420954 3.895504 10 C 3.794027 2.525351 1.484526 2.480877 3.772280 11 C 4.288622 3.787856 2.497833 1.497783 2.527212 12 H 3.409718 3.896406 3.422567 2.161918 1.089027 13 H 2.159823 3.410817 3.889743 3.406049 2.157166 14 H 4.862530 4.231888 2.900553 2.174614 3.241854 15 S 4.773243 3.737031 2.651376 3.008161 4.248580 16 O 4.930781 4.209723 2.908566 2.428565 3.558930 17 O 4.476268 3.614584 2.977948 3.430896 4.356579 18 H 4.840965 4.601351 3.438516 2.188717 2.680015 19 H 4.489649 3.281782 2.165317 2.847193 4.184048 6 7 8 9 10 6 C 0.000000 7 H 4.843692 0.000000 8 H 2.159352 4.747610 0.000000 9 H 3.412001 2.439541 2.482579 0.000000 10 C 4.281568 1.102542 4.674681 2.755672 0.000000 11 C 3.800715 3.913883 5.376614 4.657540 2.816575 12 H 2.157992 5.551836 4.306636 4.984493 4.640929 13 H 1.088429 5.913187 2.484746 4.307784 5.369275 14 H 4.468059 3.995862 5.940642 5.006209 2.923773 15 S 4.987394 2.452667 5.682897 4.076093 1.848060 16 O 4.673083 3.658587 5.971429 4.891150 2.673944 17 O 4.801550 2.923698 5.230433 3.869448 2.645122 18 H 4.060338 4.990493 5.907625 5.554033 3.901719 19 H 4.850229 1.766325 5.398882 3.527678 1.102732 11 12 13 14 15 11 C 0.000000 12 H 2.749614 0.000000 13 H 4.678685 2.484237 0.000000 14 H 1.107933 3.452010 5.360001 0.000000 15 S 2.735744 4.887287 6.001193 3.178486 0.000000 16 O 1.439283 3.867854 5.591680 2.054334 1.682318 17 O 3.583874 5.050254 5.722145 4.302508 1.457713 18 H 1.108325 2.452286 4.749534 1.806666 3.565044 19 H 2.841575 4.939256 5.924363 2.518039 2.449470 16 17 18 19 16 O 0.000000 17 O 2.638081 0.000000 18 H 2.004897 4.246060 0.000000 19 H 2.887228 3.576067 3.938590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717508 0.8361915 0.6929599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0460270872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000581 -0.000102 -0.000140 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748223556113E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=7.37D-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 -0.000968894 0.000189201 0.001083605 2 6 -0.000528782 -0.000032610 0.000164662 3 6 -0.000103579 -0.000374238 -0.000716157 4 6 0.000148698 -0.000484367 -0.001109381 5 6 -0.000178788 -0.000382340 -0.000526047 6 6 -0.000765327 0.000117133 0.000757166 7 1 -0.000028069 -0.000045453 -0.000054894 8 1 -0.000100557 0.000061659 0.000179908 9 1 -0.000050869 0.000003773 0.000030826 10 6 -0.000224724 -0.000478550 -0.000431539 11 6 -0.000009810 -0.000179822 -0.001158541 12 1 -0.000002753 -0.000047684 -0.000074870 13 1 -0.000077151 0.000031993 0.000135670 14 1 -0.000133091 0.000063412 -0.000188732 15 16 0.001178264 -0.000168479 0.001126632 16 8 0.001246107 0.000237329 0.001702723 17 8 0.000611632 0.001685241 -0.000734359 18 1 0.000046322 -0.000133328 -0.000168188 19 1 -0.000058628 -0.000062871 -0.000018484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702723 RMS 0.000580769 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 = 0.015881837 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 7.70164 # 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 -2.686361 -1.119899 -0.100030 2 6 0 -1.496173 -1.404191 0.572743 3 6 0 -0.516521 -0.410309 0.705576 4 6 0 -0.740496 0.871158 0.160075 5 6 0 -1.948472 1.155526 -0.486255 6 6 0 -2.917532 0.158623 -0.620702 7 1 0 0.938792 -1.742710 1.608891 8 1 0 -3.436256 -1.900055 -0.225984 9 1 0 -1.320074 -2.401286 0.971352 10 6 0 0.816187 -0.692690 1.295606 11 6 0 0.371422 1.873708 0.210278 12 1 0 -2.125149 2.145522 -0.904273 13 1 0 -3.848201 0.372474 -1.142994 14 1 0 0.560870 2.236174 1.240203 15 16 0 2.027161 -0.290384 -0.039885 16 8 0 1.611999 1.323169 -0.267701 17 8 0 1.680188 -1.153590 -1.162207 18 1 0 0.209395 2.742795 -0.458406 19 1 0 1.027745 -0.075054 2.184551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420893 1.401843 0.000000 4 C 2.796132 2.432808 1.410636 0.000000 5 C 2.423058 2.806813 2.433677 1.399219 0.000000 6 C 1.399699 2.426305 2.801348 2.420083 1.396770 7 H 4.055865 2.667818 2.170071 3.428030 4.596271 8 H 1.089427 2.155868 3.407638 3.885330 3.408492 9 H 2.157905 1.088164 2.163406 3.420961 3.894922 10 C 3.794489 2.525030 1.484583 2.481595 3.772834 11 C 4.290455 3.789975 2.500099 1.497995 2.526431 12 H 3.409507 3.895850 3.422217 2.161967 1.089057 13 H 2.159820 3.410620 3.889737 3.406538 2.157185 14 H 4.858390 4.234287 2.906969 2.173361 3.231912 15 S 4.786335 3.745632 2.653377 3.008170 4.253888 16 O 4.946978 4.219665 2.912527 2.433422 3.571110 17 O 4.494007 3.627964 2.977685 3.421658 4.353861 18 H 4.840892 4.601056 3.438585 2.188112 2.678915 19 H 4.483926 3.276384 2.164375 2.849649 4.183946 6 7 8 9 10 6 C 0.000000 7 H 4.843283 0.000000 8 H 2.159406 4.746848 0.000000 9 H 3.411693 2.437755 2.482554 0.000000 10 C 4.282245 1.102598 4.675065 2.754642 0.000000 11 C 3.801218 3.918738 5.378664 4.660039 2.821729 12 H 2.157788 5.551764 4.306480 4.983933 4.641807 13 H 1.088424 5.912883 2.484954 4.307625 5.370090 14 H 4.458527 4.013761 5.935917 5.011613 2.940493 15 S 4.998894 2.451991 5.698649 4.084420 1.847118 16 O 4.690142 3.657106 5.989641 4.899375 2.672253 17 O 4.811877 2.928432 5.254686 3.887208 2.645708 18 H 4.059797 4.992544 5.907693 5.553832 3.904780 19 H 4.846572 1.766458 5.391531 3.520718 1.102930 11 12 13 14 15 11 C 0.000000 12 H 2.747539 0.000000 13 H 4.678703 2.483867 0.000000 14 H 1.108159 3.438269 5.347234 0.000000 15 S 2.736302 4.891062 6.014658 3.189377 0.000000 16 O 1.438955 3.879145 5.611038 2.052370 1.681610 17 O 3.572271 5.042942 5.735183 4.302899 1.457779 18 H 1.108468 2.450638 4.748807 1.807061 3.560843 19 H 2.850647 4.940904 5.920109 2.539989 2.448125 16 17 18 19 16 O 0.000000 17 O 2.634222 0.000000 18 H 2.004746 4.223787 0.000000 19 H 2.882693 3.576270 3.949075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786395 0.8329768 0.6907297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9561864228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751283084776E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=7.46D-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=9.15D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-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 -0.000879554 0.000193950 0.001003813 2 6 -0.000507587 -0.000000135 0.000208060 3 6 -0.000111736 -0.000335060 -0.000625663 4 6 0.000121954 -0.000435566 -0.000979653 5 6 -0.000161541 -0.000350383 -0.000489798 6 6 -0.000664966 0.000110234 0.000651592 7 1 -0.000025174 -0.000044246 -0.000057359 8 1 -0.000088457 0.000061271 0.000165777 9 1 -0.000050055 0.000007846 0.000036470 10 6 -0.000200270 -0.000464765 -0.000429391 11 6 -0.000014387 -0.000158460 -0.001043647 12 1 -0.000001779 -0.000044943 -0.000069981 13 1 -0.000065404 0.000028763 0.000114935 14 1 -0.000122033 0.000055324 -0.000184940 15 16 0.001043501 -0.000128031 0.000920221 16 8 0.001051343 0.000223155 0.001620241 17 8 0.000678918 0.001474715 -0.000674039 18 1 0.000046604 -0.000130643 -0.000147637 19 1 -0.000049377 -0.000063024 -0.000018998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620241 RMS 0.000523475 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 = 0.018166313 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 7.96748 # 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 -2.695878 -1.117670 -0.089236 2 6 0 -1.501699 -1.404314 0.575382 3 6 0 -0.517513 -0.413632 0.699051 4 6 0 -0.739248 0.866473 0.149693 5 6 0 -1.949815 1.152203 -0.491512 6 6 0 -2.924827 0.159544 -0.613954 7 1 0 0.935442 -1.748941 1.601374 8 1 0 -3.450543 -1.894717 -0.205389 9 1 0 -1.326899 -2.400600 0.976601 10 6 0 0.814064 -0.697898 1.290843 11 6 0 0.370410 1.871851 0.199098 12 1 0 -2.124895 2.140838 -0.913487 13 1 0 -3.858539 0.375754 -1.129795 14 1 0 0.545666 2.247118 1.227186 15 16 0 2.031371 -0.290728 -0.036183 16 8 0 1.621044 1.324537 -0.254860 17 8 0 1.685995 -1.142169 -1.168010 18 1 0 0.212040 2.732385 -0.481640 19 1 0 1.021816 -0.082995 2.182825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421227 1.401915 0.000000 4 C 2.796840 2.432902 1.410541 0.000000 5 C 2.422966 2.806217 2.433263 1.399378 0.000000 6 C 1.399650 2.425998 2.801369 2.420674 1.396787 7 H 4.055016 2.666661 2.169866 3.428170 4.595815 8 H 1.089408 2.155943 3.407974 3.886048 3.408485 9 H 2.157782 1.088171 2.163373 3.420946 3.894328 10 C 3.794802 2.524612 1.484629 2.482390 3.773420 11 C 4.292143 3.792049 2.502357 1.498188 2.525526 12 H 3.409294 3.895280 3.421880 2.162030 1.089088 13 H 2.159828 3.410420 3.889763 3.407032 2.157198 14 H 4.854109 4.236686 2.913566 2.172137 3.221830 15 S 4.799326 3.754553 2.655652 3.008321 4.259016 16 O 4.962623 4.229356 2.916265 2.438128 3.582840 17 O 4.512778 3.642736 2.978612 3.413618 4.352115 18 H 4.840754 4.600704 3.438561 2.187501 2.677815 19 H 4.478176 3.270762 2.163433 2.852448 4.184302 6 7 8 9 10 6 C 0.000000 7 H 4.842692 0.000000 8 H 2.159464 4.745788 0.000000 9 H 3.411389 2.435813 2.482515 0.000000 10 C 4.282845 1.102657 4.675249 2.753482 0.000000 11 C 3.801531 3.923744 5.380550 4.662531 2.827074 12 H 2.157577 5.551627 4.306326 4.983361 4.642733 13 H 1.088419 5.912348 2.485161 4.307464 5.370794 14 H 4.448830 4.032422 5.930999 5.017028 2.957906 15 S 5.010036 2.451334 5.714262 4.093320 1.846245 16 O 4.706496 3.655396 6.007248 4.907495 2.670329 17 O 4.822978 2.932744 5.279866 3.906473 2.646430 18 H 4.059182 4.994451 5.907698 5.553588 3.907809 19 H 4.843221 1.766613 5.384040 3.513222 1.103131 11 12 13 14 15 11 C 0.000000 12 H 2.745313 0.000000 13 H 4.678490 2.483512 0.000000 14 H 1.108380 3.424277 5.334265 0.000000 15 S 2.736950 4.894560 6.027538 3.200638 0.000000 16 O 1.438651 3.890012 5.629523 2.050380 1.680853 17 O 3.561469 5.036447 5.748687 4.304019 1.457830 18 H 1.108605 2.449017 4.747992 1.807451 3.556348 19 H 2.860231 4.943113 5.916228 2.563082 2.446702 16 17 18 19 16 O 0.000000 17 O 2.631102 0.000000 18 H 2.004684 4.201883 0.000000 19 H 2.877938 3.576461 3.959984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853053 0.8297409 0.6884908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8610337384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000569 -0.000117 -0.000171 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754053836401E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.88D-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=3.77D-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 -0.000794723 0.000196087 0.000923003 2 6 -0.000481202 0.000024239 0.000235800 3 6 -0.000115943 -0.000302391 -0.000544164 4 6 0.000101302 -0.000392764 -0.000860568 5 6 -0.000143747 -0.000320372 -0.000451703 6 6 -0.000574960 0.000104629 0.000559433 7 1 -0.000022405 -0.000042620 -0.000058835 8 1 -0.000077184 0.000060594 0.000151659 9 1 -0.000048414 0.000010996 0.000039704 10 6 -0.000177521 -0.000449922 -0.000418305 11 6 -0.000013710 -0.000141868 -0.000939628 12 1 -0.000000714 -0.000042259 -0.000064756 13 1 -0.000055213 0.000026064 0.000097004 14 1 -0.000110289 0.000047079 -0.000180463 15 16 0.000924510 -0.000091928 0.000759510 16 8 0.000873975 0.000206081 0.001512226 17 8 0.000711472 0.001298980 -0.000612817 18 1 0.000046484 -0.000127424 -0.000128222 19 1 -0.000041718 -0.000063202 -0.000018879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512226 RMS 0.000471308 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020609223 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 8.23334 # 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 -2.705375 -1.115210 -0.078283 2 6 0 -1.507492 -1.404197 0.578550 3 6 0 -0.518623 -0.416921 0.692787 4 6 0 -0.738119 0.861797 0.139598 5 6 0 -1.951082 1.148874 -0.496850 6 6 0 -2.931854 0.160522 -0.607555 7 1 0 0.932127 -1.755689 1.592962 8 1 0 -3.464764 -1.889029 -0.184596 9 1 0 -1.334208 -2.399549 0.982757 10 6 0 0.811988 -0.703460 1.285756 11 6 0 0.369291 1.869968 0.187951 12 1 0 -2.124459 2.136089 -0.922914 13 1 0 -3.868284 0.379002 -1.117468 14 1 0 0.530400 2.258255 1.213750 15 16 0 2.035504 -0.290964 -0.032756 16 8 0 1.629539 1.325873 -0.241723 17 8 0 1.692602 -1.131020 -1.173855 18 1 0 0.214814 2.721620 -0.504956 19 1 0 1.016277 -0.091753 2.180982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421578 1.402008 0.000000 4 C 2.797522 2.432970 1.410432 0.000000 5 C 2.422857 2.805607 2.432877 1.399557 0.000000 6 C 1.399612 2.425695 2.801430 2.421260 1.396785 7 H 4.053973 2.665393 2.169629 3.428297 4.595290 8 H 1.089390 2.156008 3.408321 3.886740 3.408459 9 H 2.157645 1.088180 2.163348 3.420909 3.893723 10 C 3.794994 2.524116 1.484669 2.483252 3.774040 11 C 4.293685 3.794079 2.504618 1.498366 2.524491 12 H 3.409077 3.894697 3.421558 2.162103 1.089120 13 H 2.159846 3.410222 3.889826 3.407527 2.157206 14 H 4.849727 4.239108 2.920346 2.170953 3.211640 15 S 4.812213 3.763749 2.658166 3.008579 4.263964 16 O 4.977657 4.238761 2.919801 2.442657 3.594059 17 O 4.532409 3.658709 2.980571 3.406594 4.351171 18 H 4.840539 4.600292 3.438453 2.186886 2.676695 19 H 4.472408 3.264921 2.162493 2.855593 4.185111 6 7 8 9 10 6 C 0.000000 7 H 4.841951 0.000000 8 H 2.159525 4.744486 0.000000 9 H 3.411089 2.433759 2.482461 0.000000 10 C 4.283392 1.102721 4.675267 2.752214 0.000000 11 C 3.801656 3.928896 5.382270 4.665018 2.832611 12 H 2.157360 5.551421 4.306171 4.982779 4.643703 13 H 1.088415 5.911623 2.485366 4.307300 5.371421 14 H 4.439013 4.051781 5.925933 5.022475 2.975942 15 S 5.020845 2.450677 5.729732 4.102726 1.845433 16 O 4.722094 3.653556 6.024183 4.915477 2.668291 17 O 4.834705 2.936632 5.305812 3.927050 2.647258 18 H 4.058481 4.996208 5.907623 5.553299 3.910811 19 H 4.840178 1.766786 5.376420 3.505203 1.103335 11 12 13 14 15 11 C 0.000000 12 H 2.742923 0.000000 13 H 4.678049 2.483170 0.000000 14 H 1.108597 3.410064 5.321146 0.000000 15 S 2.737628 4.897781 6.039882 3.212107 0.000000 16 O 1.438361 3.900380 5.647083 2.048375 1.680071 17 O 3.551281 5.030599 5.762535 4.305642 1.457869 18 H 1.108736 2.447393 4.747075 1.807831 3.551556 19 H 2.870385 4.945874 5.912725 2.587305 2.445229 16 17 18 19 16 O 0.000000 17 O 2.628531 0.000000 18 H 2.004706 4.180206 0.000000 19 H 2.873195 3.576649 3.971356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917799 0.8265007 0.6862573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7620744827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 -0.000071 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756556354472E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-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 -0.000713919 0.000195280 0.000841877 2 6 -0.000449997 0.000042010 0.000250038 3 6 -0.000116944 -0.000274167 -0.000471226 4 6 0.000084870 -0.000353976 -0.000752166 5 6 -0.000126925 -0.000291848 -0.000412101 6 6 -0.000494933 0.000099426 0.000479839 7 1 -0.000019837 -0.000040363 -0.000059211 8 1 -0.000066612 0.000059492 0.000137661 9 1 -0.000045992 0.000013344 0.000040903 10 6 -0.000156638 -0.000432214 -0.000400192 11 6 -0.000009463 -0.000128300 -0.000845326 12 1 0.000000192 -0.000039597 -0.000059244 13 1 -0.000046398 0.000023721 0.000081709 14 1 -0.000098387 0.000038930 -0.000175532 15 16 0.000817724 -0.000062588 0.000633422 16 8 0.000715460 0.000187534 0.001389883 17 8 0.000717066 0.001150146 -0.000551854 18 1 0.000046099 -0.000123864 -0.000110009 19 1 -0.000035365 -0.000062967 -0.000018473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389883 RMS 0.000423303 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 = 0.023279393 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 8.49920 # 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 -2.714825 -1.112528 -0.067219 2 6 0 -1.513506 -1.403866 0.582172 3 6 0 -0.519834 -0.420196 0.686776 4 6 0 -0.737088 0.857123 0.129794 5 6 0 -1.952270 1.145545 -0.502227 6 6 0 -2.938625 0.161568 -0.601472 7 1 0 0.928853 -1.762940 1.583703 8 1 0 -3.478886 -1.883006 -0.163692 9 1 0 -1.341924 -2.398178 0.989680 10 6 0 0.809958 -0.709367 1.280395 11 6 0 0.368099 1.868038 0.176805 12 1 0 -2.123847 2.131290 -0.932485 13 1 0 -3.877486 0.382245 -1.105930 14 1 0 0.515167 2.269548 1.199847 15 16 0 2.039569 -0.291098 -0.029536 16 8 0 1.637475 1.327157 -0.228416 17 8 0 1.699893 -1.120058 -1.179719 18 1 0 0.217724 2.710481 -0.528359 19 1 0 1.011080 -0.101329 2.179081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396336 0.000000 3 C 2.421945 1.402117 0.000000 4 C 2.798175 2.433011 1.410309 0.000000 5 C 2.422730 2.804984 2.432518 1.399752 0.000000 6 C 1.399583 2.425399 2.801532 2.421840 1.396767 7 H 4.052774 2.664041 2.169363 3.428402 4.594699 8 H 1.089372 2.156063 3.408680 3.887402 3.408414 9 H 2.157496 1.088190 2.163330 3.420850 3.893107 10 C 3.795088 2.523554 1.484705 2.484174 3.774697 11 C 4.295084 3.796066 2.506893 1.498532 2.523330 12 H 3.408855 3.894102 3.421248 2.162184 1.089152 13 H 2.159872 3.410027 3.889927 3.408024 2.157208 14 H 4.845281 4.241581 2.927318 2.169816 3.201357 15 S 4.824981 3.773166 2.660886 3.008924 4.268742 16 O 4.992050 4.247849 2.923149 2.446997 3.604750 17 O 4.552741 3.675696 2.983420 3.400433 4.350890 18 H 4.840237 4.599814 3.438267 2.186268 2.675552 19 H 4.466627 3.258873 2.161562 2.859073 4.186353 6 7 8 9 10 6 C 0.000000 7 H 4.841085 0.000000 8 H 2.159587 4.742992 0.000000 9 H 3.410793 2.431630 2.482392 0.000000 10 C 4.283902 1.102791 4.675146 2.750853 0.000000 11 C 3.801602 3.934185 5.383825 4.667499 2.838339 12 H 2.157136 5.551145 4.306012 4.982188 4.644715 13 H 1.088411 5.910740 2.485570 4.307134 5.371992 14 H 4.429110 4.071786 5.920761 5.027984 2.994549 15 S 5.031345 2.450010 5.745043 4.112552 1.844672 16 O 4.736925 3.651660 6.040404 4.923281 2.666219 17 O 4.846935 2.940119 5.332368 3.948738 2.648172 18 H 4.057689 4.997800 5.907456 5.552958 3.913782 19 H 4.837433 1.766971 5.368683 3.496687 1.103539 11 12 13 14 15 11 C 0.000000 12 H 2.740369 0.000000 13 H 4.677391 2.482839 0.000000 14 H 1.108808 3.395637 5.307912 0.000000 15 S 2.738295 4.900747 6.051741 3.223677 0.000000 16 O 1.438079 3.910229 5.663717 2.046365 1.679280 17 O 3.541546 5.025273 5.776635 4.307591 1.457901 18 H 1.108864 2.445759 4.746053 1.808201 3.546466 19 H 2.881136 4.949161 5.909588 2.612640 2.443726 16 17 18 19 16 O 0.000000 17 O 2.626353 0.000000 18 H 2.004806 4.158621 0.000000 19 H 2.868621 3.576844 3.983205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980927 0.8232705 0.6840394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6605593331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000550 -0.000137 -0.000203 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758808302610E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=8.17D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-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=6.79D-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=8.99D-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 -0.000636693 0.000191204 0.000761342 2 6 -0.000414929 0.000054328 0.000252792 3 6 -0.000115185 -0.000248640 -0.000406429 4 6 0.000071554 -0.000318001 -0.000654035 5 6 -0.000112241 -0.000264561 -0.000371494 6 6 -0.000424156 0.000094374 0.000411617 7 1 -0.000017499 -0.000037418 -0.000058523 8 1 -0.000056677 0.000057880 0.000123890 9 1 -0.000042881 0.000014986 0.000040429 10 6 -0.000137578 -0.000410873 -0.000376876 11 6 -0.000002891 -0.000116358 -0.000759852 12 1 0.000000794 -0.000036919 -0.000053500 13 1 -0.000038793 0.000021614 0.000068811 14 1 -0.000086716 0.000031037 -0.000170489 15 16 0.000720707 -0.000040552 0.000532892 16 8 0.000575918 0.000168828 0.001262132 17 8 0.000701744 0.001021388 -0.000491733 18 1 0.000045590 -0.000120221 -0.000092969 19 1 -0.000030070 -0.000062096 -0.000018005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262132 RMS 0.000378816 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 = 0.026300362 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 8.76507 # 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 -2.724202 -1.109641 -0.056090 2 6 0 -1.519687 -1.403347 0.586171 3 6 0 -0.521128 -0.423462 0.681001 4 6 0 -0.736143 0.852448 0.120274 5 6 0 -1.953389 1.142226 -0.507601 6 6 0 -2.945160 0.162685 -0.595659 7 1 0 0.925619 -1.770661 1.573661 8 1 0 -3.492863 -1.876675 -0.142765 9 1 0 -1.349959 -2.396528 0.997224 10 6 0 0.807972 -0.715598 1.274800 11 6 0 0.366864 1.866049 0.165613 12 1 0 -2.123089 2.126460 -0.942122 13 1 0 -3.886203 0.385501 -1.095081 14 1 0 0.500026 2.281000 1.185416 15 16 0 2.043571 -0.291144 -0.026469 16 8 0 1.644866 1.328371 -0.215020 17 8 0 1.707759 -1.109216 -1.185581 18 1 0 0.220787 2.698939 -0.551892 19 1 0 1.006180 -0.111695 2.177162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422330 1.402243 0.000000 4 C 2.798800 2.433025 1.410174 0.000000 5 C 2.422585 2.804349 2.432185 1.399960 0.000000 6 C 1.399561 2.425109 2.801671 2.422414 1.396733 7 H 4.051449 2.662626 2.169071 3.428482 4.594046 8 H 1.089355 2.156111 3.409051 3.888034 3.408350 9 H 2.157335 1.088201 2.163319 3.420769 3.892481 10 C 3.795101 2.522935 1.484738 2.485153 3.775391 11 C 4.296345 3.798012 2.509187 1.498689 2.522046 12 H 3.408627 3.893496 3.420951 2.162270 1.089184 13 H 2.159907 3.409836 3.890066 3.408519 2.157205 14 H 4.840810 4.244143 2.934503 2.168733 3.190981 15 S 4.837611 3.782741 2.663776 3.009342 4.273374 16 O 5.005789 4.256593 2.926313 2.451149 3.614927 17 O 4.573624 3.693511 2.987026 3.395002 4.351167 18 H 4.839841 4.599259 3.438001 2.185646 2.674390 19 H 4.460837 3.252633 2.160641 2.862874 4.187998 6 7 8 9 10 6 C 0.000000 7 H 4.840115 0.000000 8 H 2.159649 4.741344 0.000000 9 H 3.410501 2.429454 2.482310 0.000000 10 C 4.284390 1.102867 4.674909 2.749407 0.000000 11 C 3.801380 3.939603 5.385219 4.669971 2.844253 12 H 2.156907 5.550796 4.305850 4.981588 4.645768 13 H 1.088407 5.909725 2.485773 4.306967 5.372525 14 H 4.419139 4.092411 5.915530 5.033601 3.013706 15 S 5.041564 2.449327 5.760168 4.122698 1.843954 16 O 4.751005 3.649753 6.055890 4.930861 2.664163 17 O 4.859568 2.943241 5.359378 3.971328 2.649155 18 H 4.056811 4.999209 5.907184 5.552548 3.916714 19 H 4.834967 1.767166 5.360841 3.487708 1.103741 11 12 13 14 15 11 C 0.000000 12 H 2.737656 0.000000 13 H 4.676532 2.482519 0.000000 14 H 1.109015 3.380982 5.294581 0.000000 15 S 2.738927 4.903497 6.063167 3.235293 0.000000 16 O 1.437800 3.919581 5.679457 2.044354 1.678494 17 O 3.532128 5.020386 5.790922 4.309735 1.457927 18 H 1.108989 2.444129 4.744935 1.808559 3.541073 19 H 2.892495 4.952938 5.906792 2.639080 2.442207 16 17 18 19 16 O 0.000000 17 O 2.624457 0.000000 18 H 2.004979 4.136991 0.000000 19 H 2.864306 3.577052 3.995527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042697 0.8200629 0.6818439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5575294156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000539 -0.000148 -0.000220 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760825455929E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.07D-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=2.76D-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 -0.000562968 0.000183946 0.000682153 2 6 -0.000376866 0.000062177 0.000246098 3 6 -0.000111114 -0.000224870 -0.000349235 4 6 0.000060523 -0.000283954 -0.000565681 5 6 -0.000100020 -0.000238308 -0.000330383 6 6 -0.000361850 0.000089213 0.000353507 7 1 -0.000015387 -0.000033835 -0.000056874 8 1 -0.000047359 0.000055722 0.000110459 9 1 -0.000039205 0.000015999 0.000038621 10 6 -0.000120188 -0.000385851 -0.000349915 11 6 0.000005198 -0.000105043 -0.000682491 12 1 0.000001038 -0.000034193 -0.000047607 13 1 -0.000032241 0.000019671 0.000058039 14 1 -0.000075530 0.000023457 -0.000165729 15 16 0.000631837 -0.000025286 0.000450984 16 8 0.000454413 0.000151044 0.001135504 17 8 0.000670256 0.000907406 -0.000432872 18 1 0.000045093 -0.000116791 -0.000076980 19 1 -0.000025631 -0.000060505 -0.000017599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135504 RMS 0.000337423 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 = 0.029853921 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 9.03095 # 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 -2.733476 -1.106573 -0.044943 2 6 0 -1.525979 -1.402664 0.590465 3 6 0 -0.522488 -0.426720 0.675441 4 6 0 -0.735272 0.847776 0.111027 5 6 0 -1.954462 1.138928 -0.512924 6 6 0 -2.951484 0.163877 -0.590065 7 1 0 0.922422 -1.778807 1.562906 8 1 0 -3.506649 -1.870075 -0.121899 9 1 0 -1.358215 -2.394642 1.005245 10 6 0 0.806030 -0.722126 1.269007 11 6 0 0.365610 1.863995 0.154318 12 1 0 -2.122231 2.121623 -0.951739 13 1 0 -3.894497 0.388786 -1.084804 14 1 0 0.485006 2.292650 1.170373 15 16 0 2.047510 -0.291117 -0.023512 16 8 0 1.651738 1.329503 -0.201575 17 8 0 1.716097 -1.098452 -1.191415 18 1 0 0.224028 2.686944 -0.575642 19 1 0 1.001540 -0.122801 2.175248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396231 0.000000 3 C 2.422730 1.402384 0.000000 4 C 2.799397 2.433014 1.410029 0.000000 5 C 2.422425 2.803704 2.431875 1.400181 0.000000 6 C 1.399546 2.424823 2.801844 2.422982 1.396684 7 H 4.050021 2.661164 2.168755 3.428533 4.593333 8 H 1.089337 2.156152 3.409434 3.888637 3.408267 9 H 2.157165 1.088213 2.163314 3.420666 3.891846 10 C 3.795045 2.522264 1.484771 2.486186 3.776124 11 C 4.297477 3.799920 2.511506 1.498839 2.520648 12 H 3.408393 3.892879 3.420664 2.162362 1.089217 13 H 2.159949 3.409648 3.890239 3.409015 2.157196 14 H 4.836355 4.246846 2.941934 2.167707 3.180497 15 S 4.850078 3.792404 2.666799 3.009826 4.277889 16 O 5.018875 4.264968 2.929290 2.455117 3.624629 17 O 4.594906 3.711966 2.991261 3.390188 4.351922 18 H 4.839343 4.598611 3.437644 2.185019 2.673220 19 H 4.455042 3.246219 2.159733 2.866975 4.190009 6 7 8 9 10 6 C 0.000000 7 H 4.839055 0.000000 8 H 2.159711 4.739575 0.000000 9 H 3.410211 2.427251 2.482215 0.000000 10 C 4.284864 1.102950 4.674570 2.747879 0.000000 11 C 3.801002 3.945145 5.386461 4.672434 2.850355 12 H 2.156672 5.550379 4.305682 4.980979 4.646863 13 H 1.088404 5.908598 2.485974 4.306797 5.373035 14 H 4.409113 4.113658 5.910292 5.039389 3.033424 15 S 5.051529 2.448626 5.775073 4.133053 1.843271 16 O 4.764374 3.647861 6.070635 4.938167 2.662145 17 O 4.872516 2.946029 5.386682 3.994599 2.650192 18 H 4.055853 5.000407 5.906797 5.552046 3.919594 19 H 4.832757 1.767365 5.352907 3.478306 1.103942 11 12 13 14 15 11 C 0.000000 12 H 2.734792 0.000000 13 H 4.675486 2.482207 0.000000 14 H 1.109219 3.366050 5.281152 0.000000 15 S 2.739511 4.906084 6.074212 3.246942 0.000000 16 O 1.437522 3.928492 5.694363 2.042341 1.677722 17 O 3.522912 5.015884 5.805343 4.311984 1.457951 18 H 1.109113 2.442534 4.743735 1.808907 3.535361 19 H 2.904466 4.957160 5.904307 2.666643 2.440683 16 17 18 19 16 O 0.000000 17 O 2.622764 0.000000 18 H 2.005225 4.115176 0.000000 19 H 2.860286 3.577277 4.008315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9103330 0.8168899 0.6796757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4538776159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000527 -0.000158 -0.000238 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762622388263E-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=8.67D-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 -0.000492806 0.000173741 0.000605085 2 6 -0.000336849 0.000066337 0.000231907 3 6 -0.000105117 -0.000202297 -0.000299018 4 6 0.000051293 -0.000251357 -0.000486451 5 6 -0.000090196 -0.000213011 -0.000289355 6 6 -0.000307151 0.000083904 0.000304193 7 1 -0.000013482 -0.000029730 -0.000054400 8 1 -0.000038675 0.000053024 0.000097480 9 1 -0.000035112 0.000016442 0.000035796 10 6 -0.000104315 -0.000357571 -0.000320569 11 6 0.000014349 -0.000093733 -0.000612602 12 1 0.000000938 -0.000031395 -0.000041666 13 1 -0.000026595 0.000017855 0.000049112 14 1 -0.000064960 0.000016145 -0.000161660 15 16 0.000550090 -0.000015741 0.000382704 16 8 0.000349299 0.000134963 0.001014327 17 8 0.000626443 0.000804513 -0.000375747 18 1 0.000044735 -0.000113881 -0.000061829 19 1 -0.000021888 -0.000058208 -0.000017308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014327 RMS 0.000298863 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 = 0.034216335 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 9.29683 # 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 -2.742612 -1.103350 -0.033825 2 6 0 -1.532321 -1.401842 0.594969 3 6 0 -0.523893 -0.429965 0.670071 4 6 0 -0.734469 0.843117 0.102037 5 6 0 -1.955512 1.135667 -0.518144 6 6 0 -2.957621 0.165145 -0.584636 7 1 0 0.919256 -1.787322 1.551515 8 1 0 -3.520187 -1.863255 -0.101183 9 1 0 -1.366590 -2.392562 1.013591 10 6 0 0.804132 -0.728916 1.263049 11 6 0 0.364355 1.861876 0.142851 12 1 0 -2.121332 2.116808 -0.961238 13 1 0 -3.902432 0.392110 -1.074979 14 1 0 0.470113 2.304572 1.154606 15 16 0 2.051388 -0.291034 -0.020633 16 8 0 1.658126 1.330547 -0.188083 17 8 0 1.724804 -1.087737 -1.197196 18 1 0 0.227482 2.674428 -0.599734 19 1 0 0.997126 -0.134583 2.173351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396167 0.000000 3 C 2.423145 1.402538 0.000000 4 C 2.799969 2.432979 1.409873 0.000000 5 C 2.422249 2.803046 2.431583 1.400413 0.000000 6 C 1.399537 2.424541 2.802049 2.423544 1.396623 7 H 4.048506 2.659663 2.168419 3.428557 4.592565 8 H 1.089319 2.156187 3.409829 3.889212 3.408166 9 H 2.156985 1.088226 2.163315 3.420544 3.891201 10 C 3.794928 2.521542 1.484804 2.487273 3.776898 11 C 4.298491 3.801795 2.513858 1.498984 2.519143 12 H 3.408152 3.892250 3.420385 2.162460 1.089250 13 H 2.159997 3.409460 3.890442 3.409511 2.157183 14 H 4.831967 4.249758 2.949664 2.166742 3.169873 15 S 4.862352 3.802082 2.669914 3.010373 4.282317 16 O 5.031316 4.272947 2.932070 2.458916 3.633910 17 O 4.616436 3.730869 2.995995 3.385886 4.353087 18 H 4.838731 4.597848 3.437183 2.184384 2.672060 19 H 4.449244 3.239651 2.158842 2.871352 4.192345 6 7 8 9 10 6 C 0.000000 7 H 4.837918 0.000000 8 H 2.159772 4.737703 0.000000 9 H 3.409923 2.425030 2.482110 0.000000 10 C 4.285332 1.103037 4.674140 2.746267 0.000000 11 C 3.800481 3.950810 5.387562 4.674890 2.856650 12 H 2.156431 5.549895 4.305507 4.980361 4.648003 13 H 1.088402 5.907375 2.486174 4.306625 5.373530 14 H 4.399030 4.135561 5.905107 5.045437 3.053748 15 S 5.061261 2.447907 5.789716 4.143502 1.842614 16 O 4.777084 3.645990 6.084640 4.945146 2.660165 17 O 4.885698 2.948515 5.414111 4.018316 2.651263 18 H 4.054825 5.001364 5.906280 5.551420 3.922402 19 H 4.830771 1.767566 5.344897 3.468525 1.104141 11 12 13 14 15 11 C 0.000000 12 H 2.731784 0.000000 13 H 4.674270 2.481902 0.000000 14 H 1.109420 3.350767 5.267610 0.000000 15 S 2.740042 4.908567 6.084924 3.258649 0.000000 16 O 1.437244 3.937039 5.708507 2.040322 1.676968 17 O 3.513796 5.011741 5.819852 4.314277 1.457975 18 H 1.109237 2.441014 4.742470 1.809246 3.529300 19 H 2.917050 4.961773 5.902095 2.695378 2.439161 16 17 18 19 16 O 0.000000 17 O 2.621231 0.000000 18 H 2.005546 4.093021 0.000000 19 H 2.856553 3.577513 4.021554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9163014 0.8137635 0.6775384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3504137245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 -0.000067 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764213014488E-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=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.18D-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 -0.000426428 0.000160989 0.000530902 2 6 -0.000295976 0.000067461 0.000212116 3 6 -0.000097582 -0.000180681 -0.000255078 4 6 0.000043582 -0.000219990 -0.000415647 5 6 -0.000082401 -0.000188694 -0.000249060 6 6 -0.000259201 0.000078491 0.000262373 7 1 -0.000011758 -0.000025255 -0.000051250 8 1 -0.000030665 0.000049821 0.000085063 9 1 -0.000030767 0.000016373 0.000032252 10 6 -0.000089828 -0.000326757 -0.000289838 11 6 0.000024347 -0.000082114 -0.000549555 12 1 0.000000555 -0.000028522 -0.000035795 13 1 -0.000021717 0.000016150 0.000041754 14 1 -0.000055041 0.000008958 -0.000158671 15 16 0.000474858 -0.000010722 0.000324655 16 8 0.000258536 0.000121119 0.000901112 17 8 0.000573573 0.000710447 -0.000320980 18 1 0.000044632 -0.000111796 -0.000047219 19 1 -0.000018718 -0.000055279 -0.000017135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901112 RMS 0.000263003 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 = 0.039722522 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 9.56272 # 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 -2.751575 -1.100006 -0.022783 2 6 0 -1.538653 -1.400907 0.599600 3 6 0 -0.525321 -0.433187 0.664863 4 6 0 -0.733727 0.838482 0.093289 5 6 0 -1.956571 1.132462 -0.523208 6 6 0 -2.963594 0.166490 -0.579316 7 1 0 0.916117 -1.796147 1.539573 8 1 0 -3.533418 -1.856274 -0.080709 9 1 0 -1.374976 -2.390331 1.022111 10 6 0 0.802279 -0.735928 1.256957 11 6 0 0.363121 1.859694 0.131127 12 1 0 -2.120456 2.112051 -0.970515 13 1 0 -3.910072 0.395484 -1.065478 14 1 0 0.455338 2.316872 1.137975 15 16 0 2.055200 -0.290915 -0.017806 16 8 0 1.664066 1.331498 -0.174520 17 8 0 1.733773 -1.077053 -1.202897 18 1 0 0.231193 2.661299 -0.624327 19 1 0 0.992911 -0.146966 2.171476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396096 0.000000 3 C 2.423574 1.402705 0.000000 4 C 2.800521 2.432924 1.409707 0.000000 5 C 2.422059 2.802376 2.431306 1.400657 0.000000 6 C 1.399533 2.424259 2.802280 2.424104 1.396548 7 H 4.046916 2.658130 2.168068 3.428556 4.591748 8 H 1.089300 2.156216 3.410235 3.889763 3.408049 9 H 2.156796 1.088240 2.163320 3.420402 3.890545 10 C 3.794755 2.520768 1.484839 2.488414 3.777714 11 C 4.299400 3.803647 2.516249 1.499127 2.517537 12 H 3.407905 3.891610 3.420111 2.162562 1.089282 13 H 2.160050 3.409272 3.890671 3.410009 2.157165 14 H 4.827702 4.252966 2.957761 2.165844 3.159060 15 S 4.874396 3.811699 2.673082 3.010979 4.286693 16 O 5.043126 4.280503 2.934637 2.462559 3.642830 17 O 4.638053 3.750019 3.001099 3.382001 4.354603 18 H 4.837993 4.596941 3.436593 2.183737 2.670932 19 H 4.443448 3.232951 2.157969 2.875978 4.194961 6 7 8 9 10 6 C 0.000000 7 H 4.836713 0.000000 8 H 2.159834 4.735745 0.000000 9 H 3.409635 2.422793 2.481995 0.000000 10 C 4.285797 1.103129 4.673627 2.744565 0.000000 11 C 3.799829 3.956602 5.388535 4.677344 2.863147 12 H 2.156183 5.549354 4.305325 4.979734 4.649193 13 H 1.088399 5.906068 2.486373 4.306450 5.374016 14 H 4.388887 4.158187 5.900043 5.051854 3.074754 15 S 5.070780 2.447174 5.804046 4.153923 1.841974 16 O 4.789190 3.644132 6.097912 4.951738 2.658205 17 O 4.899031 2.950728 5.441487 4.042237 2.652344 18 H 4.053735 5.002040 5.905615 5.550632 3.925114 19 H 4.828979 1.767766 5.336826 3.458412 1.104338 11 12 13 14 15 11 C 0.000000 12 H 2.728636 0.000000 13 H 4.672896 2.481602 0.000000 14 H 1.109620 3.335026 5.253927 0.000000 15 S 2.740517 4.911009 6.095345 3.270465 0.000000 16 O 1.436966 3.945312 5.721971 2.038291 1.676236 17 O 3.504681 5.007940 5.834401 4.316573 1.458002 18 H 1.109363 2.439626 4.741162 1.809580 3.522845 19 H 2.930246 4.966721 5.900116 2.725363 2.437649 16 17 18 19 16 O 0.000000 17 O 2.619835 0.000000 18 H 2.005947 4.070352 0.000000 19 H 2.853069 3.577755 4.035230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221902 0.8106964 0.6754356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2479259461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000502 -0.000175 -0.000279 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765611071920E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-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=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-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=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 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 -0.000364196 0.000146237 0.000460350 2 6 -0.000255352 0.000066142 0.000188587 3 6 -0.000088920 -0.000160024 -0.000216691 4 6 0.000037211 -0.000189785 -0.000352609 5 6 -0.000076063 -0.000165458 -0.000210192 6 6 -0.000217212 0.000073016 0.000226808 7 1 -0.000010190 -0.000020582 -0.000047577 8 1 -0.000023392 0.000046174 0.000073326 9 1 -0.000026342 0.000015848 0.000028272 10 6 -0.000076641 -0.000294312 -0.000258550 11 6 0.000035132 -0.000070107 -0.000492682 12 1 -0.000000023 -0.000025587 -0.000030119 13 1 -0.000017485 0.000014549 0.000035699 14 1 -0.000045738 0.000001676 -0.000157118 15 16 0.000405824 -0.000009064 0.000274589 16 8 0.000179945 0.000109850 0.000797031 17 8 0.000514584 0.000624078 -0.000269290 18 1 0.000044880 -0.000110822 -0.000032780 19 1 -0.000016022 -0.000051830 -0.000017053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797031 RMS 0.000229829 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 = 0.000000062 at pt 48 Maximum DWI gradient std dev = 0.046961171 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 9.82861 # 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 -2.760324 -1.096577 -0.011870 2 6 0 -1.544909 -1.399885 0.604273 3 6 0 -0.526749 -0.436375 0.659793 4 6 0 -0.733039 0.833889 0.084768 5 6 0 -1.957666 1.129335 -0.528056 6 6 0 -2.969424 0.167911 -0.574048 7 1 0 0.913001 -1.805217 1.527168 8 1 0 -3.546274 -1.849201 -0.060574 9 1 0 -1.383264 -2.387998 1.030656 10 6 0 0.800473 -0.743123 1.250765 11 6 0 0.361927 1.857453 0.119053 12 1 0 -2.119671 2.107392 -0.979460 13 1 0 -3.917472 0.398915 -1.056179 14 1 0 0.440669 2.329675 1.120305 15 16 0 2.058942 -0.290777 -0.015011 16 8 0 1.669598 1.332351 -0.160843 17 8 0 1.742891 -1.066387 -1.208493 18 1 0 0.235220 2.647438 -0.649610 19 1 0 0.988869 -0.159865 2.169627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396016 0.000000 3 C 2.424016 1.402884 0.000000 4 C 2.801057 2.432851 1.409532 0.000000 5 C 2.421857 2.801694 2.431040 1.400912 0.000000 6 C 1.399534 2.423977 2.802532 2.424661 1.396462 7 H 4.045260 2.656568 2.167705 3.428533 4.590890 8 H 1.089281 2.156240 3.410651 3.890294 3.407916 9 H 2.156600 1.088255 2.163329 3.420242 3.889878 10 C 3.794529 2.519941 1.484877 2.489612 3.778575 11 C 4.300220 3.805485 2.518689 1.499270 2.515834 12 H 3.407651 3.890957 3.419839 2.162669 1.089314 13 H 2.160109 3.409081 3.890921 3.410509 2.157142 14 H 4.823628 4.256575 2.966312 2.165018 3.148003 15 S 4.886169 3.821174 2.676258 3.011642 4.291046 16 O 5.054314 4.287606 2.936967 2.466060 3.651453 17 O 4.659588 3.769213 3.006439 3.378431 4.356410 18 H 4.837111 4.595857 3.435846 2.183071 2.669862 19 H 4.437658 3.226145 2.157117 2.880825 4.197809 6 7 8 9 10 6 C 0.000000 7 H 4.835449 0.000000 8 H 2.159896 4.733709 0.000000 9 H 3.409347 2.420536 2.481874 0.000000 10 C 4.286262 1.103225 4.673032 2.742767 0.000000 11 C 3.799058 3.962527 5.389396 4.679805 2.869859 12 H 2.155928 5.548764 4.305133 4.979095 4.650438 13 H 1.088397 5.904688 2.486572 4.306271 5.374499 14 H 4.378675 4.181623 5.895184 5.058776 3.096541 15 S 5.080096 2.446430 5.818007 4.164197 1.841344 16 O 4.800748 3.642272 6.110454 4.957886 2.656239 17 O 4.912425 2.952698 5.468618 4.066115 2.653413 18 H 4.052593 5.002388 5.904780 5.549631 3.927701 19 H 4.827346 1.767963 5.328713 3.448021 1.104532 11 12 13 14 15 11 C 0.000000 12 H 2.725349 0.000000 13 H 4.671377 2.481303 0.000000 14 H 1.109819 3.318699 5.240067 0.000000 15 S 2.740935 4.913469 6.105508 3.282457 0.000000 16 O 1.436690 3.953401 5.734830 2.036237 1.675530 17 O 3.495466 5.004469 5.848932 4.318834 1.458033 18 H 1.109492 2.438434 4.739831 1.809912 3.515933 19 H 2.944059 4.971943 5.898325 2.756703 2.436152 16 17 18 19 16 O 0.000000 17 O 2.618566 0.000000 18 H 2.006437 4.046964 0.000000 19 H 2.849771 3.577992 4.049325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280107 0.8077025 0.6733720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1472362487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766830567213E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=9.10D-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 -0.000306527 0.000130069 0.000394258 2 6 -0.000216187 0.000062914 0.000163092 3 6 -0.000079498 -0.000140349 -0.000183180 4 6 0.000032127 -0.000160869 -0.000296705 5 6 -0.000070657 -0.000143501 -0.000173518 6 6 -0.000180462 0.000067622 0.000196327 7 1 -0.000008759 -0.000015893 -0.000043543 8 1 -0.000016933 0.000042168 0.000062385 9 1 -0.000022006 0.000014936 0.000024123 10 6 -0.000064707 -0.000261241 -0.000227451 11 6 0.000046675 -0.000057781 -0.000441288 12 1 -0.000000691 -0.000022625 -0.000024769 13 1 -0.000013795 0.000013050 0.000030697 14 1 -0.000036970 -0.000005991 -0.000157312 15 16 0.000342911 -0.000009723 0.000231095 16 8 0.000111410 0.000101411 0.000702378 17 8 0.000452239 0.000545017 -0.000221488 18 1 0.000045554 -0.000111215 -0.000018082 19 1 -0.000013726 -0.000047998 -0.000017019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702378 RMS 0.000199441 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 = 0.056624720 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 10.09450 # 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 -2.768815 -1.093105 -0.001141 2 6 0 -1.551027 -1.398805 0.608905 3 6 0 -0.528155 -0.439515 0.654842 4 6 0 -0.732397 0.829352 0.076466 5 6 0 -1.958824 1.126308 -0.532629 6 6 0 -2.975123 0.169406 -0.568781 7 1 0 0.909907 -1.814466 1.514400 8 1 0 -3.558687 -1.842111 -0.040887 9 1 0 -1.391352 -2.385612 1.039081 10 6 0 0.798718 -0.750456 1.244508 11 6 0 0.360800 1.855155 0.106528 12 1 0 -2.119038 2.102874 -0.987958 13 1 0 -3.924675 0.402412 -1.046969 14 1 0 0.426094 2.343122 1.101397 15 16 0 2.062605 -0.290640 -0.012231 16 8 0 1.674754 1.333105 -0.146998 17 8 0 1.752037 -1.055728 -1.213962 18 1 0 0.239630 2.632704 -0.675779 19 1 0 0.984981 -0.173189 2.167809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395928 0.000000 3 C 2.424469 1.403073 0.000000 4 C 2.801582 2.432762 1.409347 0.000000 5 C 2.421644 2.800998 2.430782 1.401179 0.000000 6 C 1.399541 2.423691 2.802801 2.425220 1.396364 7 H 4.043540 2.654975 2.167337 3.428497 4.589999 8 H 1.089260 2.156258 3.411076 3.890810 3.407768 9 H 2.156395 1.088272 2.163340 3.420065 3.889200 10 C 3.794251 2.519057 1.484918 2.490869 3.779483 11 C 4.300966 3.807324 2.521190 1.499417 2.514038 12 H 3.407390 3.890291 3.419568 2.162783 1.089346 13 H 2.160171 3.408886 3.891189 3.411015 2.157114 14 H 4.819822 4.260700 2.975411 2.164274 3.136640 15 S 4.897621 3.830428 2.679401 3.012356 4.295398 16 O 5.064886 4.294226 2.939037 2.469429 3.659831 17 O 4.680858 3.788241 3.011880 3.375077 4.358438 18 H 4.836065 4.594554 3.434905 2.182380 2.668880 19 H 4.431881 3.219263 2.156288 2.885861 4.200838 6 7 8 9 10 6 C 0.000000 7 H 4.834134 0.000000 8 H 2.159959 4.731598 0.000000 9 H 3.409057 2.418249 2.481747 0.000000 10 C 4.286728 1.103323 4.672358 2.740865 0.000000 11 C 3.798179 3.968594 5.390165 4.682284 2.876800 12 H 2.155665 5.548140 4.304932 4.978446 4.651741 13 H 1.088395 5.903248 2.486771 4.306089 5.374980 14 H 4.368388 4.205970 5.890625 5.066351 3.119223 15 S 5.089214 2.445682 5.831536 4.174204 1.840716 16 O 4.811803 3.640389 6.122268 4.963531 2.654233 17 O 4.925774 2.954458 5.495297 4.089704 2.654446 18 H 4.051410 5.002346 5.903750 5.548363 3.930120 19 H 4.825839 1.768154 5.320579 3.437412 1.104724 11 12 13 14 15 11 C 0.000000 12 H 2.721922 0.000000 13 H 4.669722 2.481004 0.000000 14 H 1.110018 3.301639 5.225995 0.000000 15 S 2.741292 4.916004 6.115433 3.294698 0.000000 16 O 1.436415 3.961391 5.747151 2.034153 1.674854 17 O 3.486040 5.001306 5.863370 4.321017 1.458071 18 H 1.109625 2.437517 4.738504 1.810243 3.508485 19 H 2.958489 4.977375 5.896680 2.789517 2.434675 16 17 18 19 16 O 0.000000 17 O 2.617424 0.000000 18 H 2.007024 4.022629 0.000000 19 H 2.846583 3.578215 4.063812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337705 0.8047973 0.6713539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0492372460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000475 -0.000188 -0.000333 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767886171702E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=9.52D-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=2.00D-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 -0.000254003 0.000113269 0.000333409 2 6 -0.000179493 0.000058334 0.000137350 3 6 -0.000069753 -0.000121903 -0.000153946 4 6 0.000028235 -0.000133330 -0.000247502 5 6 -0.000065534 -0.000123042 -0.000139777 6 6 -0.000148433 0.000062278 0.000169934 7 1 -0.000007447 -0.000011369 -0.000039317 8 1 -0.000011371 0.000037910 0.000052365 9 1 -0.000017926 0.000013723 0.000020051 10 6 -0.000054011 -0.000228582 -0.000197279 11 6 0.000058927 -0.000045287 -0.000394691 12 1 -0.000001348 -0.000019685 -0.000019874 13 1 -0.000010563 0.000011647 0.000026531 14 1 -0.000028635 -0.000014375 -0.000159491 15 16 0.000286159 -0.000011793 0.000193167 16 8 0.000051026 0.000095929 0.000616982 17 8 0.000389244 0.000473394 -0.000178257 18 1 0.000046694 -0.000113179 -0.000002672 19 1 -0.000011767 -0.000043939 -0.000016984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616982 RMS 0.000172042 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069730453 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 10.36039 # 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 -2.777001 -1.089632 0.009348 2 6 0 -1.556945 -1.397694 0.613424 3 6 0 -0.529514 -0.442592 0.649997 4 6 0 -0.731792 0.824892 0.068379 5 6 0 -1.960062 1.123407 -0.536869 6 6 0 -2.980695 0.170974 -0.563476 7 1 0 0.906837 -1.823825 1.501376 8 1 0 -3.570584 -1.835085 -0.021758 9 1 0 -1.399139 -2.383220 1.047255 10 6 0 0.797021 -0.757882 1.238229 11 6 0 0.359767 1.852794 0.093453 12 1 0 -2.118608 2.098545 -0.995902 13 1 0 -3.931711 0.405975 -1.037756 14 1 0 0.411614 2.357343 1.081038 15 16 0 2.066180 -0.290520 -0.009454 16 8 0 1.679561 1.333758 -0.132931 17 8 0 1.761082 -1.045061 -1.219285 18 1 0 0.244502 2.616937 -0.703023 19 1 0 0.981234 -0.186838 2.166026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395832 0.000000 3 C 2.424931 1.403272 0.000000 4 C 2.802100 2.432661 1.409153 0.000000 5 C 2.421421 2.800290 2.430529 1.401457 0.000000 6 C 1.399552 2.423401 2.803082 2.425781 1.396255 7 H 4.041763 2.653351 2.166969 3.428453 4.589088 8 H 1.089239 2.156271 3.411510 3.891316 3.407608 9 H 2.156183 1.088289 2.163354 3.419873 3.888510 10 C 3.793921 2.518114 1.484964 2.492186 3.780439 11 C 4.301658 3.809177 2.523759 1.499571 2.512153 12 H 3.407122 3.889612 3.419296 2.162902 1.089377 13 H 2.160237 3.408684 3.891468 3.411526 2.157081 14 H 4.816370 4.265465 2.985155 2.163622 3.124910 15 S 4.908700 3.839381 2.682466 3.013113 4.299764 16 O 5.074841 4.300332 2.940817 2.472670 3.668006 17 O 4.701672 3.806899 3.017286 3.371829 4.360603 18 H 4.834832 4.592984 3.433727 2.181659 2.668022 19 H 4.426131 3.212336 2.155485 2.891052 4.203999 6 7 8 9 10 6 C 0.000000 7 H 4.832778 0.000000 8 H 2.160023 4.729415 0.000000 9 H 3.408765 2.415921 2.481615 0.000000 10 C 4.287196 1.103422 4.671606 2.738852 0.000000 11 C 3.797204 3.974804 5.390861 4.684795 2.883979 12 H 2.155392 5.547495 4.304722 4.977785 4.653107 13 H 1.088393 5.901758 2.486969 4.305903 5.375461 14 H 4.358026 4.231323 5.886468 5.074732 3.142908 15 S 5.098123 2.444935 5.844565 4.183834 1.840083 16 O 4.822388 3.638460 6.133347 4.968618 2.652153 17 O 4.938955 2.956046 5.521311 4.112770 2.655421 18 H 4.050198 5.001843 5.902499 5.546765 3.932320 19 H 4.824427 1.768339 5.312454 3.426649 1.104914 11 12 13 14 15 11 C 0.000000 12 H 2.718351 0.000000 13 H 4.667944 2.480703 0.000000 14 H 1.110216 3.283699 5.211679 0.000000 15 S 2.741574 4.918654 6.125129 3.307254 0.000000 16 O 1.436143 3.969346 5.758982 2.032027 1.674216 17 O 3.476282 4.998416 5.877615 4.323066 1.458119 18 H 1.109763 2.436965 4.737210 1.810577 3.500407 19 H 2.973531 4.982950 5.895141 2.823920 2.433222 16 17 18 19 16 O 0.000000 17 O 2.616409 0.000000 18 H 2.007722 3.997096 0.000000 19 H 2.843427 3.578414 4.078649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394722 0.8019974 0.6693903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9549131611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768793511330E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.38D-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=5.70D-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 -0.000207164 0.000096604 0.000278628 2 6 -0.000146296 0.000052931 0.000112889 3 6 -0.000060083 -0.000104873 -0.000128537 4 6 0.000025530 -0.000107373 -0.000204650 5 6 -0.000060296 -0.000104381 -0.000109719 6 6 -0.000120710 0.000057082 0.000146824 7 1 -0.000006254 -0.000007182 -0.000035069 8 1 -0.000006778 0.000033531 0.000043388 9 1 -0.000014242 0.000012314 0.000016264 10 6 -0.000044563 -0.000197392 -0.000168776 11 6 0.000071717 -0.000032845 -0.000352248 12 1 -0.000001901 -0.000016841 -0.000015551 13 1 -0.000007731 0.000010333 0.000023019 14 1 -0.000020631 -0.000023786 -0.000163795 15 16 0.000235772 -0.000014431 0.000160150 16 8 -0.000002782 0.000093432 0.000540453 17 8 0.000328217 0.000409525 -0.000140221 18 1 0.000048291 -0.000116831 0.000013857 19 1 -0.000010098 -0.000039818 -0.000016908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540453 RMS 0.000147925 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 = 0.087529681 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 10.62627 # 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 -2.784837 -1.086200 0.019538 2 6 0 -1.562611 -1.396578 0.617769 3 6 0 -0.530804 -0.445591 0.645257 4 6 0 -0.731215 0.820526 0.060515 5 6 0 -1.961388 1.120653 -0.540726 6 6 0 -2.986133 0.172607 -0.558106 7 1 0 0.903797 -1.833228 1.488209 8 1 0 -3.581897 -1.828202 -0.003299 9 1 0 -1.406546 -2.380867 1.055073 10 6 0 0.795388 -0.765357 1.231971 11 6 0 0.358863 1.850363 0.079746 12 1 0 -2.118417 2.094446 -1.003197 13 1 0 -3.938591 0.409602 -1.028480 14 1 0 0.397250 2.372440 1.059022 15 16 0 2.069651 -0.290433 -0.006670 16 8 0 1.684035 1.334312 -0.118593 17 8 0 1.769896 -1.034368 -1.224452 18 1 0 0.249916 2.599976 -0.731489 19 1 0 0.977621 -0.200712 2.164289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395726 0.000000 3 C 2.425401 1.403481 0.000000 4 C 2.802615 2.432551 1.408951 0.000000 5 C 2.421191 2.799569 2.430277 1.401746 0.000000 6 C 1.399568 2.423105 2.803371 2.426344 1.396136 7 H 4.039934 2.651697 2.166607 3.428409 4.588167 8 H 1.089216 2.156279 3.411950 3.891815 3.407437 9 H 2.155964 1.088309 2.163369 3.419670 3.887810 10 C 3.793540 2.517110 1.485015 2.493563 3.781442 11 C 4.302311 3.811058 2.526404 1.499734 2.510185 12 H 3.406848 3.888920 3.419021 2.163027 1.089408 13 H 2.160305 3.408476 3.891756 3.412042 2.157042 14 H 4.813356 4.270979 2.995628 2.163073 3.112770 15 S 4.919349 3.847962 2.685415 3.013900 4.304144 16 O 5.084170 4.305892 2.942284 2.475780 3.675997 17 O 4.721842 3.824994 3.022530 3.368580 4.362806 18 H 4.833391 4.591100 3.432264 2.180901 2.667330 19 H 4.420423 3.205402 2.154710 2.896363 4.207243 6 7 8 9 10 6 C 0.000000 7 H 4.831390 0.000000 8 H 2.160089 4.727163 0.000000 9 H 3.408471 2.413545 2.481480 0.000000 10 C 4.287663 1.103521 4.670777 2.736728 0.000000 11 C 3.796145 3.981151 5.391505 4.687349 2.891396 12 H 2.155110 5.546846 4.304502 4.977114 4.654537 13 H 1.088392 5.900232 2.487166 4.305713 5.375940 14 H 4.347602 4.257750 5.882817 5.084056 3.167680 15 S 5.106803 2.444196 5.857025 4.192990 1.839438 16 O 4.832515 3.636467 6.143682 4.973102 2.649968 17 O 4.951829 2.957505 5.546447 4.135103 2.656323 18 H 4.048974 5.000792 5.901001 5.544770 3.934232 19 H 4.823085 1.768514 5.304373 3.415800 1.105102 11 12 13 14 15 11 C 0.000000 12 H 2.714638 0.000000 13 H 4.666055 2.480397 0.000000 14 H 1.110414 3.264753 5.197107 0.000000 15 S 2.741764 4.921446 6.134584 3.320168 0.000000 16 O 1.435872 3.977307 5.770348 2.029853 1.673625 17 O 3.466067 4.995739 5.891543 4.324899 1.458179 18 H 1.109906 2.436881 4.735983 1.810914 3.491599 19 H 2.989162 4.988605 5.893675 2.859993 2.431799 16 17 18 19 16 O 0.000000 17 O 2.615520 0.000000 18 H 2.008543 3.970114 0.000000 19 H 2.840224 3.578582 4.093769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9451136 0.7993203 0.6674926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8653182932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769569291251E-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=6.41D-05 Max=5.78D-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 -0.000166555 0.000080879 0.000230644 2 6 -0.000117381 0.000047226 0.000090957 3 6 -0.000050853 -0.000089484 -0.000106639 4 6 0.000023939 -0.000083268 -0.000167955 5 6 -0.000054663 -0.000087764 -0.000083925 6 6 -0.000097033 0.000052055 0.000126448 7 1 -0.000005179 -0.000003486 -0.000030989 8 1 -0.000003192 0.000029199 0.000035566 9 1 -0.000011069 0.000010819 0.000012935 10 6 -0.000036406 -0.000168671 -0.000142683 11 6 0.000084784 -0.000020659 -0.000313586 12 1 -0.000002283 -0.000014181 -0.000011877 13 1 -0.000005284 0.000009110 0.000020020 14 1 -0.000012873 -0.000034471 -0.000170160 15 16 0.000192082 -0.000017000 0.000131715 16 8 -0.000051231 0.000093871 0.000472389 17 8 0.000271607 0.000353732 -0.000107871 18 1 0.000050272 -0.000122108 0.000031767 19 1 -0.000008682 -0.000035799 -0.000016755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472389 RMS 0.000127446 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 = 0.111352630 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 10.89215 # 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 -2.792285 -1.082848 0.029382 2 6 0 -1.567984 -1.395480 0.621902 3 6 0 -0.532010 -0.448501 0.640629 4 6 0 -0.730653 0.816271 0.052883 5 6 0 -1.962797 1.118065 -0.544169 6 6 0 -2.991420 0.174297 -0.552664 7 1 0 0.900797 -1.842612 1.475007 8 1 0 -3.592573 -1.821532 0.014395 9 1 0 -1.413515 -2.378590 1.062463 10 6 0 0.793828 -0.772838 1.225781 11 6 0 0.358126 1.847840 0.065355 12 1 0 -2.118474 2.090611 -1.009781 13 1 0 -3.945306 0.413283 -1.019119 14 1 0 0.383046 2.388459 1.035180 15 16 0 2.073006 -0.290392 -0.003877 16 8 0 1.688179 1.334769 -0.103958 17 8 0 1.778354 -1.023628 -1.229459 18 1 0 0.255952 2.581672 -0.761248 19 1 0 0.974142 -0.214714 2.162608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395612 0.000000 3 C 2.425874 1.403696 0.000000 4 C 2.803129 2.432436 1.408742 0.000000 5 C 2.420956 2.798840 2.430027 1.402045 0.000000 6 C 1.399588 2.422803 2.803663 2.426909 1.396007 7 H 4.038060 2.650018 2.166256 3.428370 4.587249 8 H 1.089193 2.156281 3.412394 3.892309 3.407256 9 H 2.155739 1.088329 2.163386 3.419457 3.887103 10 C 3.793110 2.516050 1.485073 2.494995 3.782489 11 C 4.302943 3.812973 2.529123 1.499910 2.508142 12 H 3.406570 3.888220 3.418744 2.163156 1.089438 13 H 2.160375 3.408260 3.892047 3.412562 2.156998 14 H 4.810855 4.277325 3.006882 2.162640 3.100198 15 S 4.929518 3.856115 2.688214 3.014702 4.308524 16 O 5.092859 4.310885 2.943416 2.478747 3.683799 17 O 4.741195 3.842367 3.027504 3.365226 4.364939 18 H 4.831723 4.588854 3.430465 2.180101 2.666855 19 H 4.414780 3.198497 2.153965 2.901757 4.210529 6 7 8 9 10 6 C 0.000000 7 H 4.829982 0.000000 8 H 2.160156 4.724850 0.000000 9 H 3.408174 2.411121 2.481341 0.000000 10 C 4.288127 1.103618 4.669875 2.734497 0.000000 11 C 3.795017 3.987612 5.392116 4.689951 2.899031 12 H 2.154820 5.546207 4.304273 4.976436 4.656026 13 H 1.088390 5.898681 2.487362 4.305520 5.376416 14 H 4.337141 4.285263 5.879760 5.094421 3.193567 15 S 5.115224 2.443473 5.868860 4.201605 1.838780 16 O 4.842178 3.634398 6.153258 4.976954 2.647655 17 O 4.964255 2.958881 5.570519 4.156544 2.657140 18 H 4.047763 4.999095 5.899235 5.542313 3.935776 19 H 4.821796 1.768679 5.296373 3.404934 1.105288 11 12 13 14 15 11 C 0.000000 12 H 2.710794 0.000000 13 H 4.664072 2.480088 0.000000 14 H 1.110609 3.244716 5.182287 0.000000 15 S 2.741832 4.924381 6.143774 3.333444 0.000000 16 O 1.435601 3.985276 5.781247 2.027627 1.673098 17 O 3.455274 4.993197 5.905019 4.326409 1.458254 18 H 1.110055 2.437377 4.734869 1.811254 3.481960 19 H 3.005341 4.994282 5.892261 2.897758 2.430409 16 17 18 19 16 O 0.000000 17 O 2.614751 0.000000 18 H 2.009496 3.941462 0.000000 19 H 2.836912 3.578718 4.109076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506888 0.7967815 0.6656734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7814893031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000420 -0.000205 -0.000436 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770231194352E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.91D-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 -0.000132571 0.000066841 0.000189968 2 6 -0.000093224 0.000041692 0.000072429 3 6 -0.000042398 -0.000075978 -0.000088067 4 6 0.000023339 -0.000061295 -0.000137296 5 6 -0.000048606 -0.000073385 -0.000062719 6 6 -0.000077254 0.000047244 0.000108559 7 1 -0.000004235 -0.000000387 -0.000027275 8 1 -0.000000593 0.000025101 0.000028976 9 1 -0.000008472 0.000009355 0.000010170 10 6 -0.000029547 -0.000143271 -0.000119728 11 6 0.000097660 -0.000009001 -0.000278628 12 1 -0.000002465 -0.000011794 -0.000008887 13 1 -0.000003229 0.000007987 0.000017439 14 1 -0.000005324 -0.000046493 -0.000178243 15 16 0.000155210 -0.000019118 0.000107457 16 8 -0.000094931 0.000096841 0.000412438 17 8 0.000221639 0.000306411 -0.000081113 18 1 0.000052485 -0.000128705 0.000051031 19 1 -0.000007484 -0.000032043 -0.000016510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412438 RMS 0.000110926 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 = 0.000000091 at pt 114 Maximum DWI gradient std dev = 0.142112482 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 11.15802 # 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 -2.799321 -1.079600 0.038845 2 6 0 -1.573042 -1.394411 0.625809 3 6 0 -0.533119 -0.451313 0.636131 4 6 0 -0.730096 0.812136 0.045498 5 6 0 -1.964272 1.115654 -0.547186 6 6 0 -2.996535 0.176032 -0.547165 7 1 0 0.897849 -1.851929 1.461856 8 1 0 -3.602587 -1.815122 0.031264 9 1 0 -1.420023 -2.376407 1.069403 10 6 0 0.792348 -0.780291 1.219696 11 6 0 0.357592 1.845198 0.050271 12 1 0 -2.118761 2.087060 -1.015632 13 1 0 -3.951832 0.417001 -1.009690 14 1 0 0.369071 2.405364 1.009414 15 16 0 2.076235 -0.290403 -0.001074 16 8 0 1.691982 1.335135 -0.089024 17 8 0 1.786365 -1.012818 -1.234309 18 1 0 0.262674 2.561915 -0.792265 19 1 0 0.970799 -0.228765 2.160994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395490 0.000000 3 C 2.426348 1.403916 0.000000 4 C 2.803640 2.432318 1.408527 0.000000 5 C 2.420718 2.798107 2.429778 1.402350 0.000000 6 C 1.399612 2.422497 2.803956 2.427473 1.395871 7 H 4.036151 2.648320 2.165922 3.428340 4.586341 8 H 1.089168 2.156278 3.412839 3.892800 3.407070 9 H 2.155510 1.088351 2.163403 3.419238 3.886394 10 C 3.792635 2.514938 1.485139 2.496477 3.783573 11 C 4.303565 3.814925 2.531908 1.500101 2.506040 12 H 3.406291 3.887516 3.418467 2.163289 1.089467 13 H 2.160445 3.408037 3.892338 3.413084 2.156948 14 H 4.808917 4.284535 3.018922 2.162331 3.087206 15 S 4.939177 3.863811 2.690845 3.015502 4.312879 16 O 5.100892 4.315297 2.944201 2.481549 3.691378 17 O 4.759611 3.858920 3.032134 3.361687 4.366899 18 H 4.829822 4.586208 3.428286 2.179258 2.666650 19 H 4.409222 3.191653 2.153254 2.907205 4.213827 6 7 8 9 10 6 C 0.000000 7 H 4.828563 0.000000 8 H 2.160226 4.722486 0.000000 9 H 3.407878 2.408657 2.481201 0.000000 10 C 4.288588 1.103712 4.668907 2.732172 0.000000 11 C 3.793838 3.994145 5.392710 4.692600 2.906847 12 H 2.154524 5.545585 4.304040 4.975756 4.657569 13 H 1.088388 5.897117 2.487556 4.305324 5.376887 14 H 4.326680 4.313797 5.877359 5.105858 3.220524 15 S 5.123355 2.442769 5.880036 4.209650 1.838106 16 O 4.851351 3.632251 6.162065 4.980168 2.645206 17 O 4.976110 2.960215 5.593404 4.177007 2.657871 18 H 4.046598 4.996651 5.897194 5.539342 3.936862 19 H 4.820552 1.768834 5.288490 3.394107 1.105472 11 12 13 14 15 11 C 0.000000 12 H 2.706838 0.000000 13 H 4.662017 2.479775 0.000000 14 H 1.110799 3.223575 5.167260 0.000000 15 S 2.741744 4.927438 6.152668 3.347036 0.000000 16 O 1.435327 3.993214 5.791652 2.025352 1.672650 17 O 3.443805 4.990699 5.917918 4.327468 1.458347 18 H 1.110207 2.438568 4.733919 1.811595 3.471412 19 H 3.022002 4.999938 5.890887 2.937150 2.429059 16 17 18 19 16 O 0.000000 17 O 2.614091 0.000000 18 H 2.010587 3.910979 0.000000 19 H 2.833455 3.578822 4.124448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561910 0.7943923 0.6639445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7043013471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000397 -0.000211 -0.000474 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770797525478E-01 A.U. after 15 cycles NFock= 14 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=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=6.30D-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=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105223 0.000054985 0.000156869 2 6 -0.000074084 0.000036657 0.000057676 3 6 -0.000034988 -0.000064461 -0.000072795 4 6 0.000023662 -0.000041808 -0.000112472 5 6 -0.000042528 -0.000061382 -0.000046114 6 6 -0.000061247 0.000042937 0.000093163 7 1 -0.000003436 0.000002084 -0.000024022 8 1 0.000001111 0.000021409 0.000023634 9 1 -0.000006458 0.000008032 0.000007994 10 6 -0.000023996 -0.000121892 -0.000100415 11 6 0.000109671 0.000001740 -0.000247598 12 1 -0.000002456 -0.000009747 -0.000006571 13 1 -0.000001578 0.000006980 0.000015241 14 1 0.000001981 -0.000059624 -0.000187391 15 16 0.000125330 -0.000020383 0.000087401 16 8 -0.000133854 0.000101704 0.000360286 17 8 0.000179922 0.000267512 -0.000059886 18 1 0.000054682 -0.000136034 0.000071227 19 1 -0.000006514 -0.000028710 -0.000016229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360286 RMS 0.000098520 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 = 0.179529687 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 11.42389 # 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 -2.805946 -1.076465 0.047920 2 6 0 -1.577790 -1.393378 0.629501 3 6 0 -0.534132 -0.454027 0.631774 4 6 0 -0.729537 0.808126 0.038373 5 6 0 -1.965786 1.113421 -0.549791 6 6 0 -3.001459 0.177805 -0.541630 7 1 0 0.894965 -1.861148 1.448807 8 1 0 -3.611950 -1.808988 0.047296 9 1 0 -1.426088 -2.374326 1.075912 10 6 0 0.790951 -0.787694 1.213736 11 6 0 0.357290 1.842397 0.034533 12 1 0 -2.119240 2.083796 -1.020773 13 1 0 -3.958144 0.420744 -1.000237 14 1 0 0.355411 2.423024 0.981712 15 16 0 2.079333 -0.290463 0.001736 16 8 0 1.695419 1.335420 -0.073829 17 8 0 1.793889 -1.001919 -1.239009 18 1 0 0.270118 2.540652 -0.824385 19 1 0 0.967594 -0.242816 2.159451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395363 0.000000 3 C 2.426820 1.404139 0.000000 4 C 2.804148 2.432198 1.408311 0.000000 5 C 2.420480 2.797376 2.429531 1.402659 0.000000 6 C 1.399639 2.422189 2.804246 2.428031 1.395730 7 H 4.034223 2.646618 2.165606 3.428317 4.585450 8 H 1.089143 2.156270 3.413282 3.893285 3.406881 9 H 2.155277 1.088373 2.163422 3.419017 3.885687 10 C 3.792122 2.513786 1.485214 2.498001 3.784688 11 C 4.304184 3.816905 2.534737 1.500309 2.503902 12 H 3.406012 3.886813 3.418190 2.163422 1.089496 13 H 2.160516 3.407810 3.892627 3.413601 2.156894 14 H 4.807553 4.292580 3.031694 2.162151 3.073844 15 S 4.948321 3.871054 2.693306 3.016288 4.317182 16 O 5.108257 4.319132 2.944637 2.484158 3.698681 17 O 4.777052 3.874634 3.036396 3.357924 4.368620 18 H 4.827693 4.583137 3.425685 2.178373 2.666769 19 H 4.403764 3.184889 2.152577 2.912681 4.217119 6 7 8 9 10 6 C 0.000000 7 H 4.827141 0.000000 8 H 2.160296 4.720089 0.000000 9 H 3.407582 2.406178 2.481058 0.000000 10 C 4.289042 1.103803 4.667886 2.729774 0.000000 11 C 3.792628 4.000688 5.393296 4.695281 2.914783 12 H 2.154226 5.544983 4.303803 4.975079 4.659152 13 H 1.088386 5.895550 2.487746 4.305127 5.377351 14 H 4.316267 4.343204 5.875629 5.118319 3.248421 15 S 5.131176 2.442087 5.890559 4.217146 1.837419 16 O 4.859997 3.630039 6.170100 4.982763 2.642630 17 O 4.987329 2.961536 5.615072 4.196501 2.658522 18 H 4.045517 4.993363 5.894883 5.535816 3.937396 19 H 4.819351 1.768979 5.280750 3.383358 1.105654 11 12 13 14 15 11 C 0.000000 12 H 2.702803 0.000000 13 H 4.659916 2.479462 0.000000 14 H 1.110981 3.201393 5.152087 0.000000 15 S 2.741459 4.930582 6.161241 3.360844 0.000000 16 O 1.435046 4.001049 5.801520 2.023034 1.672302 17 O 3.431597 4.988171 5.930166 4.327939 1.458456 18 H 1.110360 2.440557 4.733195 1.811932 3.459905 19 H 3.039056 5.005546 5.889553 2.978009 2.427750 16 17 18 19 16 O 0.000000 17 O 2.613521 0.000000 18 H 2.011815 3.878608 0.000000 19 H 2.829858 3.578901 4.139740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9616173 0.7921552 0.6623129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6342554468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000371 -0.000219 -0.000510 Rot= 1.000000 0.000275 -0.000064 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771286635531E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=5.99D-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 -0.000084324 0.000045679 0.000131062 2 6 -0.000059573 0.000032399 0.000046596 3 6 -0.000028835 -0.000055165 -0.000060701 4 6 0.000024543 -0.000025031 -0.000093331 5 6 -0.000036724 -0.000051642 -0.000033615 6 6 -0.000048916 0.000039183 0.000080494 7 1 -0.000002796 0.000003963 -0.000021366 8 1 0.000002084 0.000018272 0.000019491 9 1 -0.000004983 0.000006915 0.000006371 10 6 -0.000019687 -0.000104844 -0.000085046 11 6 0.000120160 0.000011197 -0.000221115 12 1 -0.000002310 -0.000008074 -0.000004844 13 1 -0.000000344 0.000006125 0.000013421 14 1 0.000008949 -0.000073346 -0.000196633 15 16 0.000102204 -0.000020846 0.000071500 16 8 -0.000167610 0.000107533 0.000315712 17 8 0.000147340 0.000236859 -0.000043531 18 1 0.000056578 -0.000143254 0.000091498 19 1 -0.000005757 -0.000025922 -0.000015963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315712 RMS 0.000090039 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221470554 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 11.68976 # 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 -2.812189 -1.073432 0.056625 2 6 0 -1.582257 -1.392378 0.633005 3 6 0 -0.535058 -0.456653 0.627565 4 6 0 -0.728977 0.804236 0.031508 5 6 0 -1.967319 1.111365 -0.552013 6 6 0 -3.006188 0.179617 -0.536083 7 1 0 0.892152 -1.870262 1.435861 8 1 0 -3.620717 -1.803108 0.062536 9 1 0 -1.431762 -2.372341 1.082036 10 6 0 0.789635 -0.795042 1.207901 11 6 0 0.357239 1.839395 0.018222 12 1 0 -2.119864 2.080814 -1.025256 13 1 0 -3.964228 0.424512 -0.990800 14 1 0 0.342161 2.441231 0.952152 15 16 0 2.082310 -0.290562 0.004554 16 8 0 1.698455 1.335633 -0.058445 17 8 0 1.800961 -0.990922 -1.243566 18 1 0 0.278289 2.517892 -0.857359 19 1 0 0.964519 -0.256856 2.157976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395232 0.000000 3 C 2.427285 1.404363 0.000000 4 C 2.804646 2.432076 1.408094 0.000000 5 C 2.420245 2.796653 2.429291 1.402966 0.000000 6 C 1.399668 2.421882 2.804532 2.428579 1.395585 7 H 4.032291 2.644929 2.165309 3.428295 4.584574 8 H 1.089118 2.156259 3.413721 3.893760 3.406692 9 H 2.155044 1.088396 2.163442 3.418795 3.884990 10 C 3.791580 2.512606 1.485298 2.499555 3.785826 11 C 4.304801 3.818895 2.537583 1.500532 2.501752 12 H 3.405738 3.886118 3.417918 2.163554 1.089523 13 H 2.160585 3.407582 3.892911 3.414110 2.156837 14 H 4.806740 4.301371 3.045095 2.162100 3.060189 15 S 4.956987 3.877886 2.695615 3.017058 4.321418 16 O 5.114953 4.322409 2.944738 2.486544 3.705645 17 O 4.793585 3.889582 3.040322 3.353952 4.370101 18 H 4.825353 4.579632 3.422638 2.177450 2.667266 19 H 4.398409 3.178210 2.151932 2.918169 4.220396 6 7 8 9 10 6 C 0.000000 7 H 4.825725 0.000000 8 H 2.160368 4.717681 0.000000 9 H 3.407289 2.403715 2.480914 0.000000 10 C 4.289489 1.103890 4.666826 2.727328 0.000000 11 C 3.791406 4.007167 5.393878 4.697972 2.922766 12 H 2.153930 5.544397 4.303569 4.974410 4.660764 13 H 1.088385 5.893988 2.487933 4.304930 5.377807 14 H 4.305948 4.373264 5.874541 5.131681 3.277057 15 S 5.138693 2.441427 5.900481 4.224153 1.836723 16 O 4.868077 3.627787 6.177372 4.984779 2.639955 17 O 4.997937 2.962854 5.635613 4.215120 2.659106 18 H 4.044569 4.989147 5.892325 5.531719 3.937297 19 H 4.818193 1.769115 5.273155 3.372697 1.105835 11 12 13 14 15 11 C 0.000000 12 H 2.698734 0.000000 13 H 4.657799 2.479153 0.000000 14 H 1.111152 3.178303 5.136847 0.000000 15 S 2.740943 4.933781 6.169495 3.374722 0.000000 16 O 1.434752 4.008687 5.810800 2.020689 1.672071 17 O 3.418646 4.985588 5.941779 4.327696 1.458584 18 H 1.110511 2.443433 4.732758 1.812261 3.447433 19 H 3.056403 5.011096 5.888260 3.020101 2.426483 16 17 18 19 16 O 0.000000 17 O 2.613021 0.000000 18 H 2.013174 3.844407 0.000000 19 H 2.826165 3.578964 4.154803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669736 0.7900622 0.6607777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5713203344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771716236345E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=4.67D-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=6.05D-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 -0.000069182 0.000038866 0.000111960 2 6 -0.000049186 0.000029003 0.000038669 3 6 -0.000023975 -0.000048049 -0.000051648 4 6 0.000025683 -0.000011169 -0.000079447 5 6 -0.000031674 -0.000043976 -0.000024482 6 6 -0.000040006 0.000036244 0.000070753 7 1 -0.000002319 0.000005360 -0.000019362 8 1 0.000002521 0.000015758 0.000016432 9 1 -0.000003966 0.000006025 0.000005213 10 6 -0.000016499 -0.000092138 -0.000073595 11 6 0.000128568 0.000018981 -0.000199879 12 1 -0.000002097 -0.000006759 -0.000003597 13 1 0.000000499 0.000005452 0.000012002 14 1 0.000015432 -0.000086940 -0.000204956 15 16 0.000085300 -0.000020622 0.000059753 16 8 -0.000195669 0.000113326 0.000278499 17 8 0.000123867 0.000213913 -0.000031280 18 1 0.000057914 -0.000149512 0.000110769 19 1 -0.000005210 -0.000023762 -0.000015805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278499 RMS 0.000084876 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263963443 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 11.95563 # 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 -2.818105 -1.070476 0.065002 2 6 0 -1.586490 -1.391406 0.636346 3 6 0 -0.535916 -0.459209 0.623489 4 6 0 -0.728424 0.800454 0.024894 5 6 0 -1.968858 1.109483 -0.553887 6 6 0 -3.010739 0.181479 -0.530528 7 1 0 0.889410 -1.879287 1.422969 8 1 0 -3.628974 -1.797435 0.077070 9 1 0 -1.437114 -2.370443 1.087823 10 6 0 0.788389 -0.802346 1.202165 11 6 0 0.357440 1.836147 0.001438 12 1 0 -2.120593 2.078104 -1.029144 13 1 0 -3.970095 0.428322 -0.981395 14 1 0 0.329406 2.459727 0.920878 15 16 0 2.085186 -0.290680 0.007387 16 8 0 1.701053 1.335786 -0.042976 17 8 0 1.807685 -0.979835 -1.247979 18 1 0 0.287157 2.493699 -0.890888 19 1 0 0.961551 -0.270910 2.156555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395100 0.000000 3 C 2.427743 1.404586 0.000000 4 C 2.805129 2.431953 1.407879 0.000000 5 C 2.420014 2.795944 2.429060 1.403269 0.000000 6 C 1.399698 2.421580 2.804814 2.429112 1.395440 7 H 4.030374 2.643271 2.165028 3.428267 4.583711 8 H 1.089094 2.156245 3.414152 3.894219 3.406504 9 H 2.154811 1.088420 2.163464 3.418573 3.884308 10 C 3.791019 2.511412 1.485393 2.501130 3.786980 11 C 4.305413 3.820873 2.540412 1.500771 2.499618 12 H 3.405471 3.885437 3.417653 2.163682 1.089549 13 H 2.160653 3.407355 3.893192 3.414605 2.156779 14 H 4.806421 4.310782 3.058989 2.162170 3.046327 15 S 4.965246 3.884378 2.697807 3.017828 4.325594 16 O 5.120990 4.325158 2.944522 2.488684 3.712208 17 O 4.809373 3.903908 3.043996 3.349848 4.371417 18 H 4.822833 4.575700 3.419130 2.176497 2.668187 19 H 4.393142 3.171602 2.151315 2.923665 4.223657 6 7 8 9 10 6 C 0.000000 7 H 4.824321 0.000000 8 H 2.160438 4.715288 0.000000 9 H 3.407002 2.401306 2.480768 0.000000 10 C 4.289931 1.103976 4.665741 2.724860 0.000000 11 C 3.790191 4.013502 5.394455 4.700644 2.930718 12 H 2.153639 5.543818 4.303339 4.973757 4.662392 13 H 1.088383 5.892437 2.488113 4.304734 5.378257 14 H 4.295761 4.403720 5.874029 5.145775 3.306192 15 S 5.145944 2.440784 5.909890 4.230763 1.836022 16 O 4.875563 3.625528 6.183905 4.986274 2.637221 17 O 5.008053 2.964154 5.655218 4.233023 2.659637 18 H 4.043802 4.983939 5.889555 5.527049 3.936497 19 H 4.817070 1.769246 5.265687 3.362115 1.106015 11 12 13 14 15 11 C 0.000000 12 H 2.694678 0.000000 13 H 4.655695 2.478854 0.000000 14 H 1.111309 3.154475 5.121617 0.000000 15 S 2.740171 4.937014 6.177466 3.388505 0.000000 16 O 1.434444 4.016035 5.819454 2.018334 1.671970 17 O 3.404997 4.982996 5.952875 4.326643 1.458727 18 H 1.110657 2.447262 4.732670 1.812577 3.434031 19 H 3.073951 5.016588 5.887002 3.063150 2.425257 16 17 18 19 16 O 0.000000 17 O 2.612566 0.000000 18 H 2.014651 3.808537 0.000000 19 H 2.822459 3.579018 4.169506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722764 0.7880952 0.6593288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5149096517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000321 -0.000240 -0.000570 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772102749067E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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=7.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-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 -0.000058861 0.000034276 0.000098688 2 6 -0.000042247 0.000026436 0.000033205 3 6 -0.000020332 -0.000042950 -0.000045358 4 6 0.000026790 -0.000000230 -0.000070237 5 6 -0.000027679 -0.000038080 -0.000017843 6 6 -0.000034122 0.000034297 0.000063987 7 1 -0.000001994 0.000006407 -0.000018000 8 1 0.000002603 0.000013853 0.000014299 9 1 -0.000003314 0.000005339 0.000004417 10 6 -0.000014257 -0.000083480 -0.000065757 11 6 0.000134631 0.000024784 -0.000184406 12 1 -0.000001877 -0.000005750 -0.000002706 13 1 0.000001018 0.000004975 0.000011001 14 1 0.000021291 -0.000099708 -0.000211598 15 16 0.000073810 -0.000019874 0.000052072 16 8 -0.000217809 0.000118267 0.000248360 17 8 0.000108677 0.000197890 -0.000022359 18 1 0.000058533 -0.000154188 0.000128073 19 1 -0.000004862 -0.000022264 -0.000015836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248360 RMS 0.000082168 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 = 0.000000165 at pt 27 Maximum DWI gradient std dev = 0.302327385 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 12.22151 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001392 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 -2.556945 -1.162358 -0.211528 2 6 0 -1.470535 -1.393525 0.560550 3 6 0 -0.531318 -0.326299 0.904125 4 6 0 -0.805512 1.011687 0.374918 5 6 0 -1.979311 1.183535 -0.479239 6 6 0 -2.819968 0.159158 -0.748185 7 1 0 0.860036 -1.617486 1.903783 8 1 0 -3.261578 -1.956718 -0.457949 9 1 0 -1.257367 -2.385486 0.958003 10 6 0 0.625322 -0.611636 1.579809 11 6 0 0.071531 2.039715 0.557001 12 1 0 -2.152833 2.181666 -0.882560 13 1 0 -3.702508 0.287529 -1.371197 14 1 0 0.847979 2.050552 1.314106 15 16 0 2.028355 -0.271126 -0.276356 16 8 0 1.741356 1.136348 -0.436406 17 8 0 1.776935 -1.375177 -1.140339 18 1 0 -0.005342 2.972138 0.011509 19 1 0 1.205383 0.139897 2.102465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352712 0.000000 3 C 2.459033 1.462581 0.000000 4 C 2.852702 2.502351 1.464734 0.000000 5 C 2.430749 2.825111 2.507982 1.461820 0.000000 6 C 1.450374 2.438151 2.864212 2.458902 1.352177 7 H 4.044433 2.699258 2.145308 3.467568 4.646117 8 H 1.090063 2.135968 3.459455 3.941745 3.392027 9 H 2.133718 1.089677 2.184102 3.476341 3.914688 10 C 3.693103 2.458222 1.369592 2.476737 3.774444 11 C 4.213407 3.763658 2.466160 1.363525 2.452099 12 H 3.434543 3.915366 3.480150 2.182974 1.090433 13 H 2.181586 3.396953 3.950990 3.459177 2.137247 14 H 4.923805 4.219600 2.778483 2.166875 3.458522 15 S 4.671560 3.768610 2.819309 3.178140 4.268323 16 O 4.879551 4.208376 3.016854 2.675879 3.721212 17 O 4.437398 3.665982 3.256995 3.829120 4.592760 18 H 4.863587 4.637591 3.457326 2.148420 2.708595 19 H 4.604948 3.448104 2.160900 2.790723 4.230443 6 7 8 9 10 6 C 0.000000 7 H 4.871532 0.000000 8 H 2.180869 4.762410 0.000000 9 H 3.439188 2.442891 2.491109 0.000000 10 C 4.228913 1.082490 4.590174 2.660396 0.000000 11 C 3.687922 3.976265 5.302001 4.637799 2.895252 12 H 2.133931 5.592374 4.305326 5.004839 4.645852 13 H 1.087888 5.930547 2.462739 4.306843 5.314795 14 H 4.613486 3.715154 6.007233 4.923183 2.684664 15 S 4.890194 2.816143 5.554960 4.097576 2.351551 16 O 4.675231 3.719787 5.881910 4.831153 2.892421 17 O 4.862046 3.188432 5.117661 3.825017 3.050969 18 H 4.051186 5.039269 5.925967 5.582791 3.962415 19 H 4.932548 1.801981 5.559249 3.708435 1.083717 11 12 13 14 15 11 C 0.000000 12 H 2.653353 0.000000 13 H 4.586009 2.495599 0.000000 14 H 1.084526 3.721211 5.570102 0.000000 15 S 3.140641 4.885285 5.861191 3.051728 0.000000 16 O 2.142718 4.056655 5.588380 2.167529 1.445327 17 O 4.177422 5.306662 5.730810 4.315424 1.424292 18 H 1.082997 2.456812 4.773682 1.809485 3.838952 19 H 2.698775 4.935262 6.014609 2.097582 2.550492 16 17 18 19 16 O 0.000000 17 O 2.608553 0.000000 18 H 2.573267 4.837605 0.000000 19 H 2.779576 3.624624 3.722840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487351 0.8074689 0.6868839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7053355520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= 0.012962 0.005889 0.008308 Rot= 0.999984 -0.005556 -0.000724 0.000337 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553110952052E-02 A.U. after 18 cycles NFock= 17 Conv=0.83D-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=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-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=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-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 -0.000054836 -0.000005542 -0.000117824 2 6 0.000070857 -0.000030153 0.000019342 3 6 -0.000371420 0.000124788 0.000056422 4 6 -0.000512204 -0.000048717 0.000181312 5 6 -0.000102968 0.000095675 0.000058759 6 6 -0.000068912 -0.000159261 -0.000077951 7 1 -0.000088590 0.000014853 0.000128928 8 1 0.000004378 -0.000004870 -0.000012737 9 1 0.000001266 -0.000007639 -0.000008904 10 6 -0.000594706 0.000100998 0.001215508 11 6 -0.000800105 0.000855388 0.000949200 12 1 -0.000020081 -0.000000885 -0.000010159 13 1 0.000004604 -0.000016433 -0.000018816 14 1 -0.000154386 0.000058562 -0.000098387 15 16 0.001140015 -0.000622775 -0.001521944 16 8 0.001648574 -0.000032025 -0.000831284 17 8 0.000205768 -0.000367893 -0.000119897 18 1 -0.000230870 0.000103147 0.000212883 19 1 -0.000076385 -0.000057215 -0.000004451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648574 RMS 0.000467136 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 = 0.000005694 at pt 16 Maximum DWI gradient std dev = 0.109501331 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 0.26581 # 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 -2.556593 -1.163616 -0.212234 2 6 0 -1.471183 -1.394292 0.559804 3 6 0 -0.532366 -0.325966 0.907264 4 6 0 -0.808218 1.015216 0.377595 5 6 0 -1.982431 1.183896 -0.479293 6 6 0 -2.820416 0.158876 -0.749352 7 1 0 0.850224 -1.615168 1.918984 8 1 0 -3.260884 -1.957816 -0.459935 9 1 0 -1.257103 -2.386296 0.956823 10 6 0 0.614031 -0.610328 1.593685 11 6 0 0.055754 2.048172 0.568547 12 1 0 -2.156241 2.181836 -0.883081 13 1 0 -3.702214 0.285289 -1.373928 14 1 0 0.848021 2.052103 1.308479 15 16 0 2.033500 -0.272408 -0.283621 16 8 0 1.757525 1.132534 -0.443699 17 8 0 1.778884 -1.378604 -1.141552 18 1 0 -0.030543 2.986183 0.034512 19 1 0 1.204741 0.142495 2.101652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351802 0.000000 3 C 2.460167 1.464044 0.000000 4 C 2.855174 2.505683 1.468132 0.000000 5 C 2.431417 2.826331 2.510958 1.463382 0.000000 6 C 1.451579 2.438575 2.866115 2.460135 1.351227 7 H 4.043809 2.699090 2.144103 3.470624 4.648702 8 H 1.090017 2.135522 3.460776 3.944102 3.391927 9 H 2.133147 1.089737 2.184642 3.479553 3.915967 10 C 3.690572 2.455937 1.366112 2.478721 3.775989 11 C 4.213022 3.765922 2.469240 1.360114 2.449315 12 H 3.435457 3.916620 3.483012 2.183454 1.090477 13 H 2.182042 3.396736 3.952899 3.460613 2.136708 14 H 4.923901 4.221002 2.778786 2.164442 3.458522 15 S 4.676355 3.775287 2.829266 3.189129 4.276308 16 O 4.892595 4.220950 3.032478 2.696540 3.740478 17 O 4.439168 3.668487 3.263062 3.838135 4.599183 18 H 4.864425 4.641113 3.461770 2.146438 2.705938 19 H 4.605173 3.449576 2.159528 2.790344 4.231295 6 7 8 9 10 6 C 0.000000 7 H 4.872458 0.000000 8 H 2.181320 4.762129 0.000000 9 H 3.439896 2.441561 2.491172 0.000000 10 C 4.228111 1.082271 4.587815 2.657216 0.000000 11 C 3.684922 3.984334 5.301491 4.640998 2.903481 12 H 2.133396 5.595323 4.305346 5.006149 4.648113 13 H 1.087954 5.931248 2.462047 4.306778 5.314022 14 H 4.612635 3.717741 6.007481 4.924895 2.687867 15 S 4.895244 2.838065 5.558973 4.103083 2.377679 16 O 4.690307 3.735684 5.893637 4.840620 2.914803 17 O 4.865309 3.207063 5.118531 3.825682 3.070611 18 H 4.048641 5.049694 5.926441 5.587364 3.972579 19 H 4.932583 1.802340 5.560111 3.710269 1.083379 11 12 13 14 15 11 C 0.000000 12 H 2.649153 0.000000 13 H 4.582935 2.495568 0.000000 14 H 1.084067 3.720935 5.569702 0.000000 15 S 3.165874 4.892504 5.864999 3.056713 0.000000 16 O 2.181526 4.075740 5.602848 2.177827 1.440711 17 O 4.199572 5.313073 5.732799 4.317280 1.422865 18 H 1.082823 2.451028 4.770713 1.807588 3.870387 19 H 2.702255 4.935964 6.014837 2.098326 2.559006 16 17 18 19 16 O 0.000000 17 O 2.606389 0.000000 18 H 2.619521 4.869139 0.000000 19 H 2.786495 3.627913 3.726332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396017 0.8038347 0.6845534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3115527079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000396 0.000186 0.000271 Rot= 1.000000 -0.000031 0.000032 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584611803623E-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=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-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=3.17D-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 -0.000009077 -0.000095930 -0.000142061 2 6 -0.000000660 -0.000062241 -0.000034826 3 6 -0.000343623 0.000139193 0.000271039 4 6 -0.000530841 0.000217328 0.000314065 5 6 -0.000308217 0.000087616 0.000050158 6 6 -0.000084181 -0.000129832 -0.000137195 7 1 -0.000124844 0.000025095 0.000190313 8 1 0.000008969 -0.000010995 -0.000022851 9 1 0.000003618 -0.000008971 -0.000014333 10 6 -0.001190717 0.000185287 0.001773406 11 6 -0.001663385 0.001152976 0.001441949 12 1 -0.000036182 0.000000418 -0.000007378 13 1 0.000005570 -0.000024799 -0.000028495 14 1 -0.000111151 0.000058927 -0.000098639 15 16 0.001761937 -0.000638835 -0.002432358 16 8 0.002643278 -0.000397591 -0.001223087 17 8 0.000328460 -0.000588442 -0.000201121 18 1 -0.000286595 0.000112921 0.000297736 19 1 -0.000062359 -0.000022125 0.000003679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643278 RMS 0.000730631 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 = 0.000001800 at pt 14 Maximum DWI gradient std dev = 0.040899778 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 0.53162 # 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 -2.556250 -1.164861 -0.213118 2 6 0 -1.471818 -1.394897 0.559135 3 6 0 -0.533786 -0.325374 0.910404 4 6 0 -0.811277 1.018560 0.380369 5 6 0 -1.985701 1.184269 -0.479118 6 6 0 -2.820962 0.158442 -0.750551 7 1 0 0.839591 -1.612411 1.935143 8 1 0 -3.259915 -1.959104 -0.462260 9 1 0 -1.256698 -2.386972 0.955560 10 6 0 0.602863 -0.608668 1.607503 11 6 0 0.040412 2.056324 0.580037 12 1 0 -2.159913 2.181998 -0.883352 13 1 0 -3.701896 0.282961 -1.376831 14 1 0 0.846924 2.054353 1.303900 15 16 0 2.038827 -0.273846 -0.291051 16 8 0 1.773753 1.129120 -0.450827 17 8 0 1.780896 -1.382284 -1.142857 18 1 0 -0.055813 2.999864 0.057952 19 1 0 1.203170 0.145178 2.101897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351030 0.000000 3 C 2.461179 1.465324 0.000000 4 C 2.857356 2.508595 1.471087 0.000000 5 C 2.432015 2.827391 2.513533 1.464735 0.000000 6 C 1.452598 2.438920 2.867756 2.461223 1.350429 7 H 4.043150 2.698763 2.143063 3.473428 4.651059 8 H 1.089971 2.135150 3.461945 3.946180 3.391858 9 H 2.132650 1.089790 2.185138 3.482369 3.917079 10 C 3.688360 2.453881 1.363148 2.480630 3.777469 11 C 4.212812 3.768050 2.472110 1.357275 2.446921 12 H 3.436243 3.917706 3.485507 2.183894 1.090513 13 H 2.182413 3.396531 3.954547 3.461869 2.136251 14 H 4.924051 4.222389 2.779262 2.162269 3.458318 15 S 4.681315 3.782089 2.839804 3.200658 4.284658 16 O 4.905893 4.233724 3.048481 2.717626 3.759965 17 O 4.441004 3.671115 3.269662 3.847548 4.605974 18 H 4.865244 4.644371 3.465882 2.144818 2.703571 19 H 4.605294 3.450725 2.158260 2.790063 4.232050 6 7 8 9 10 6 C 0.000000 7 H 4.873246 0.000000 8 H 2.181695 4.761689 0.000000 9 H 3.440475 2.440073 2.491217 0.000000 10 C 4.227464 1.082076 4.585700 2.654310 0.000000 11 C 3.682375 3.991819 5.301151 4.643963 2.911051 12 H 2.132932 5.598078 4.305351 5.007283 4.650280 13 H 1.088015 5.931839 2.461431 4.306691 5.313398 14 H 4.611793 3.720710 6.007769 4.926656 2.691361 15 S 4.900567 2.861094 5.562919 4.108506 2.403873 16 O 4.705683 3.752533 5.905512 4.850202 2.937281 17 O 4.868761 3.226933 5.119151 3.826190 3.090424 18 H 4.046406 5.059514 5.926909 5.591586 3.982018 19 H 4.932573 1.802531 5.560758 3.711715 1.083087 11 12 13 14 15 11 C 0.000000 12 H 2.645511 0.000000 13 H 4.580286 2.495511 0.000000 14 H 1.083717 3.720407 5.569193 0.000000 15 S 3.190948 4.900143 5.868974 3.063497 0.000000 16 O 2.219653 4.095040 5.617490 2.189551 1.436700 17 O 4.221572 5.319908 5.734875 4.320810 1.421526 18 H 1.082636 2.445852 4.768027 1.805910 3.902115 19 H 2.705649 4.936666 6.014998 2.099681 2.569067 16 17 18 19 16 O 0.000000 17 O 2.605015 0.000000 18 H 2.665680 4.900883 0.000000 19 H 2.794657 3.632538 3.729877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304763 0.8001108 0.6821608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9117138003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000424 0.000194 0.000306 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627088110559E-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=1.41D-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=2.95D-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=1.78D-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=2.03D-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 0.000008710 -0.000140967 -0.000188563 2 6 -0.000032367 -0.000057220 -0.000051409 3 6 -0.000399981 0.000183406 0.000371295 4 6 -0.000631930 0.000320263 0.000414532 5 6 -0.000443609 0.000090891 0.000094722 6 6 -0.000110624 -0.000149260 -0.000176632 7 1 -0.000152739 0.000039979 0.000229384 8 1 0.000014748 -0.000016826 -0.000032572 9 1 0.000006040 -0.000007861 -0.000017195 10 6 -0.001487769 0.000302248 0.002081435 11 6 -0.002027056 0.001285639 0.001701669 12 1 -0.000049331 0.000001089 -0.000001896 13 1 0.000006820 -0.000031035 -0.000037329 14 1 -0.000110683 0.000065140 -0.000082212 15 16 0.002186048 -0.000768591 -0.002997980 16 8 0.003217154 -0.000469277 -0.001404096 17 8 0.000410055 -0.000770398 -0.000267604 18 1 -0.000332646 0.000126474 0.000345909 19 1 -0.000070840 -0.000003696 0.000018542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217154 RMS 0.000885892 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 = 0.000001232 at pt 14 Maximum DWI gradient std dev = 0.022728435 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.79746 # 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 -2.555896 -1.166139 -0.214256 2 6 0 -1.472459 -1.395324 0.558539 3 6 0 -0.535654 -0.324470 0.913556 4 6 0 -0.814827 1.021765 0.383341 5 6 0 -1.989276 1.184674 -0.478572 6 6 0 -2.821644 0.157820 -0.751807 7 1 0 0.828368 -1.608965 1.952023 8 1 0 -3.258585 -1.960664 -0.465054 9 1 0 -1.256155 -2.387469 0.954267 10 6 0 0.591840 -0.606433 1.621152 11 6 0 0.025609 2.064070 0.591392 12 1 0 -2.164107 2.182204 -0.883106 13 1 0 -3.701551 0.280490 -1.379987 14 1 0 0.844601 2.057160 1.300598 15 16 0 2.044369 -0.275495 -0.298677 16 8 0 1.790154 1.126138 -0.457659 17 8 0 1.782996 -1.386281 -1.144286 18 1 0 -0.080995 3.013010 0.081577 19 1 0 1.200530 0.148284 2.103173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350398 0.000000 3 C 2.462061 1.466413 0.000000 4 C 2.859260 2.511074 1.473572 0.000000 5 C 2.432538 2.828266 2.515662 1.465866 0.000000 6 C 1.453427 2.439173 2.869109 2.462169 1.349786 7 H 4.042537 2.698378 2.142171 3.475859 4.653099 8 H 1.089928 2.134854 3.462954 3.947988 3.391826 9 H 2.132234 1.089835 2.185576 3.484767 3.917997 10 C 3.686494 2.452106 1.360675 2.482321 3.778765 11 C 4.212776 3.769972 2.474658 1.354997 2.444979 12 H 3.436896 3.918599 3.487588 2.184276 1.090541 13 H 2.182702 3.396334 3.955910 3.462945 2.135880 14 H 4.924207 4.223631 2.779760 2.160348 3.457966 15 S 4.686450 3.789052 2.851039 3.212948 4.293570 16 O 4.919546 4.246772 3.064943 2.739361 3.779941 17 O 4.442905 3.673919 3.276933 3.857592 4.613353 18 H 4.865998 4.647264 3.469536 2.143508 2.701502 19 H 4.605315 3.451592 2.157086 2.789705 4.232538 6 7 8 9 10 6 C 0.000000 7 H 4.873891 0.000000 8 H 2.182000 4.761212 0.000000 9 H 3.440921 2.438610 2.491257 0.000000 10 C 4.226924 1.081892 4.583882 2.651775 0.000000 11 C 3.680329 3.998365 5.300990 4.646589 2.917638 12 H 2.132539 5.600520 4.305346 5.008216 4.652209 13 H 1.088069 5.932326 2.460913 4.306589 5.312878 14 H 4.610987 3.723585 6.008042 4.928269 2.694693 15 S 4.906238 2.884867 5.566759 4.113850 2.430042 16 O 4.721530 3.769932 5.917615 4.859935 2.959597 17 O 4.872474 3.247774 5.119455 3.826584 3.110412 18 H 4.044476 5.068349 5.927337 5.595333 3.990409 19 H 4.932432 1.802575 5.561220 3.712860 1.082795 11 12 13 14 15 11 C 0.000000 12 H 2.642529 0.000000 13 H 4.578123 2.495424 0.000000 14 H 1.083405 3.719747 5.568625 0.000000 15 S 3.215770 4.908473 5.873155 3.072198 0.000000 16 O 2.256954 4.114907 5.632463 2.202803 1.433344 17 O 4.243337 5.327469 5.737067 4.326122 1.420288 18 H 1.082480 2.441354 4.765633 1.804547 3.933958 19 H 2.708534 4.937153 6.015005 2.101100 2.580802 16 17 18 19 16 O 0.000000 17 O 2.604565 0.000000 18 H 2.711505 4.932643 0.000000 19 H 2.803875 3.638702 3.733070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214132 0.7962767 0.6796846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5055942322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675152634926E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=6.48D-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=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-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=9.67D-08 Max=9.73D-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 0.000026248 -0.000170657 -0.000232982 2 6 -0.000053430 -0.000038292 -0.000055602 3 6 -0.000450789 0.000226214 0.000433267 4 6 -0.000711103 0.000375327 0.000482138 5 6 -0.000547052 0.000092081 0.000149455 6 6 -0.000134269 -0.000166321 -0.000199577 7 1 -0.000166856 0.000053424 0.000247476 8 1 0.000020954 -0.000021743 -0.000041174 9 1 0.000008271 -0.000005481 -0.000018251 10 6 -0.001619945 0.000413694 0.002181293 11 6 -0.002162271 0.001291759 0.001793064 12 1 -0.000060361 0.000002111 0.000006094 13 1 0.000007306 -0.000034780 -0.000042743 14 1 -0.000110184 0.000068587 -0.000058983 15 16 0.002420085 -0.000856857 -0.003288532 16 8 0.003498371 -0.000482210 -0.001436452 17 8 0.000458589 -0.000883065 -0.000314029 18 1 -0.000345186 0.000122700 0.000362278 19 1 -0.000078377 0.000013510 0.000033259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498371 RMS 0.000958475 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 = 0.000000844 at pt 33 Maximum DWI gradient std dev = 0.015953107 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 1.06331 # 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 -2.555493 -1.167464 -0.215660 2 6 0 -1.473108 -1.395581 0.558013 3 6 0 -0.537944 -0.323268 0.916771 4 6 0 -0.818862 1.024881 0.386525 5 6 0 -1.993199 1.185121 -0.477654 6 6 0 -2.822466 0.157037 -0.753110 7 1 0 0.816799 -1.604839 1.969311 8 1 0 -3.256856 -1.962502 -0.468357 9 1 0 -1.255483 -2.387783 0.952980 10 6 0 0.580970 -0.603619 1.634554 11 6 0 0.011281 2.071402 0.602580 12 1 0 -2.168895 2.182489 -0.882269 13 1 0 -3.701222 0.277883 -1.383336 14 1 0 0.841182 2.060359 1.298518 15 16 0 2.050103 -0.277331 -0.306459 16 8 0 1.806752 1.123453 -0.464182 17 8 0 1.785188 -1.390528 -1.145843 18 1 0 -0.105714 3.025440 0.105001 19 1 0 1.196951 0.151891 2.105311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349876 0.000000 3 C 2.462838 1.467343 0.000000 4 C 2.860925 2.513182 1.475663 0.000000 5 C 2.432997 2.828979 2.517425 1.466816 0.000000 6 C 1.454108 2.439351 2.870233 2.462996 1.349265 7 H 4.041998 2.698004 2.141400 3.477934 4.654848 8 H 1.089886 2.134617 3.463835 3.949569 3.391821 9 H 2.131882 1.089873 2.185954 3.486801 3.918748 10 C 3.684917 2.450588 1.358594 2.483771 3.779863 11 C 4.212849 3.771653 2.476854 1.353153 2.443428 12 H 3.437443 3.919326 3.489322 2.184602 1.090562 13 H 2.182932 3.396146 3.957045 3.463873 2.135576 14 H 4.924325 4.224666 2.780178 2.158632 3.457534 15 S 4.691705 3.796157 2.862933 3.225979 4.303065 16 O 4.933482 4.260035 3.081823 2.761751 3.800476 17 O 4.444830 3.676907 3.284868 3.868259 4.621326 18 H 4.866691 4.649775 3.472698 2.142445 2.699788 19 H 4.605262 3.452248 2.155983 2.789236 4.232769 6 7 8 9 10 6 C 0.000000 7 H 4.874427 0.000000 8 H 2.182253 4.760758 0.000000 9 H 3.441262 2.437270 2.491296 0.000000 10 C 4.226454 1.081720 4.582325 2.649593 0.000000 11 C 3.678697 4.003944 5.300944 4.648850 2.923227 12 H 2.132204 5.602654 4.305338 5.008977 4.653876 13 H 1.088118 5.932740 2.460482 4.306482 5.312427 14 H 4.610220 3.726155 6.008259 4.929641 2.697667 15 S 4.912240 2.909028 5.570442 4.119113 2.456083 16 O 4.737838 3.787542 5.929862 4.869744 2.981613 17 O 4.876441 3.269234 5.119409 3.826912 3.130491 18 H 4.042874 5.076038 5.927731 5.598572 3.997641 19 H 4.932171 1.802529 5.561548 3.713791 1.082516 11 12 13 14 15 11 C 0.000000 12 H 2.640130 0.000000 13 H 4.576380 2.495320 0.000000 14 H 1.083138 3.719047 5.568034 0.000000 15 S 3.240324 4.917542 5.877557 3.082570 0.000000 16 O 2.293537 4.135472 5.647798 2.217483 1.430487 17 O 4.264820 5.335794 5.739399 4.332974 1.419138 18 H 1.082340 2.437619 4.763601 1.803462 3.965494 19 H 2.710819 4.937397 6.014868 2.102317 2.593981 16 17 18 19 16 O 0.000000 17 O 2.604846 0.000000 18 H 2.756638 4.963959 0.000000 19 H 2.813910 3.646242 3.735701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124831 0.7923447 0.6771328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0959041132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725159942556E-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=8.55D-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 0.000044285 -0.000188848 -0.000272989 2 6 -0.000065773 -0.000014300 -0.000051689 3 6 -0.000494949 0.000264137 0.000468400 4 6 -0.000771536 0.000397517 0.000524695 5 6 -0.000623949 0.000093509 0.000205037 6 6 -0.000154914 -0.000179491 -0.000209309 7 1 -0.000170008 0.000064352 0.000249696 8 1 0.000027124 -0.000025610 -0.000048551 9 1 0.000010088 -0.000002657 -0.000017984 10 6 -0.001638830 0.000509298 0.002146387 11 6 -0.002151690 0.001224727 0.001775956 12 1 -0.000069553 0.000003407 0.000015090 13 1 0.000006941 -0.000036670 -0.000045205 14 1 -0.000110669 0.000069366 -0.000035099 15 16 0.002517750 -0.000914779 -0.003378107 16 8 0.003583154 -0.000466164 -0.001380403 17 8 0.000482787 -0.000937147 -0.000346240 18 1 -0.000335672 0.000111464 0.000355044 19 1 -0.000084584 0.000027889 0.000045273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583154 RMS 0.000975364 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= -0.0002822775 Current lowest Hessian eigenvalue = 0.0000093245 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012483504 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 1.32917 # 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 -2.555008 -1.168850 -0.217342 2 6 0 -1.473769 -1.395679 0.557556 3 6 0 -0.540644 -0.321773 0.920091 4 6 0 -0.823386 1.027950 0.389932 5 6 0 -1.997513 1.185622 -0.476359 6 6 0 -2.823439 0.156113 -0.754449 7 1 0 0.805107 -1.600053 1.986721 8 1 0 -3.254683 -1.964625 -0.472215 9 1 0 -1.254691 -2.387916 0.951723 10 6 0 0.570267 -0.600231 1.647641 11 6 0 -0.002622 2.078329 0.613562 12 1 0 -2.174353 2.182886 -0.880773 13 1 0 -3.700954 0.275143 -1.386822 14 1 0 0.836765 2.063830 1.297603 15 16 0 2.056016 -0.279349 -0.314350 16 8 0 1.823571 1.120964 -0.470391 17 8 0 1.787473 -1.394961 -1.147540 18 1 0 -0.129687 3.037054 0.127888 19 1 0 1.192532 0.156055 2.108171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349442 0.000000 3 C 2.463524 1.468137 0.000000 4 C 2.862381 2.514970 1.477417 0.000000 5 C 2.433399 2.829558 2.518884 1.467615 0.000000 6 C 1.454671 2.439472 2.871168 2.463720 1.348842 7 H 4.041559 2.697695 2.140736 3.479674 4.656332 8 H 1.089846 2.134428 3.464605 3.950951 3.391836 9 H 2.131585 1.089907 2.186278 3.488520 3.919359 10 C 3.683589 2.449307 1.356832 2.484970 3.780759 11 C 4.212985 3.773081 2.478692 1.351651 2.442221 12 H 3.437903 3.919915 3.490763 2.184875 1.090577 13 H 2.183116 3.395969 3.957993 3.464674 2.135328 14 H 4.924368 4.225451 2.780445 2.157085 3.457069 15 S 4.697038 3.803393 2.875463 3.239754 4.313176 16 O 4.947650 4.273478 3.099103 2.784814 3.821636 17 O 4.446744 3.680089 3.293472 3.879549 4.629904 18 H 4.867339 4.651912 3.475368 2.141584 2.698460 19 H 4.605153 3.452745 2.154937 2.788633 4.232752 6 7 8 9 10 6 C 0.000000 7 H 4.874882 0.000000 8 H 2.182467 4.760376 0.000000 9 H 3.441522 2.436128 2.491334 0.000000 10 C 4.226030 1.081559 4.581005 2.647752 0.000000 11 C 3.677414 4.008552 5.300971 4.650738 2.927833 12 H 2.131919 5.604492 4.305332 5.009595 4.655272 13 H 1.088162 5.933106 2.460127 4.306376 5.312021 14 H 4.609489 3.728261 6.008383 4.930706 2.700143 15 S 4.918576 2.933251 5.573922 4.124291 2.481900 16 O 4.754611 3.805076 5.942183 4.879584 3.003222 17 O 4.880661 3.291003 5.118977 3.827222 3.150591 18 H 4.041613 5.082505 5.928113 5.601306 4.003677 19 H 4.931796 1.802433 5.561780 3.714574 1.082253 11 12 13 14 15 11 C 0.000000 12 H 2.638254 0.000000 13 H 4.575005 2.495211 0.000000 14 H 1.082909 3.718377 5.567444 0.000000 15 S 3.264607 4.927420 5.882207 3.094423 0.000000 16 O 2.329482 4.156861 5.663536 2.233514 1.428025 17 O 4.285984 5.344925 5.741893 4.341175 1.418065 18 H 1.082210 2.434678 4.761979 1.802617 3.996424 19 H 2.712450 4.937382 6.014596 2.103139 2.608407 16 17 18 19 16 O 0.000000 17 O 2.605707 0.000000 18 H 2.800814 4.994494 0.000000 19 H 2.824577 3.655032 3.737638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037364 0.7883237 0.6745089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6844471291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774741513658E-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=7.12D-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=6.79D-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=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-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 0.000063164 -0.000198966 -0.000306105 2 6 -0.000072103 0.000009169 -0.000043726 3 6 -0.000528417 0.000293843 0.000485966 4 6 -0.000812614 0.000400457 0.000547779 5 6 -0.000679512 0.000095174 0.000255059 6 6 -0.000171867 -0.000186722 -0.000208443 7 1 -0.000164707 0.000072108 0.000240179 8 1 0.000032907 -0.000028340 -0.000054567 9 1 0.000011434 0.000000124 -0.000016849 10 6 -0.001585722 0.000582568 0.002027536 11 6 -0.002057012 0.001120675 0.001689468 12 1 -0.000077011 0.000004804 0.000024049 13 1 0.000005840 -0.000037149 -0.000045183 14 1 -0.000110056 0.000067715 -0.000013350 15 16 0.002519133 -0.000945993 -0.003322748 16 8 0.003538653 -0.000443437 -0.001276026 17 8 0.000488767 -0.000942933 -0.000368632 18 1 -0.000312526 0.000097375 0.000331845 19 1 -0.000088351 0.000039529 0.000053748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538653 RMS 0.000955695 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010576785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 1.59504 # 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 -2.554410 -1.170307 -0.219310 2 6 0 -1.474441 -1.395629 0.557167 3 6 0 -0.543745 -0.319995 0.923547 4 6 0 -0.828403 1.031007 0.393568 5 6 0 -2.002254 1.186188 -0.474682 6 6 0 -2.824570 0.155066 -0.755808 7 1 0 0.793496 -1.594651 2.003985 8 1 0 -3.252030 -1.967036 -0.476665 9 1 0 -1.253782 -2.387873 0.950513 10 6 0 0.559748 -0.596291 1.660355 11 6 0 -0.016145 2.084874 0.624290 12 1 0 -2.180548 2.183419 -0.878564 13 1 0 -3.700789 0.272278 -1.390383 14 1 0 0.831449 2.067492 1.297758 15 16 0 2.062098 -0.281548 -0.322297 16 8 0 1.840628 1.118583 -0.476288 17 8 0 1.789847 -1.399514 -1.149398 18 1 0 -0.152723 3.047817 0.149948 19 1 0 1.187369 0.160803 2.111628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349081 0.000000 3 C 2.464128 1.468815 0.000000 4 C 2.863652 2.516484 1.478889 0.000000 5 C 2.433754 2.830031 2.520095 1.468286 0.000000 6 C 1.455139 2.439550 2.871947 2.464350 1.348499 7 H 4.041236 2.697486 2.140166 3.481103 4.657582 8 H 1.089808 2.134277 3.465277 3.952155 3.391868 9 H 2.131334 1.089936 2.186550 3.489968 3.919860 10 C 3.682475 2.448243 1.355332 2.485923 3.781464 11 C 4.213153 3.774259 2.480184 1.350419 2.441312 12 H 3.438295 3.920395 3.491963 2.185102 1.090587 13 H 2.183265 3.395805 3.958785 3.465364 2.135125 14 H 4.924315 4.225968 2.780519 2.155684 3.456604 15 S 4.702409 3.810740 2.888603 3.254268 4.323936 16 O 4.961998 4.287071 3.116774 2.808567 3.843477 17 O 4.448614 3.683470 3.302744 3.891454 4.639087 18 H 4.867959 4.653705 3.477572 2.140892 2.697515 19 H 4.605001 3.453123 2.153940 2.787888 4.232505 6 7 8 9 10 6 C 0.000000 7 H 4.875282 0.000000 8 H 2.182650 4.760103 0.000000 9 H 3.441721 2.435232 2.491372 0.000000 10 C 4.225636 1.081407 4.579896 2.646231 0.000000 11 C 3.676423 4.012228 5.301040 4.652272 2.931507 12 H 2.131678 5.606054 4.305331 5.010103 4.656407 13 H 1.088202 5.933444 2.459836 4.306279 5.311647 14 H 4.608794 3.729810 6.008394 4.931435 2.702043 15 S 4.925250 2.957225 5.577155 4.129372 2.507395 16 O 4.771852 3.822288 5.954512 4.889415 3.024350 17 O 4.885128 3.312797 5.118122 3.827552 3.170650 18 H 4.040689 5.087759 5.928499 5.603567 4.008550 19 H 4.931316 1.802315 5.561944 3.715260 1.082010 11 12 13 14 15 11 C 0.000000 12 H 2.636840 0.000000 13 H 4.573949 2.495105 0.000000 14 H 1.082717 3.717787 5.566873 0.000000 15 S 3.288628 4.938171 5.887138 3.107582 0.000000 16 O 2.364867 4.179181 5.679710 2.250802 1.425878 17 O 4.306801 5.354885 5.744566 4.350544 1.417063 18 H 1.082087 2.432508 4.760778 1.801971 4.026551 19 H 2.713423 4.937113 6.014199 2.103455 2.623893 16 17 18 19 16 O 0.000000 17 O 2.607004 0.000000 18 H 2.843864 5.024006 0.000000 19 H 2.835736 3.664950 3.738834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952113 0.7842223 0.6718146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2725784814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822418316449E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=7.03D-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= 36 RMS=7.88D-08 Max=6.43D-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 0.000081890 -0.000203070 -0.000330925 2 6 -0.000074066 0.000029449 -0.000034538 3 6 -0.000549925 0.000314345 0.000490731 4 6 -0.000835408 0.000392104 0.000555437 5 6 -0.000717300 0.000096693 0.000296624 6 6 -0.000185088 -0.000187954 -0.000199192 7 1 -0.000153601 0.000076527 0.000222855 8 1 0.000038040 -0.000029930 -0.000059102 9 1 0.000012378 0.000002599 -0.000015288 10 6 -0.001489150 0.000631261 0.001861211 11 6 -0.001917719 0.001003472 0.001561170 12 1 -0.000082773 0.000006075 0.000032241 13 1 0.000004214 -0.000036578 -0.000043255 14 1 -0.000107869 0.000064468 0.000004578 15 16 0.002455766 -0.000956585 -0.003166051 16 8 0.003411604 -0.000422662 -0.001149864 17 8 0.000481076 -0.000911932 -0.000384787 18 1 -0.000282502 0.000083359 0.000299329 19 1 -0.000089568 0.000048360 0.000058825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411604 RMS 0.000913001 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009189961 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 1.86090 # 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 -2.553678 -1.171840 -0.221567 2 6 0 -1.475119 -1.395444 0.556841 3 6 0 -0.547231 -0.317947 0.927158 4 6 0 -0.833910 1.034079 0.397433 5 6 0 -2.007452 1.186829 -0.472618 6 6 0 -2.825873 0.153912 -0.757163 7 1 0 0.782140 -1.588696 2.020866 8 1 0 -3.248868 -1.969731 -0.481728 9 1 0 -1.252755 -2.387666 0.949353 10 6 0 0.549437 -0.591839 1.672646 11 6 0 -0.029333 2.091078 0.634711 12 1 0 -2.187533 2.184106 -0.875607 13 1 0 -3.700769 0.269295 -1.393956 14 1 0 0.825330 2.071300 1.298858 15 16 0 2.068342 -0.283930 -0.330238 16 8 0 1.857933 1.116237 -0.481886 17 8 0 1.792302 -1.404122 -1.151444 18 1 0 -0.174727 3.057748 0.170956 19 1 0 1.181550 0.166128 2.115577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348780 0.000000 3 C 2.464656 1.469391 0.000000 4 C 2.864759 2.517766 1.480124 0.000000 5 C 2.434072 2.830423 2.521105 1.468851 0.000000 6 C 1.455532 2.439600 2.872595 2.464895 1.348219 7 H 4.041034 2.697393 2.139679 3.482255 4.658629 8 H 1.089773 2.134155 3.465861 3.953205 3.391912 9 H 2.131123 1.089961 2.186777 3.491187 3.920278 10 C 3.681543 2.447371 1.354049 2.486650 3.781997 11 C 4.213331 3.775208 2.481359 1.349404 2.440656 12 H 3.438634 3.920793 3.492967 2.185289 1.090592 13 H 2.183388 3.395656 3.959447 3.465956 2.134960 14 H 4.924159 4.226224 2.780393 2.154407 3.456165 15 S 4.707787 3.818178 2.902314 3.269514 4.335378 16 O 4.976482 4.300782 3.134821 2.833014 3.866041 17 O 4.450411 3.687051 3.312669 3.903951 4.648866 18 H 4.868561 4.655195 3.479356 2.140338 2.696925 19 H 4.604816 3.453412 2.152987 2.787012 4.232059 6 7 8 9 10 6 C 0.000000 7 H 4.875642 0.000000 8 H 2.182808 4.759957 0.000000 9 H 3.441877 2.434603 2.491411 0.000000 10 C 4.225262 1.081264 4.578977 2.645003 0.000000 11 C 3.675672 4.015053 5.301133 4.653483 2.934336 12 H 2.131477 5.607365 4.305338 5.010527 4.657303 13 H 1.088237 5.933769 2.459596 4.306194 5.311294 14 H 4.608133 3.730782 6.008287 4.931832 2.703358 15 S 4.932273 2.980675 5.580107 4.134337 2.532475 16 O 4.789560 3.838979 5.966793 4.899200 3.044946 17 O 4.889833 3.334373 5.116818 3.827934 3.190611 18 H 4.040079 5.091876 5.928903 5.605406 4.012353 19 H 4.930743 1.802195 5.562059 3.715883 1.081790 11 12 13 14 15 11 C 0.000000 12 H 2.635819 0.000000 13 H 4.573164 2.495009 0.000000 14 H 1.082558 3.717307 5.566331 0.000000 15 S 3.312405 4.949858 5.892385 3.121881 0.000000 16 O 2.399766 4.202517 5.696345 2.269243 1.423986 17 O 4.327254 5.365682 5.747431 4.360914 1.416124 18 H 1.081970 2.431035 4.759978 1.801488 4.055782 19 H 2.713786 4.936612 6.013693 2.103236 2.640259 16 17 18 19 16 O 0.000000 17 O 2.608606 0.000000 18 H 2.885719 5.052349 0.000000 19 H 2.847282 3.675885 3.739319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869364 0.7800498 0.6690505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8613042585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000502 0.000229 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867329753743E-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=7.41D-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=5.91D-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=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.84D-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=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099021 -0.000202382 -0.000346746 2 6 -0.000072591 0.000045600 -0.000026205 3 6 -0.000559294 0.000325969 0.000484992 4 6 -0.000841631 0.000377215 0.000550655 5 6 -0.000740004 0.000097513 0.000328766 6 6 -0.000194914 -0.000184036 -0.000183487 7 1 -0.000139063 0.000077827 0.000201064 8 1 0.000042317 -0.000030431 -0.000062042 9 1 0.000013042 0.000004655 -0.000013663 10 6 -0.001369076 0.000656140 0.001672931 11 6 -0.001759340 0.000887937 0.001410684 12 1 -0.000086885 0.000007021 0.000039227 13 1 0.000002253 -0.000035258 -0.000039964 14 1 -0.000104148 0.000060483 0.000017994 15 16 0.002351253 -0.000952087 -0.002942510 16 8 0.003234703 -0.000406555 -0.001018526 17 8 0.000463349 -0.000854956 -0.000396937 18 1 -0.000250473 0.000070885 0.000262709 19 1 -0.000088519 0.000054462 0.000061057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234703 RMS 0.000856846 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008115797 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 2.12676 # 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 -2.552795 -1.173448 -0.224104 2 6 0 -1.475793 -1.395135 0.556567 3 6 0 -0.551079 -0.315641 0.930927 4 6 0 -0.839893 1.037191 0.401518 5 6 0 -2.013129 1.187550 -0.470167 6 6 0 -2.827360 0.152669 -0.758489 7 1 0 0.771176 -1.582268 2.037164 8 1 0 -3.245186 -1.972699 -0.487401 9 1 0 -1.251601 -2.387303 0.948234 10 6 0 0.539353 -0.586926 1.684471 11 6 0 -0.042231 2.096993 0.644769 12 1 0 -2.195348 2.184955 -0.871882 13 1 0 -3.700936 0.266204 -1.397476 14 1 0 0.818506 2.075247 1.300747 15 16 0 2.074744 -0.286504 -0.338106 16 8 0 1.875490 1.113862 -0.487197 17 8 0 1.794827 -1.408720 -1.153706 18 1 0 -0.195690 3.066908 0.190748 19 1 0 1.175162 0.171999 2.119932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348527 0.000000 3 C 2.465116 1.469881 0.000000 4 C 2.865722 2.518853 1.481162 0.000000 5 C 2.434357 2.830755 2.521950 1.469328 0.000000 6 C 1.455863 2.439631 2.873133 2.465364 1.347991 7 H 4.040946 2.697416 2.139267 3.483166 4.659501 8 H 1.089740 2.134057 3.466368 3.954118 3.391966 9 H 2.130945 1.089983 2.186965 3.492214 3.920632 10 C 3.680767 2.446668 1.352948 2.487176 3.782380 11 C 4.213509 3.775955 2.482260 1.348561 2.440206 12 H 3.438931 3.921131 3.493811 2.185444 1.090594 13 H 2.183490 3.395526 3.960000 3.466463 2.134824 14 H 4.923907 4.226247 2.780085 2.153244 3.455763 15 S 4.713150 3.825679 2.916546 3.285472 4.347526 16 O 4.991063 4.314581 3.153219 2.858146 3.889355 17 O 4.452115 3.690823 3.323220 3.917008 4.659224 18 H 4.869154 4.656427 3.480775 2.139900 2.696642 19 H 4.604606 3.453633 2.152077 2.786028 4.231448 6 7 8 9 10 6 C 0.000000 7 H 4.875976 0.000000 8 H 2.182946 4.759940 0.000000 9 H 3.442002 2.434229 2.491451 0.000000 10 C 4.224904 1.081129 4.578224 2.644034 0.000000 11 C 3.675115 4.017133 5.301238 4.654415 2.936434 12 H 2.131310 5.608456 4.305353 5.010890 4.657989 13 H 1.088270 5.934087 2.459396 4.306124 5.310959 14 H 4.607504 3.731215 6.008072 4.931932 2.704133 15 S 4.939657 3.003365 5.582759 4.139154 2.557048 16 O 4.807732 3.855000 5.978978 4.908901 3.064977 17 O 4.894766 3.355537 5.115052 3.828380 3.210421 18 H 4.039743 5.094989 5.929329 5.606884 4.015221 19 H 4.930097 1.802085 5.562139 3.716460 1.081594 11 12 13 14 15 11 C 0.000000 12 H 2.635125 0.000000 13 H 4.572601 2.494924 0.000000 14 H 1.082427 3.716944 5.565825 0.000000 15 S 3.335968 4.962531 5.897986 3.137170 0.000000 16 O 2.434245 4.226931 5.713463 2.288716 1.422306 17 O 4.347334 5.377305 5.750496 4.372135 1.415247 18 H 1.081859 2.430156 4.759532 1.801134 4.084107 19 H 2.713624 4.935918 6.013100 2.102527 2.657333 16 17 18 19 16 O 0.000000 17 O 2.610394 0.000000 18 H 2.926395 5.079464 0.000000 19 H 2.859140 3.687731 3.739182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789347 0.7758156 0.6662167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4513976575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909039530069E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-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=6.81D-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 0.000113196 -0.000197779 -0.000353406 2 6 -0.000068191 0.000057616 -0.000020254 3 6 -0.000557005 0.000329675 0.000470042 4 6 -0.000833373 0.000358710 0.000535705 5 6 -0.000749915 0.000097134 0.000351488 6 6 -0.000201963 -0.000176109 -0.000162976 7 1 -0.000123029 0.000076519 0.000177427 8 1 0.000045584 -0.000029942 -0.000063328 9 1 0.000013560 0.000006272 -0.000012262 10 6 -0.001239288 0.000660122 0.001479982 11 6 -0.001597957 0.000782268 0.001252067 12 1 -0.000089426 0.000007507 0.000044784 13 1 0.000000109 -0.000033429 -0.000035772 14 1 -0.000099237 0.000056423 0.000026922 15 16 0.002222724 -0.000936840 -0.002679471 16 8 0.003030858 -0.000394982 -0.000891620 17 8 0.000438608 -0.000781653 -0.000406219 18 1 -0.000219583 0.000060446 0.000225789 19 1 -0.000085674 0.000058041 0.000061101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030858 RMS 0.000793952 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007260615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 2.39263 # 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 -2.551759 -1.175126 -0.226901 2 6 0 -1.476450 -1.394713 0.556326 3 6 0 -0.555256 -0.313092 0.934835 4 6 0 -0.846333 1.040359 0.405804 5 6 0 -2.019299 1.188354 -0.467329 6 6 0 -2.829046 0.151351 -0.759753 7 1 0 0.760705 -1.575454 2.052722 8 1 0 -3.240991 -1.975919 -0.493654 9 1 0 -1.250299 -2.386798 0.947129 10 6 0 0.529518 -0.581611 1.695797 11 6 0 -0.054889 2.102680 0.654413 12 1 0 -2.204020 2.185963 -0.867387 13 1 0 -3.701334 0.263018 -1.400876 14 1 0 0.811070 2.079351 1.303251 15 16 0 2.081299 -0.289278 -0.345830 16 8 0 1.893300 1.111404 -0.492234 17 8 0 1.797409 -1.413246 -1.156212 18 1 0 -0.215676 3.075383 0.209230 19 1 0 1.168286 0.178364 2.124617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465513 1.470296 0.000000 4 C 2.866560 2.519777 1.482036 0.000000 5 C 2.434617 2.831041 2.522663 1.469732 0.000000 6 C 1.456146 2.439650 2.873579 2.465767 1.347805 7 H 4.040960 2.697541 2.138920 3.483875 4.660226 8 H 1.089710 2.133978 3.466806 3.954913 3.392027 9 H 2.130796 1.090002 2.187119 3.493082 3.920939 10 C 3.680122 2.446107 1.351999 2.487536 3.782639 11 C 4.213679 3.776535 2.482934 1.347857 2.439919 12 H 3.439196 3.921423 3.494525 2.185575 1.090593 13 H 2.183575 3.395412 3.960462 3.466898 2.134713 14 H 4.923576 4.226082 2.779634 2.152186 3.455404 15 S 4.718484 3.833204 2.931227 3.302108 4.360397 16 O 5.005713 4.328431 3.171930 2.883940 3.913434 17 O 4.453715 3.694765 3.334344 3.930578 4.670133 18 H 4.869735 4.657444 3.481893 2.139554 2.696602 19 H 4.604379 3.453800 2.151210 2.784968 4.230716 6 7 8 9 10 6 C 0.000000 7 H 4.876287 0.000000 8 H 2.183068 4.760039 0.000000 9 H 3.442105 2.434081 2.491492 0.000000 10 C 4.224560 1.081002 4.577612 2.643285 0.000000 11 C 3.674711 4.018598 5.301347 4.655116 2.937930 12 H 2.131171 5.609357 4.305375 5.011207 4.658499 13 H 1.088299 5.934400 2.459229 4.306068 5.310640 14 H 4.606909 3.731199 6.007769 4.931790 2.704456 15 S 4.947421 3.025106 5.585103 4.143775 2.581031 16 O 4.826367 3.870242 5.991035 4.918474 3.084425 17 O 4.899921 3.376141 5.112833 3.828886 3.230034 18 H 4.039628 5.097260 5.929775 5.608062 4.017312 19 H 4.929399 1.801990 5.562194 3.716999 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.634687 0.000000 13 H 4.572213 2.494851 0.000000 14 H 1.082322 3.716692 5.565354 0.000000 15 S 3.359352 4.976224 5.903982 3.153309 0.000000 16 O 2.468373 4.252463 5.731083 2.309093 1.420805 17 O 4.367048 5.389727 5.753772 4.384069 1.414432 18 H 1.081753 2.429750 4.759375 1.800880 4.111585 19 H 2.713052 4.935078 6.012443 2.101428 2.674956 16 17 18 19 16 O 0.000000 17 O 2.612263 0.000000 18 H 2.965981 5.105363 0.000000 19 H 2.871257 3.700386 3.738553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712246 0.7715296 0.6633130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0434802337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947396443297E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-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=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123386 -0.000189956 -0.000351292 2 6 -0.000061145 0.000065919 -0.000017646 3 6 -0.000544115 0.000326758 0.000446925 4 6 -0.000813001 0.000338395 0.000512511 5 6 -0.000749058 0.000095251 0.000365247 6 6 -0.000207007 -0.000165330 -0.000139030 7 1 -0.000106929 0.000073265 0.000153850 8 1 0.000047755 -0.000028604 -0.000062990 9 1 0.000014081 0.000007479 -0.000011283 10 6 -0.001109074 0.000647363 0.001293496 11 6 -0.001443190 0.000689947 0.001095253 12 1 -0.000090509 0.000007466 0.000048841 13 1 -0.000002128 -0.000031282 -0.000031033 14 1 -0.000093564 0.000052677 0.000031901 15 16 0.002082137 -0.000914041 -0.002398550 16 8 0.002816028 -0.000386746 -0.000773983 17 8 0.000409456 -0.000699994 -0.000412840 18 1 -0.000191564 0.000051974 0.000191061 19 1 -0.000081558 0.000059459 0.000059563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816028 RMS 0.000728984 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 = 0.006587281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 2.65849 # 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 -2.550574 -1.176866 -0.229927 2 6 0 -1.477067 -1.394188 0.556089 3 6 0 -0.559716 -0.310319 0.938847 4 6 0 -0.853200 1.043593 0.410259 5 6 0 -2.025967 1.189238 -0.464115 6 6 0 -2.830952 0.149973 -0.760916 7 1 0 0.750793 -1.568338 2.067427 8 1 0 -3.236311 -1.979365 -0.500422 9 1 0 -1.248817 -2.386166 0.945990 10 6 0 0.519949 -0.575954 1.706600 11 6 0 -0.067355 2.108202 0.663598 12 1 0 -2.213556 2.187122 -0.862139 13 1 0 -3.702010 0.259750 -1.404082 14 1 0 0.803106 2.083649 1.306196 15 16 0 2.088002 -0.292260 -0.353345 16 8 0 1.911357 1.108821 -0.497008 17 8 0 1.800035 -1.417647 -1.158989 18 1 0 -0.234798 3.083274 0.226367 19 1 0 1.160996 0.185162 2.129571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.465857 1.470649 0.000000 4 C 2.867290 2.520566 1.482774 0.000000 5 C 2.434853 2.831290 2.523265 1.470076 0.000000 6 C 1.456387 2.439660 2.873949 2.466113 1.347652 7 H 4.041052 2.697745 2.138629 3.484420 4.660829 8 H 1.089682 2.133914 3.467185 3.955608 3.392093 9 H 2.130670 1.090018 2.187247 3.493818 3.921208 10 C 3.679584 2.445660 1.351178 2.487764 3.782802 11 C 4.213838 3.776981 2.483430 1.347266 2.439753 12 H 3.439431 3.921680 3.495133 2.185686 1.090589 13 H 2.183647 3.395314 3.960847 3.467270 2.134621 14 H 4.923190 4.225778 2.779085 2.151225 3.455087 15 S 4.723785 3.840708 2.946269 3.319377 4.373997 16 O 5.020411 4.342290 3.190900 2.910354 3.938282 17 O 4.455213 3.698843 3.345970 3.944603 4.681558 18 H 4.870299 4.658285 3.482769 2.139284 2.696743 19 H 4.604140 3.453921 2.150389 2.783869 4.229907 6 7 8 9 10 6 C 0.000000 7 H 4.876578 0.000000 8 H 2.183175 4.760230 0.000000 9 H 3.442191 2.434112 2.491531 0.000000 10 C 4.224233 1.080884 4.577117 2.642712 0.000000 11 C 3.674422 4.019583 5.301455 4.655635 2.938957 12 H 2.131056 5.610098 4.305401 5.011488 4.658869 13 H 1.088327 5.934706 2.459087 4.306027 5.310337 14 H 4.606347 3.730847 6.007399 4.931468 2.704439 15 S 4.955583 3.045758 5.587152 4.148141 2.604351 16 O 4.845465 3.884639 6.002948 4.927867 3.103284 17 O 4.905297 3.396082 5.110187 3.829420 3.249410 18 H 4.039678 5.098862 5.930229 5.608999 4.018792 19 H 4.928672 1.801913 5.562226 3.717498 1.081270 11 12 13 14 15 11 C 0.000000 12 H 2.634442 0.000000 13 H 4.571958 2.494787 0.000000 14 H 1.082237 3.716536 5.564916 0.000000 15 S 3.382596 4.990953 5.910415 3.170170 0.000000 16 O 2.502213 4.279131 5.749226 2.330248 1.419461 17 O 4.386408 5.402906 5.757276 4.396599 1.413677 18 H 1.081654 2.429695 4.759434 1.800702 4.138321 19 H 2.712195 4.934144 6.011747 2.100068 2.692981 16 17 18 19 16 O 0.000000 17 O 2.614125 0.000000 18 H 3.004617 5.130112 0.000000 19 H 2.883593 3.713758 3.737577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638232 0.7672017 0.6603398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6380952403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000504 0.000239 0.000367 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982434432433E-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=5.11D-06 Max=5.85D-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 0.000129026 -0.000179549 -0.000341318 2 6 -0.000051663 0.000071050 -0.000018785 3 6 -0.000522215 0.000318584 0.000416883 4 6 -0.000783037 0.000317351 0.000482802 5 6 -0.000739259 0.000091821 0.000370775 6 6 -0.000210841 -0.000152780 -0.000112792 7 1 -0.000091698 0.000068758 0.000131592 8 1 0.000048799 -0.000026595 -0.000061162 9 1 0.000014697 0.000008332 -0.000010846 10 6 -0.000984408 0.000622492 0.001120038 11 6 -0.001300153 0.000611423 0.000946967 12 1 -0.000090277 0.000006904 0.000051434 13 1 -0.000004421 -0.000028971 -0.000025998 14 1 -0.000087539 0.000049387 0.000033754 15 16 0.001937570 -0.000885823 -0.002116289 16 8 0.002601110 -0.000380382 -0.000667396 17 8 0.000378070 -0.000616324 -0.000416552 18 1 -0.000167133 0.000045149 0.000159935 19 1 -0.000076628 0.000059173 0.000056958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601110 RMS 0.000665076 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 = 0.006085173 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 2.92436 # 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 -2.549256 -1.178655 -0.233138 2 6 0 -1.477616 -1.393571 0.555818 3 6 0 -0.564408 -0.307340 0.942914 4 6 0 -0.860455 1.046900 0.414841 5 6 0 -2.033130 1.190196 -0.460542 6 6 0 -2.833104 0.148550 -0.761938 7 1 0 0.741475 -1.560995 2.081209 8 1 0 -3.231196 -1.983001 -0.507617 9 1 0 -1.247110 -2.385422 0.944752 10 6 0 0.510658 -0.570012 1.716862 11 6 0 -0.079678 2.113617 0.672295 12 1 0 -2.223947 2.188412 -0.856179 13 1 0 -3.703018 0.256416 -1.407014 14 1 0 0.794689 2.088180 1.309419 15 16 0 2.094847 -0.295457 -0.360592 16 8 0 1.929657 1.106079 -0.501525 17 8 0 1.802690 -1.421880 -1.162054 18 1 0 -0.253198 3.090685 0.242174 19 1 0 1.153360 0.192335 2.134742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347981 0.000000 3 C 2.466154 1.470949 0.000000 4 C 2.867930 2.521242 1.483399 0.000000 5 C 2.435068 2.831508 2.523777 1.470372 0.000000 6 C 1.456595 2.439665 2.874254 2.466411 1.347525 7 H 4.041201 2.698002 2.138386 3.484836 4.661329 8 H 1.089657 2.133861 3.467512 3.956215 3.392162 9 H 2.130563 1.090033 2.187353 3.494445 3.921445 10 C 3.679134 2.445303 1.350466 2.487894 3.782893 11 C 4.213986 3.777323 2.483794 1.346767 2.439672 12 H 3.439643 3.921906 3.495652 2.185783 1.090584 13 H 2.183707 3.395229 3.961169 3.467590 2.134545 14 H 4.922769 4.225384 2.778486 2.150357 3.454807 15 S 4.729057 3.848136 2.961571 3.337219 4.388319 16 O 5.035147 4.356115 3.210065 2.937338 3.963892 17 O 4.456622 3.703012 3.358012 3.959017 4.693461 18 H 4.870838 4.658983 3.483456 2.139073 2.697003 19 H 4.603893 3.454002 2.149617 2.782767 4.229059 6 7 8 9 10 6 C 0.000000 7 H 4.876848 0.000000 8 H 2.183270 4.760486 0.000000 9 H 3.442264 2.434273 2.491569 0.000000 10 C 4.223923 1.080775 4.576715 2.642275 0.000000 11 C 3.674216 4.020212 5.301560 4.656016 2.939639 12 H 2.130960 5.610707 4.305430 5.011738 4.659131 13 H 1.088352 5.934999 2.458968 4.305996 5.310052 14 H 4.605818 3.730277 6.006986 4.931028 2.704194 15 S 4.964163 3.065223 5.588931 4.152174 2.626946 16 O 4.865035 3.898150 6.014720 4.937018 3.121550 17 O 4.910899 3.415301 5.107167 3.829925 3.268514 18 H 4.039841 5.099956 5.930679 5.609744 4.019811 19 H 4.927937 1.801855 5.562236 3.717951 1.081139 11 12 13 14 15 11 C 0.000000 12 H 2.634334 0.000000 13 H 4.571796 2.494730 0.000000 14 H 1.082169 3.716453 5.564506 0.000000 15 S 3.405737 5.006715 5.917331 3.187644 0.000000 16 O 2.535826 4.306931 5.767918 2.352061 1.418257 17 O 4.405438 5.416786 5.761034 4.409622 1.412985 18 H 1.081562 2.429882 4.759639 1.800582 4.164445 19 H 2.711173 4.933167 6.011036 2.098579 2.711278 16 17 18 19 16 O 0.000000 17 O 2.615912 0.000000 18 H 3.042468 5.153812 0.000000 19 H 2.896113 3.727759 3.736396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567467 0.7628419 0.6572976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2357549708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000504 0.000243 0.000353 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101430141108E-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=1.98D-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=6.57D-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 0.000130013 -0.000167204 -0.000324808 2 6 -0.000040049 0.000073560 -0.000023533 3 6 -0.000493258 0.000306464 0.000381474 4 6 -0.000745974 0.000296282 0.000448270 5 6 -0.000722189 0.000087004 0.000368998 6 6 -0.000214137 -0.000139368 -0.000085243 7 1 -0.000077868 0.000063620 0.000111371 8 1 0.000048764 -0.000024113 -0.000058092 9 1 0.000015469 0.000008897 -0.000010986 10 6 -0.000868759 0.000589926 0.000962916 11 6 -0.001170968 0.000545345 0.000811356 12 1 -0.000088894 0.000005887 0.000052668 13 1 -0.000006749 -0.000026615 -0.000020861 14 1 -0.000081483 0.000046534 0.000033368 15 16 0.001794238 -0.000853606 -0.001844834 16 8 0.002393242 -0.000374647 -0.000571855 17 8 0.000346238 -0.000535218 -0.000416878 18 1 -0.000146325 0.000039602 0.000132995 19 1 -0.000071313 0.000057648 0.000053673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393242 RMS 0.000604226 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 = 0.005752719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 3.19022 # 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 -2.547832 -1.180477 -0.236485 2 6 0 -1.478066 -1.392872 0.555466 3 6 0 -0.569272 -0.304175 0.946973 4 6 0 -0.868058 1.050281 0.419500 5 6 0 -2.040777 1.191218 -0.456636 6 6 0 -2.835530 0.147096 -0.762770 7 1 0 0.732767 -1.553487 2.094033 8 1 0 -3.225711 -1.986790 -0.515128 9 1 0 -1.245123 -2.384586 0.943335 10 6 0 0.501656 -0.563832 1.726574 11 6 0 -0.091903 2.118977 0.680485 12 1 0 -2.235166 2.189807 -0.849564 13 1 0 -3.704420 0.253033 -1.409584 14 1 0 0.785878 2.092979 1.312782 15 16 0 2.101823 -0.298872 -0.367520 16 8 0 1.948194 1.103154 -0.505779 17 8 0 1.805364 -1.425911 -1.165417 18 1 0 -0.271025 3.097712 0.256711 19 1 0 1.145435 0.199828 2.140082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466410 1.471205 0.000000 4 C 2.868490 2.521823 1.483931 0.000000 5 C 2.435263 2.831699 2.524212 1.470629 0.000000 6 C 1.456775 2.439663 2.874508 2.466668 1.347420 7 H 4.041384 2.698289 2.138184 3.485155 4.661745 8 H 1.089635 2.133817 3.467795 3.956749 3.392230 9 H 2.130471 1.090047 2.187441 3.494981 3.921653 10 C 3.678754 2.445015 1.349846 2.487955 3.782932 11 C 4.214121 3.777586 2.484061 1.346343 2.439650 12 H 3.439831 3.922104 3.496097 2.185870 1.090578 13 H 2.183760 3.395156 3.961439 3.467867 2.134481 14 H 4.922332 4.224940 2.777875 2.149575 3.454561 15 S 4.734310 3.855430 2.977024 3.355564 4.403345 16 O 5.049924 4.369856 3.229350 2.964829 3.990246 17 O 4.457967 3.707215 3.370368 3.973749 4.705798 18 H 4.871344 4.659565 3.483999 2.138907 2.697333 19 H 4.603643 3.454049 2.148894 2.781694 4.228208 6 7 8 9 10 6 C 0.000000 7 H 4.877094 0.000000 8 H 2.183355 4.760779 0.000000 9 H 3.442325 2.434518 2.491603 0.000000 10 C 4.223632 1.080673 4.576385 2.641940 0.000000 11 C 3.674070 4.020595 5.301657 4.656295 2.940081 12 H 2.130878 5.611207 4.305461 5.011960 4.659314 13 H 1.088375 5.935274 2.458866 4.305973 5.309786 14 H 4.605319 3.729596 6.006547 4.930522 2.703822 15 S 4.973184 3.083443 5.590481 4.155790 2.648768 16 O 4.885090 3.910758 6.026370 4.945860 3.139222 17 O 4.916744 3.433767 5.103840 3.830322 3.287317 18 H 4.040070 5.100686 5.931110 5.610340 4.020502 19 H 4.927211 1.801812 5.562225 3.718355 1.081025 11 12 13 14 15 11 C 0.000000 12 H 2.634320 0.000000 13 H 4.571697 2.494679 0.000000 14 H 1.082115 3.716425 5.564121 0.000000 15 S 3.428810 5.023481 5.924774 3.205632 0.000000 16 O 2.569263 4.335839 5.787194 2.374426 1.417178 17 O 4.424161 5.431304 5.765084 4.423054 1.412354 18 H 1.081476 2.430223 4.759931 1.800504 4.190089 19 H 2.710085 4.932186 6.010328 2.097076 2.729734 16 17 18 19 16 O 0.000000 17 O 2.617573 0.000000 18 H 3.079705 5.176582 0.000000 19 H 2.908780 3.742307 3.735127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500114 0.7584600 0.6541875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8369739551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000505 0.000248 0.000337 Rot= 1.000000 -0.000024 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104320940165E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=5.98D-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 0.000126713 -0.000153567 -0.000303382 2 6 -0.000026829 0.000073957 -0.000031294 3 6 -0.000459304 0.000291607 0.000342477 4 6 -0.000704158 0.000275626 0.000410559 5 6 -0.000699376 0.000081135 0.000361074 6 6 -0.000217320 -0.000125851 -0.000057306 7 1 -0.000065649 0.000058343 0.000093483 8 1 0.000047746 -0.000021356 -0.000054081 9 1 0.000016398 0.000009246 -0.000011654 10 6 -0.000763836 0.000553363 0.000823197 11 6 -0.001055835 0.000489630 0.000690460 12 1 -0.000086544 0.000004521 0.000052728 13 1 -0.000009105 -0.000024306 -0.000015753 14 1 -0.000075601 0.000044006 0.000031533 15 16 0.001655396 -0.000818305 -0.001592383 16 8 0.002196749 -0.000368610 -0.000486502 17 8 0.000315312 -0.000459743 -0.000413416 18 1 -0.000128817 0.000035005 0.000110263 19 1 -0.000065941 0.000055300 0.000049997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196749 RMS 0.000547586 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 = 0.005581740 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 3.45609 # 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 -2.546333 -1.182315 -0.239912 2 6 0 -1.478380 -1.392102 0.554985 3 6 0 -0.574249 -0.300845 0.950958 4 6 0 -0.875963 1.053732 0.424183 5 6 0 -2.048890 1.192291 -0.452430 6 6 0 -2.838264 0.145624 -0.763365 7 1 0 0.724666 -1.545857 2.105893 8 1 0 -3.219934 -1.990692 -0.522836 9 1 0 -1.242793 -2.383677 0.941646 10 6 0 0.492948 -0.557454 1.735732 11 6 0 -0.104069 2.124321 0.688163 12 1 0 -2.247170 2.191280 -0.842368 13 1 0 -3.706280 0.249618 -1.411702 14 1 0 0.776723 2.098070 1.316173 15 16 0 2.108919 -0.302502 -0.374095 16 8 0 1.966960 1.100031 -0.509762 17 8 0 1.808049 -1.429717 -1.169078 18 1 0 -0.288417 3.104439 0.270063 19 1 0 1.137269 0.207600 2.145547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466632 1.471425 0.000000 4 C 2.868983 2.522325 1.484386 0.000000 5 C 2.435441 2.831865 2.524584 1.470853 0.000000 6 C 1.456932 2.439658 2.874717 2.466891 1.347332 7 H 4.041583 2.698587 2.138015 3.485402 4.662090 8 H 1.089614 2.133780 3.468040 3.957217 3.392298 9 H 2.130390 1.090059 2.187516 3.495442 3.921835 10 C 3.678429 2.444777 1.349306 2.487970 3.782936 11 C 4.214240 3.777791 2.484263 1.345982 2.439664 12 H 3.440000 3.922278 3.496480 2.185949 1.090571 13 H 2.183805 3.395091 3.961665 3.468107 2.134426 14 H 4.921893 4.224477 2.777283 2.148874 3.454343 15 S 4.739561 3.862529 2.992517 3.374335 4.419041 16 O 5.064754 4.383467 3.248676 2.992759 4.017319 17 O 4.459282 3.711391 3.382935 3.988724 4.718526 18 H 4.871808 4.660051 3.484433 2.138775 2.697697 19 H 4.603390 3.454064 2.148221 2.780672 4.227377 6 7 8 9 10 6 C 0.000000 7 H 4.877316 0.000000 8 H 2.183431 4.761089 0.000000 9 H 3.442376 2.434812 2.491633 0.000000 10 C 4.223360 1.080580 4.576111 2.641677 0.000000 11 C 3.673962 4.020817 5.301742 4.656500 2.940365 12 H 2.130808 5.611617 4.305492 5.012156 4.659440 13 H 1.088397 5.935528 2.458781 4.305956 5.309540 14 H 4.604851 3.728883 6.006097 4.929987 2.703399 15 S 4.982666 3.100391 5.591850 4.158898 2.669781 16 O 4.905648 3.922456 6.037931 4.954323 3.156296 17 O 4.922857 3.451470 5.100288 3.830514 3.305791 18 H 4.040331 5.101162 5.931512 5.610817 4.020966 19 H 4.926507 1.801784 5.562192 3.718708 1.080928 11 12 13 14 15 11 C 0.000000 12 H 2.634367 0.000000 13 H 4.571637 2.494633 0.000000 14 H 1.082072 3.716438 5.563757 0.000000 15 S 3.451837 5.041204 5.932791 3.224050 0.000000 16 O 2.602567 4.365815 5.807095 2.397245 1.416212 17 O 4.442604 5.446389 5.769477 4.436822 1.411784 18 H 1.081398 2.430653 4.760265 1.800457 4.215377 19 H 2.709005 4.931232 6.009639 2.095646 2.748254 16 17 18 19 16 O 0.000000 17 O 2.619079 0.000000 18 H 3.116489 5.198545 0.000000 19 H 2.921555 3.757325 3.733858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436338 0.7540651 0.6510114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4422829122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000507 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106940041241E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.000119769 -0.000139250 -0.000278744 2 6 -0.000012634 0.000072747 -0.000041173 3 6 -0.000422433 0.000274996 0.000301741 4 6 -0.000659646 0.000255662 0.000371300 5 6 -0.000672242 0.000074615 0.000348329 6 6 -0.000220554 -0.000112839 -0.000029844 7 1 -0.000055066 0.000053257 0.000077973 8 1 0.000045904 -0.000018510 -0.000049477 9 1 0.000017431 0.000009466 -0.000012743 10 6 -0.000670085 0.000515541 0.000700517 11 6 -0.000953821 0.000442161 0.000584682 12 1 -0.000083421 0.000002940 0.000051819 13 1 -0.000011436 -0.000022114 -0.000010815 14 1 -0.000070023 0.000041683 0.000028876 15 16 0.001523005 -0.000780624 -0.001363779 16 8 0.002013864 -0.000361750 -0.000410221 17 8 0.000286239 -0.000391539 -0.000405980 18 1 -0.000114117 0.000031100 0.000091415 19 1 -0.000060731 0.000052459 0.000046126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013864 RMS 0.000495694 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 = 0.005561769 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 3.72195 # 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 -2.544794 -1.184155 -0.243363 2 6 0 -1.478527 -1.391273 0.554324 3 6 0 -0.579282 -0.297371 0.954801 4 6 0 -0.884124 1.057247 0.428832 5 6 0 -2.057445 1.193404 -0.447962 6 6 0 -2.841338 0.144148 -0.763674 7 1 0 0.717162 -1.538134 2.116803 8 1 0 -3.213951 -1.994666 -0.530623 9 1 0 -1.240060 -2.382712 0.939594 10 6 0 0.484537 -0.550906 1.744333 11 6 0 -0.116207 2.129680 0.695335 12 1 0 -2.259906 2.192800 -0.834671 13 1 0 -3.708666 0.246189 -1.413276 14 1 0 0.767268 2.103464 1.319506 15 16 0 2.116120 -0.306343 -0.380291 16 8 0 1.985947 1.096702 -0.513453 17 8 0 1.810738 -1.433287 -1.173026 18 1 0 -0.305496 3.110936 0.282330 19 1 0 1.128905 0.215620 2.151095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466825 1.471614 0.000000 4 C 2.869418 2.522759 1.484777 0.000000 5 C 2.435602 2.832009 2.524900 1.471050 0.000000 6 C 1.457069 2.439649 2.874890 2.467085 1.347257 7 H 4.041787 2.698881 2.137875 3.485594 4.662377 8 H 1.089594 2.133749 3.468252 3.957628 3.392363 9 H 2.130319 1.090070 2.187581 3.495839 3.921994 10 C 3.678150 2.444578 1.348833 2.487957 3.782915 11 C 4.214344 3.777951 2.484419 1.345672 2.439702 12 H 3.440150 3.922427 3.496807 2.186023 1.090563 13 H 2.183845 3.395033 3.961855 3.468316 2.134380 14 H 4.921459 4.224013 2.776727 2.148247 3.454151 15 S 4.744831 3.869376 3.007947 3.393453 4.435366 16 O 5.079653 4.396902 3.267967 3.021053 4.045079 17 O 4.460606 3.715477 3.395608 4.003872 4.731604 18 H 4.872229 4.660458 3.484785 2.138670 2.698070 19 H 4.603136 3.454054 2.147599 2.779714 4.226581 6 7 8 9 10 6 C 0.000000 7 H 4.877514 0.000000 8 H 2.183501 4.761400 0.000000 9 H 3.442417 2.435128 2.491659 0.000000 10 C 4.223108 1.080494 4.575879 2.641468 0.000000 11 C 3.673879 4.020937 5.301813 4.656651 2.940549 12 H 2.130746 5.611952 4.305522 5.012327 4.659523 13 H 1.088418 5.935758 2.458709 4.305943 5.309313 14 H 4.604411 3.728194 6.005643 4.929450 2.702978 15 S 4.992626 3.116067 5.593093 4.161412 2.689964 16 O 4.926728 3.933246 6.049445 4.962337 3.172766 17 O 4.929268 3.468411 5.096600 3.830397 3.323912 18 H 4.040600 5.101468 5.931877 5.611201 4.021280 19 H 4.925831 1.801767 5.562137 3.719013 1.080846 11 12 13 14 15 11 C 0.000000 12 H 2.634454 0.000000 13 H 4.571602 2.494591 0.000000 14 H 1.082038 3.716483 5.563412 0.000000 15 S 3.474833 5.059821 5.941421 3.242820 0.000000 16 O 2.635766 4.396803 5.827664 2.420431 1.415349 17 O 4.460788 5.461972 5.774269 4.450860 1.411272 18 H 1.081326 2.431128 4.760611 1.800433 4.240412 19 H 2.707982 4.930323 6.008974 2.094343 2.766759 16 17 18 19 16 O 0.000000 17 O 2.620416 0.000000 18 H 3.152955 5.219816 0.000000 19 H 2.934390 3.772741 3.732646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376298 0.7496659 0.6477719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0522262590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109312383573E-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=2.00D-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=6.01D-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 0.000110049 -0.000124795 -0.000252530 2 6 0.000001753 0.000070398 -0.000052117 3 6 -0.000384467 0.000257485 0.000260977 4 6 -0.000614163 0.000236553 0.000331957 5 6 -0.000642082 0.000067853 0.000332189 6 6 -0.000223708 -0.000100781 -0.000003693 7 1 -0.000046011 0.000048546 0.000064696 8 1 0.000043422 -0.000015717 -0.000044600 9 1 0.000018488 0.000009634 -0.000014115 10 6 -0.000587179 0.000478243 0.000593719 11 6 -0.000863470 0.000401075 0.000493286 12 1 -0.000079725 0.000001270 0.000050189 13 1 -0.000013677 -0.000020093 -0.000006154 14 1 -0.000064787 0.000039463 0.000025820 15 16 0.001398218 -0.000741057 -0.001161077 16 8 0.001845322 -0.000353832 -0.000341954 17 8 0.000259562 -0.000331300 -0.000394743 18 1 -0.000101723 0.000027701 0.000075955 19 1 -0.000055821 0.000049354 0.000042195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845322 RMS 0.000448664 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 = 0.005672584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 3.98782 # 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 -2.543253 -1.185981 -0.246790 2 6 0 -1.478479 -1.390392 0.553438 3 6 0 -0.584318 -0.293772 0.958441 4 6 0 -0.892497 1.060818 0.433396 5 6 0 -2.066417 1.194543 -0.443266 6 6 0 -2.844783 0.142676 -0.763657 7 1 0 0.710239 -1.530339 2.126787 8 1 0 -3.207843 -1.998676 -0.538378 9 1 0 -1.236867 -2.381709 0.937095 10 6 0 0.476423 -0.544211 1.752379 11 6 0 -0.128335 2.135070 0.702008 12 1 0 -2.273317 2.194339 -0.826553 13 1 0 -3.711638 0.242760 -1.414227 14 1 0 0.757553 2.109155 1.322713 15 16 0 2.123412 -0.310385 -0.386098 16 8 0 2.005145 1.093167 -0.516830 17 8 0 1.813430 -1.436619 -1.177241 18 1 0 -0.322359 3.117258 0.293613 19 1 0 1.120377 0.223863 2.156683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466991 1.471777 0.000000 4 C 2.869800 2.523136 1.485113 0.000000 5 C 2.435748 2.832133 2.525169 1.471226 0.000000 6 C 1.457189 2.439636 2.875032 2.467253 1.347192 7 H 4.041987 2.699166 2.137758 3.485747 4.662614 8 H 1.089576 2.133722 3.468436 3.957988 3.392425 9 H 2.130257 1.090081 2.187638 3.496183 3.922133 10 C 3.677906 2.444407 1.348418 2.487927 3.782877 11 C 4.214431 3.778075 2.484543 1.345405 2.439755 12 H 3.440284 3.922556 3.497087 2.186094 1.090555 13 H 2.183880 3.394980 3.962013 3.468499 2.134340 14 H 4.921034 4.223559 2.776215 2.147688 3.453984 15 S 4.750141 3.875921 3.023221 3.412840 4.452274 16 O 5.094640 4.410121 3.287148 3.049640 4.073488 17 O 4.461978 3.719416 3.408290 4.019128 4.744992 18 H 4.872604 4.660798 3.485075 2.138585 2.698437 19 H 4.602883 3.454022 2.147025 2.778826 4.225826 6 7 8 9 10 6 C 0.000000 7 H 4.877686 0.000000 8 H 2.183564 4.761702 0.000000 9 H 3.442451 2.435451 2.491681 0.000000 10 C 4.222874 1.080416 4.575680 2.641297 0.000000 11 C 3.673812 4.020998 5.301866 4.656759 2.940674 12 H 2.130693 5.612223 4.305550 5.012474 4.659573 13 H 1.088437 5.935963 2.458649 4.305931 5.309103 14 H 4.603999 3.727558 6.005189 4.928922 2.702591 15 S 5.003076 3.130485 5.594264 4.163256 2.709305 16 O 4.948349 3.943130 6.060956 4.969839 3.188621 17 O 4.936008 3.484597 5.092861 3.829873 3.341655 18 H 4.040864 5.101661 5.932201 5.611509 4.021494 19 H 4.925187 1.801758 5.562061 3.719275 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634570 0.000000 13 H 4.571581 2.494553 0.000000 14 H 1.082009 3.716554 5.563087 0.000000 15 S 3.497798 5.079258 5.950699 3.261867 0.000000 16 O 2.668870 4.428741 5.848942 2.443898 1.414579 17 O 4.478727 5.477987 5.779520 4.465105 1.410815 18 H 1.081261 2.431622 4.760953 1.800425 4.265271 19 H 2.707041 4.929465 6.008338 2.093196 2.785182 16 17 18 19 16 O 0.000000 17 O 2.621586 0.000000 18 H 3.189207 5.240497 0.000000 19 H 2.947232 3.788480 3.731521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320141 0.7452705 0.6444721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6673506565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000041 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111462206868E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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 0.000098514 -0.000110655 -0.000226150 2 6 0.000015550 0.000067334 -0.000063116 3 6 -0.000346912 0.000239712 0.000221649 4 6 -0.000569063 0.000218426 0.000293780 5 6 -0.000610073 0.000061193 0.000314040 6 6 -0.000226480 -0.000089960 0.000020422 7 1 -0.000038324 0.000044284 0.000053420 8 1 0.000040499 -0.000013079 -0.000039726 9 1 0.000019456 0.000009827 -0.000015609 10 6 -0.000514330 0.000442456 0.000501252 11 6 -0.000783140 0.000364904 0.000414837 12 1 -0.000075654 -0.000000380 0.000048086 13 1 -0.000015738 -0.000018272 -0.000001862 14 1 -0.000059883 0.000037280 0.000022611 15 16 0.001281669 -0.000700134 -0.000984299 16 8 0.001690817 -0.000344842 -0.000280842 17 8 0.000235529 -0.000278902 -0.000380112 18 1 -0.000091167 0.000024680 0.000063327 19 1 -0.000051270 0.000046128 0.000038293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690817 RMS 0.000406328 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 = 0.005892696 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 4.25368 # 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 -2.541745 -1.187779 -0.250149 2 6 0 -1.478213 -1.389469 0.552292 3 6 0 -0.589314 -0.290068 0.961826 4 6 0 -0.901043 1.064434 0.437830 5 6 0 -2.075779 1.195697 -0.438376 6 6 0 -2.848625 0.141218 -0.763278 7 1 0 0.703879 -1.522484 2.135876 8 1 0 -3.201687 -2.002692 -0.546010 9 1 0 -1.233176 -2.380679 0.934078 10 6 0 0.468607 -0.537390 1.759872 11 6 0 -0.140464 2.140499 0.708193 12 1 0 -2.287345 2.195874 -0.818080 13 1 0 -3.715246 0.239342 -1.414487 14 1 0 0.747620 2.115128 1.325735 15 16 0 2.130778 -0.314612 -0.391514 16 8 0 2.024539 1.089429 -0.519865 17 8 0 1.816125 -1.439714 -1.181698 18 1 0 -0.339075 3.123444 0.304005 19 1 0 1.111717 0.232309 2.162270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467135 1.471918 0.000000 4 C 2.870136 2.523464 1.485403 0.000000 5 C 2.435880 2.832241 2.525398 1.471383 0.000000 6 C 1.457295 2.439621 2.875147 2.467400 1.347137 7 H 4.042179 2.699437 2.137660 3.485869 4.662808 8 H 1.089560 2.133699 3.468594 3.958303 3.392484 9 H 2.130201 1.090092 2.187688 3.496481 3.922253 10 C 3.677691 2.444259 1.348052 2.487886 3.782827 11 C 4.214500 3.778169 2.484644 1.345174 2.439819 12 H 3.440404 3.922665 3.497325 2.186161 1.090546 13 H 2.183911 3.394932 3.962145 3.468659 2.134306 14 H 4.920623 4.223121 2.775751 2.147190 3.453841 15 S 4.755510 3.882127 3.038262 3.432422 4.469715 16 O 5.109733 4.423091 3.306153 3.078447 4.102504 17 O 4.463438 3.723158 3.420894 4.034431 4.758659 18 H 4.872934 4.661081 3.485314 2.138514 2.698792 19 H 4.602630 3.453974 2.146497 2.778008 4.225116 6 7 8 9 10 6 C 0.000000 7 H 4.877835 0.000000 8 H 2.183623 4.761991 0.000000 9 H 3.442478 2.435774 2.491701 0.000000 10 C 4.222655 1.080344 4.575507 2.641158 0.000000 11 C 3.673757 4.021025 5.301901 4.656833 2.940763 12 H 2.130646 5.612439 4.305578 5.012601 4.659597 13 H 1.088456 5.936142 2.458600 4.305920 5.308908 14 H 4.603615 3.726992 6.004740 4.928410 2.702253 15 S 5.014024 3.143676 5.595415 4.164374 2.727803 16 O 4.970521 3.952112 6.072507 4.976776 3.203851 17 O 4.943107 3.500034 5.089153 3.828858 3.358992 18 H 4.041115 5.101780 5.932482 5.611754 4.021642 19 H 4.924574 1.801757 5.561966 3.719500 1.080717 11 12 13 14 15 11 C 0.000000 12 H 2.634706 0.000000 13 H 4.571569 2.494518 0.000000 14 H 1.081986 3.716649 5.562784 0.000000 15 S 3.520720 5.099442 5.960649 3.281114 0.000000 16 O 2.701872 4.461558 5.870957 2.467553 1.413892 17 O 4.496427 5.494377 5.785282 4.479489 1.410408 18 H 1.081201 2.432122 4.761280 1.800428 4.290007 19 H 2.706194 4.928661 6.007730 2.092215 2.803466 16 17 18 19 16 O 0.000000 17 O 2.622598 0.000000 18 H 3.225315 5.260667 0.000000 19 H 2.960024 3.804467 3.730497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5267991 0.7408861 0.6411160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2881886071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000517 0.000267 0.000277 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113412186612E-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=4.98D-06 Max=5.99D-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 0.000086083 -0.000097166 -0.000200691 2 6 0.000028057 0.000063908 -0.000073345 3 6 -0.000310926 0.000222166 0.000184866 4 6 -0.000525350 0.000201317 0.000257725 5 6 -0.000577247 0.000054877 0.000295118 6 6 -0.000228467 -0.000080489 0.000041930 7 1 -0.000031829 0.000040472 0.000043888 8 1 0.000037327 -0.000010656 -0.000035058 9 1 0.000020234 0.000010101 -0.000017084 10 6 -0.000450534 0.000408618 0.000421464 11 6 -0.000711213 0.000332558 0.000347568 12 1 -0.000071377 -0.000001942 0.000045730 13 1 -0.000017531 -0.000016664 0.000001997 14 1 -0.000055276 0.000035100 0.000019379 15 16 0.001173640 -0.000658355 -0.000832039 16 8 0.001549415 -0.000334895 -0.000226214 17 8 0.000214147 -0.000233763 -0.000362713 18 1 -0.000082059 0.000021950 0.000052999 19 1 -0.000047093 0.000042863 0.000034481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549415 RMS 0.000368357 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 = 0.006213338 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 4.51955 # 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 -2.540299 -1.189541 -0.253408 2 6 0 -1.477719 -1.388509 0.550859 3 6 0 -0.594235 -0.286276 0.964915 4 6 0 -0.909726 1.068086 0.442098 5 6 0 -2.085505 1.196857 -0.433315 6 6 0 -2.852881 0.139778 -0.762511 7 1 0 0.698061 -1.514582 2.144103 8 1 0 -3.195551 -2.006687 -0.553450 9 1 0 -1.228960 -2.379628 0.930496 10 6 0 0.461086 -0.530458 1.766815 11 6 0 -0.152589 2.145966 0.713895 12 1 0 -2.301938 2.197386 -0.809306 13 1 0 -3.719528 0.235946 -1.414008 14 1 0 0.737520 2.121356 1.328511 15 16 0 2.138206 -0.319009 -0.396547 16 8 0 2.044111 1.085496 -0.522530 17 8 0 1.818825 -1.442580 -1.186365 18 1 0 -0.355690 3.129521 0.313585 19 1 0 1.102958 0.240935 2.167811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472041 0.000000 4 C 2.870432 2.523749 1.485655 0.000000 5 C 2.436001 2.832335 2.525592 1.471525 0.000000 6 C 1.457389 2.439605 2.875240 2.467527 1.347090 7 H 4.042361 2.699693 2.137580 3.485968 4.662962 8 H 1.089544 2.133679 3.468730 3.958578 3.392540 9 H 2.130151 1.090102 2.187735 3.496738 3.922358 10 C 3.677500 2.444130 1.347728 2.487840 3.782766 11 C 4.214551 3.778236 2.484727 1.344974 2.439890 12 H 3.440511 3.922758 3.497526 2.186226 1.090537 13 H 2.183939 3.394887 3.962252 3.468799 2.134277 14 H 4.920224 4.222699 2.775332 2.146748 3.453723 15 S 4.760958 3.887972 3.053012 3.452137 4.487643 16 O 5.124943 4.435781 3.324924 3.107405 4.132081 17 O 4.465019 3.726671 3.433351 4.049732 4.772579 18 H 4.873222 4.661313 3.485513 2.138454 2.699131 19 H 4.602378 3.453914 2.146014 2.777258 4.224445 6 7 8 9 10 6 C 0.000000 7 H 4.877960 0.000000 8 H 2.183676 4.762265 0.000000 9 H 3.442499 2.436094 2.491718 0.000000 10 C 4.222450 1.080278 4.575355 2.641044 0.000000 11 C 3.673709 4.021034 5.301915 4.656876 2.940831 12 H 2.130605 5.612604 4.305605 5.012709 4.659597 13 H 1.088473 5.936294 2.458560 4.305909 5.308723 14 H 4.603260 3.726498 6.004295 4.927912 2.701971 15 S 5.025471 3.155680 5.596592 4.164733 2.745465 16 O 4.993246 3.960200 6.084128 4.983108 3.218444 17 O 4.950590 3.514728 5.085544 3.827291 3.375899 18 H 4.041349 5.101850 5.932722 5.611943 4.021747 19 H 4.923990 1.801761 5.561856 3.719697 1.080669 11 12 13 14 15 11 C 0.000000 12 H 2.634859 0.000000 13 H 4.571564 2.494488 0.000000 14 H 1.081968 3.716766 5.562504 0.000000 15 S 3.543575 5.120302 5.971285 3.300473 0.000000 16 O 2.734747 4.495185 5.893726 2.491293 1.413279 17 O 4.513882 5.511099 5.791599 4.493936 1.410046 18 H 1.081146 2.432620 4.761591 1.800439 4.314645 19 H 2.705442 4.927905 6.007147 2.091400 2.821561 16 17 18 19 16 O 0.000000 17 O 2.623471 0.000000 18 H 3.261315 5.280386 0.000000 19 H 2.972707 3.820626 3.729576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5219949 0.7365188 0.6377078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9152411315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000521 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115182964333E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-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=5.97D-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 0.000073546 -0.000084552 -0.000176904 2 6 0.000038728 0.000060379 -0.000082217 3 6 -0.000277285 0.000205182 0.000151366 4 6 -0.000483697 0.000185234 0.000224416 5 6 -0.000544433 0.000049041 0.000276377 6 6 -0.000229325 -0.000072343 0.000060513 7 1 -0.000026357 0.000037073 0.000035842 8 1 0.000034076 -0.000008468 -0.000030739 9 1 0.000020744 0.000010488 -0.000018431 10 6 -0.000394753 0.000376828 0.000352776 11 6 -0.000646252 0.000303244 0.000289703 12 1 -0.000067035 -0.000003379 0.000043308 13 1 -0.000018979 -0.000015270 0.000005384 14 1 -0.000050915 0.000032904 0.000016162 15 16 0.001074150 -0.000616218 -0.000702040 16 8 0.001419847 -0.000324151 -0.000177535 17 8 0.000195286 -0.000195055 -0.000343279 18 1 -0.000074072 0.000019455 0.000044491 19 1 -0.000043275 0.000039608 0.000030807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419847 RMS 0.000334332 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 = 0.006626722 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 4.78541 # 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 -2.538941 -1.191259 -0.256545 2 6 0 -1.476995 -1.387516 0.549124 3 6 0 -0.599055 -0.282412 0.967680 4 6 0 -0.918515 1.071764 0.446173 5 6 0 -2.095576 1.198016 -0.428098 6 6 0 -2.857562 0.138362 -0.761340 7 1 0 0.692763 -1.506641 2.151499 8 1 0 -3.189487 -2.010641 -0.560650 9 1 0 -1.224215 -2.378560 0.926320 10 6 0 0.453857 -0.523436 1.773213 11 6 0 -0.164699 2.151464 0.719111 12 1 0 -2.317055 2.198862 -0.800262 13 1 0 -3.724504 0.232577 -1.412758 14 1 0 0.727312 2.127805 1.330974 15 16 0 2.145685 -0.323556 -0.401208 16 8 0 2.063838 1.081378 -0.524800 17 8 0 1.821534 -1.445225 -1.191213 18 1 0 -0.372226 3.135502 0.322411 19 1 0 1.094130 0.249719 2.173265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472148 0.000000 4 C 2.870691 2.523996 1.485873 0.000000 5 C 2.436111 2.832416 2.525755 1.471653 0.000000 6 C 1.457473 2.439587 2.875311 2.467637 1.347049 7 H 4.042531 2.699935 2.137513 3.486048 4.663082 8 H 1.089530 2.133661 3.468847 3.958816 3.392593 9 H 2.130108 1.090112 2.187778 3.496960 3.922450 10 C 3.677329 2.444017 1.347442 2.487791 3.782694 11 C 4.214585 3.778279 2.484795 1.344800 2.439967 12 H 3.440608 3.922836 3.497694 2.186289 1.090528 13 H 2.183964 3.394846 3.962339 3.468924 2.134252 14 H 4.919839 4.222291 2.774956 2.146356 3.453628 15 S 4.766504 3.893449 3.067433 3.471930 4.506018 16 O 5.140274 4.448173 3.343414 3.136449 4.162173 17 O 4.466750 3.729932 3.445607 4.064990 4.786734 18 H 4.873469 4.661502 3.485679 2.138401 2.699454 19 H 4.602130 3.453846 2.145571 2.776571 4.223812 6 7 8 9 10 6 C 0.000000 7 H 4.878061 0.000000 8 H 2.183727 4.762524 0.000000 9 H 3.442516 2.436413 2.491734 0.000000 10 C 4.222254 1.080218 4.575221 2.640954 0.000000 11 C 3.673667 4.021034 5.301910 4.656890 2.940889 12 H 2.130569 5.612722 4.305632 5.012801 4.659574 13 H 1.088490 5.936418 2.458528 4.305899 5.308546 14 H 4.602933 3.726078 6.003856 4.927426 2.701746 15 S 5.037414 3.166542 5.597833 4.164324 2.762307 16 O 5.016513 3.967400 6.095841 4.988808 3.232387 17 O 4.958476 3.528686 5.082090 3.825134 3.392353 18 H 4.041567 5.101888 5.932920 5.612082 4.021823 19 H 4.923432 1.801769 5.561734 3.719871 1.080629 11 12 13 14 15 11 C 0.000000 12 H 2.635028 0.000000 13 H 4.571565 2.494462 0.000000 14 H 1.081952 3.716905 5.562250 0.000000 15 S 3.566330 5.141778 5.982611 3.319850 0.000000 16 O 2.767449 4.529555 5.917249 2.514997 1.412732 17 O 4.531075 5.528122 5.798504 4.508359 1.409725 18 H 1.081096 2.433114 4.761885 1.800455 4.339191 19 H 2.704783 4.927190 6.006587 2.090746 2.839423 16 17 18 19 16 O 0.000000 17 O 2.624222 0.000000 18 H 3.297210 5.299689 0.000000 19 H 2.985221 3.836882 3.728754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176087 0.7321737 0.6342526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5489619778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000525 0.000276 0.000248 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116792954465E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-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 0.000061486 -0.000072908 -0.000155234 2 6 0.000047262 0.000056928 -0.000089398 3 6 -0.000246464 0.000188940 0.000121523 4 6 -0.000444475 0.000170134 0.000194160 5 6 -0.000512252 0.000043745 0.000258491 6 6 -0.000228812 -0.000065416 0.000076076 7 1 -0.000021756 0.000034034 0.000029059 8 1 0.000030878 -0.000006512 -0.000026838 9 1 0.000020939 0.000010996 -0.000019578 10 6 -0.000345995 0.000347025 0.000293743 11 6 -0.000587026 0.000276386 0.000239574 12 1 -0.000062734 -0.000004690 0.000040960 13 1 -0.000020037 -0.000014073 0.000008298 14 1 -0.000046762 0.000030695 0.000012975 15 16 0.000983019 -0.000574200 -0.000591663 16 8 0.001300751 -0.000312768 -0.000134330 17 8 0.000178727 -0.000161870 -0.000322546 18 1 -0.000066963 0.000017155 0.000037415 19 1 -0.000039784 0.000036400 0.000027312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300751 RMS 0.000303809 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 = 0.007146317 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 5.05127 # 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 -2.537691 -1.192927 -0.259547 2 6 0 -1.476045 -1.386490 0.547080 3 6 0 -0.603759 -0.278490 0.970105 4 6 0 -0.927386 1.075459 0.450037 5 6 0 -2.105976 1.199170 -0.422732 6 6 0 -2.862673 0.136970 -0.759757 7 1 0 0.687962 -1.498675 2.158097 8 1 0 -3.183535 -2.014538 -0.567586 9 1 0 -1.218950 -2.377472 0.921541 10 6 0 0.446913 -0.516339 1.779073 11 6 0 -0.176770 2.156980 0.723833 12 1 0 -2.332663 2.200295 -0.790959 13 1 0 -3.730184 0.229238 -1.410722 14 1 0 0.717064 2.134435 1.333050 15 16 0 2.153207 -0.328233 -0.405514 16 8 0 2.083689 1.077086 -0.526649 17 8 0 1.824260 -1.447656 -1.196212 18 1 0 -0.388684 3.141393 0.330523 19 1 0 1.085261 0.258635 2.178593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472242 0.000000 4 C 2.870918 2.524211 1.486063 0.000000 5 C 2.436213 2.832487 2.525891 1.471769 0.000000 6 C 1.457549 2.439568 2.875365 2.467732 1.347013 7 H 4.042688 2.700164 2.137457 3.486114 4.663168 8 H 1.089517 2.133647 3.468948 3.959021 3.392644 9 H 2.130069 1.090121 2.187818 3.497151 3.922531 10 C 3.677173 2.443918 1.347187 2.487741 3.782612 11 C 4.214601 3.778298 2.484851 1.344647 2.440051 12 H 3.440696 3.922903 3.497832 2.186350 1.090518 13 H 2.183987 3.394807 3.962406 3.469033 2.134232 14 H 4.919465 4.221894 2.774618 2.146009 3.453555 15 S 4.772162 3.898565 3.081503 3.491758 4.524809 16 O 5.155721 4.460247 3.361582 3.165515 4.192731 17 O 4.468652 3.732937 3.457622 4.080172 4.801116 18 H 4.873678 4.661649 3.485817 2.138355 2.699761 19 H 4.601885 3.453775 2.145166 2.775943 4.223209 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183774 4.762768 0.000000 9 H 3.442529 2.436734 2.491749 0.000000 10 C 4.222065 1.080162 4.575102 2.640886 0.000000 11 C 3.673630 4.021032 5.301883 4.656876 2.940943 12 H 2.130539 5.612797 4.305658 5.012880 4.659528 13 H 1.088506 5.936512 2.458503 4.305890 5.308372 14 H 4.602632 3.725727 6.003421 4.926946 2.701577 15 S 5.049847 3.176316 5.599170 4.163160 2.778353 16 O 5.040303 3.973722 6.107657 4.993862 3.245673 17 O 4.966777 3.541915 5.078833 3.822376 3.408336 18 H 4.041768 5.101904 5.933077 5.612175 4.021880 19 H 4.922895 1.801779 5.561604 3.720031 1.080597 11 12 13 14 15 11 C 0.000000 12 H 2.635212 0.000000 13 H 4.571572 2.494441 0.000000 14 H 1.081939 3.717066 5.562021 0.000000 15 S 3.588942 5.163821 5.994624 3.339138 0.000000 16 O 2.799919 4.564605 5.941511 2.538528 1.412243 17 O 4.547977 5.545429 5.806018 4.522657 1.409438 18 H 1.081050 2.433606 4.762163 1.800473 4.363630 19 H 2.704213 4.926509 6.006044 2.090248 2.857015 16 17 18 19 16 O 0.000000 17 O 2.624871 0.000000 18 H 3.332977 5.318591 0.000000 19 H 2.997508 3.853162 3.728025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136458 0.7278547 0.6307553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1897486152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118258353009E-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=2.02D-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 0.000050270 -0.000062263 -0.000135832 2 6 0.000053556 0.000053638 -0.000094812 3 6 -0.000218639 0.000173542 0.000095407 4 6 -0.000407854 0.000155954 0.000167015 5 6 -0.000481117 0.000038980 0.000241859 6 6 -0.000226833 -0.000059542 0.000088727 7 1 -0.000017899 0.000031303 0.000023342 8 1 0.000027824 -0.000004765 -0.000023382 9 1 0.000020808 0.000011618 -0.000020496 10 6 -0.000303389 0.000319081 0.000243130 11 6 -0.000532529 0.000251570 0.000195746 12 1 -0.000058536 -0.000005892 0.000038774 13 1 -0.000020696 -0.000013053 0.000010766 14 1 -0.000042790 0.000028479 0.000009823 15 16 0.000899869 -0.000532749 -0.000498222 16 8 0.001190841 -0.000300854 -0.000096141 17 8 0.000164239 -0.000133333 -0.000301166 18 1 -0.000060536 0.000015027 0.000031454 19 1 -0.000036589 0.000033260 0.000024007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190841 RMS 0.000276358 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 = 0.007789350 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 5.31714 # 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 -2.536564 -1.194541 -0.262410 2 6 0 -1.474882 -1.385433 0.544729 3 6 0 -0.608337 -0.274522 0.972183 4 6 0 -0.936315 1.079162 0.453678 5 6 0 -2.116692 1.200315 -0.417212 6 6 0 -2.868213 0.135605 -0.757758 7 1 0 0.683632 -1.490696 2.163929 8 1 0 -3.177728 -2.018365 -0.574248 9 1 0 -1.213189 -2.376362 0.916160 10 6 0 0.440246 -0.509186 1.784404 11 6 0 -0.188771 2.162498 0.728041 12 1 0 -2.348741 2.201682 -0.781390 13 1 0 -3.736568 0.225933 -1.407894 14 1 0 0.706855 2.141200 1.334648 15 16 0 2.160770 -0.333022 -0.409483 16 8 0 2.103633 1.072634 -0.528052 17 8 0 1.827009 -1.449880 -1.201334 18 1 0 -0.405051 3.147191 0.337941 19 1 0 1.076378 0.267657 2.183761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 1.486228 0.000000 5 C 2.436306 2.832550 2.526003 1.471875 0.000000 6 C 1.457617 2.439550 2.875402 2.467814 1.346983 7 H 4.042832 2.700383 2.137411 3.486167 4.663222 8 H 1.089505 2.133634 3.469035 3.959196 3.392691 9 H 2.130035 1.090130 2.187856 3.497312 3.922603 10 C 3.677031 2.443832 1.346959 2.487690 3.782517 11 C 4.214598 3.778294 2.484896 1.344514 2.440140 12 H 3.440777 3.922960 3.497943 2.186410 1.090509 13 H 2.184008 3.394770 3.962455 3.469131 2.134215 14 H 4.919099 4.221504 2.774315 2.145703 3.453505 15 S 4.777949 3.903339 3.095219 3.511588 4.543992 16 O 5.171274 4.471993 3.379396 3.194545 4.223710 17 O 4.470744 3.735689 3.469374 4.095251 4.815720 18 H 4.873849 4.661758 3.485930 2.138313 2.700055 19 H 4.601643 3.453702 2.144795 2.775367 4.222630 6 7 8 9 10 6 C 0.000000 7 H 4.878188 0.000000 8 H 2.183818 4.762998 0.000000 9 H 3.442540 2.437059 2.491765 0.000000 10 C 4.221877 1.080110 4.574996 2.640840 0.000000 11 C 3.673596 4.021031 5.301834 4.656831 2.940997 12 H 2.130512 5.612829 4.305685 5.012947 4.659458 13 H 1.088521 5.936574 2.458484 4.305881 5.308196 14 H 4.602357 3.725442 6.002987 4.926466 2.701465 15 S 5.062764 3.185059 5.600633 4.161270 2.793632 16 O 5.064587 3.979174 6.119573 4.998262 3.258291 17 O 4.975504 3.554430 5.075806 3.819026 3.423835 18 H 4.041952 5.101908 5.933194 5.612224 4.021925 19 H 4.922374 1.801790 5.561468 3.720182 1.080571 11 12 13 14 15 11 C 0.000000 12 H 2.635410 0.000000 13 H 4.571583 2.494425 0.000000 14 H 1.081929 3.717249 5.561816 0.000000 15 S 3.611361 5.186399 6.007317 3.358220 0.000000 16 O 2.832082 4.600278 5.966487 2.561732 1.411805 17 O 4.564552 5.563016 5.814156 4.536718 1.409183 18 H 1.081007 2.434095 4.762426 1.800494 4.387934 19 H 2.703728 4.925851 6.005512 2.089906 2.874307 16 17 18 19 16 O 0.000000 17 O 2.625434 0.000000 18 H 3.368564 5.337090 0.000000 19 H 3.009514 3.869399 3.727386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101099 0.7235644 0.6272211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8379416259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 0.000016 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119593290518E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=1.98D-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=5.89D-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=8.17D-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 0.000040082 -0.000052567 -0.000118681 2 6 0.000057696 0.000050545 -0.000098551 3 6 -0.000193785 0.000158989 0.000072863 4 6 -0.000373807 0.000142619 0.000142820 5 6 -0.000451258 0.000034716 0.000226664 6 6 -0.000223461 -0.000054551 0.000098751 7 1 -0.000014681 0.000028835 0.000018533 8 1 0.000024970 -0.000003200 -0.000020357 9 1 0.000020365 0.000012330 -0.000021177 10 6 -0.000266172 0.000292853 0.000199838 11 6 -0.000481992 0.000228495 0.000157050 12 1 -0.000054480 -0.000007010 0.000036801 13 1 -0.000020968 -0.000012187 0.000012835 14 1 -0.000038983 0.000026269 0.000006693 15 16 0.000824213 -0.000492254 -0.000419165 16 8 0.001088986 -0.000288499 -0.000062511 17 8 0.000151594 -0.000108648 -0.000279698 18 1 -0.000054652 0.000013053 0.000026365 19 1 -0.000033665 0.000030212 0.000020928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088986 RMS 0.000251586 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 = 0.008572104 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 5.58300 # 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 -2.535573 -1.196098 -0.265134 2 6 0 -1.473523 -1.384345 0.542074 3 6 0 -0.612789 -0.270520 0.973912 4 6 0 -0.945286 1.082862 0.457088 5 6 0 -2.127718 1.201449 -0.411527 6 6 0 -2.874181 0.134268 -0.755340 7 1 0 0.679742 -1.482718 2.169028 8 1 0 -3.172086 -2.022113 -0.580641 9 1 0 -1.206961 -2.375223 0.910188 10 6 0 0.433845 -0.501997 1.789219 11 6 0 -0.200663 2.167999 0.731707 12 1 0 -2.365277 2.203022 -0.771534 13 1 0 -3.743653 0.222663 -1.404273 14 1 0 0.696772 2.148054 1.335666 15 16 0 2.168375 -0.337903 -0.413133 16 8 0 2.123632 1.068033 -0.528988 17 8 0 1.829793 -1.451899 -1.206558 18 1 0 -0.421296 3.152890 0.344666 19 1 0 1.067500 0.276756 2.188740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526093 1.471972 0.000000 6 C 1.457680 2.439531 2.875424 2.467884 1.346956 7 H 4.042962 2.700594 2.137373 3.486209 4.663245 8 H 1.089493 2.133624 3.469109 3.959342 3.392736 9 H 2.130006 1.090138 2.187893 3.497446 3.922666 10 C 3.676898 2.443759 1.346755 2.487640 3.782408 11 C 4.214575 3.778264 2.484931 1.344396 2.440234 12 H 3.440851 3.923009 3.498029 2.186469 1.090499 13 H 2.184027 3.394736 3.962487 3.469217 2.134201 14 H 4.918736 4.221115 2.774043 2.145434 3.453474 15 S 4.783882 3.907798 3.108586 3.531394 4.563554 16 O 5.186915 4.483398 3.396826 3.223479 4.255064 17 O 4.473044 3.738204 3.480849 4.110206 4.830551 18 H 4.873983 4.661829 3.486022 2.138274 2.700337 19 H 4.601405 3.453630 2.144455 2.774839 4.222069 6 7 8 9 10 6 C 0.000000 7 H 4.878211 0.000000 8 H 2.183860 4.763214 0.000000 9 H 3.442550 2.437394 2.491781 0.000000 10 C 4.221688 1.080062 4.574901 2.640817 0.000000 11 C 3.673564 4.021037 5.301759 4.656753 2.941055 12 H 2.130491 5.612818 4.305711 5.013004 4.659363 13 H 1.088535 5.936600 2.458470 4.305873 5.308013 14 H 4.602102 3.725223 6.002548 4.925978 2.701409 15 S 5.076163 3.192834 5.602245 4.158695 2.808180 16 O 5.089331 3.983772 6.131582 5.002008 3.270238 17 O 4.984666 3.566251 5.073037 3.815103 3.438846 18 H 4.042120 5.101906 5.933270 5.612229 4.021964 19 H 4.921865 1.801802 5.561327 3.720330 1.080551 11 12 13 14 15 11 C 0.000000 12 H 2.635624 0.000000 13 H 4.571599 2.494414 0.000000 14 H 1.081921 3.717453 5.561633 0.000000 15 S 3.633530 5.209487 6.020687 3.376966 0.000000 16 O 2.863847 4.636521 5.992145 2.584436 1.411411 17 O 4.580751 5.580888 5.822932 4.550418 1.408953 18 H 1.080967 2.434586 4.762674 1.800515 4.412062 19 H 2.703328 4.925209 6.004986 2.089720 2.891275 16 17 18 19 16 O 0.000000 17 O 2.625929 0.000000 18 H 3.403903 5.355164 0.000000 19 H 3.021188 3.885535 3.726831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070043 0.7193044 0.6236548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4938340660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 0.000010 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120810080275E-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=2.05D-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=5.86D-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 0.000030942 -0.000043751 -0.000103611 2 6 0.000059885 0.000047621 -0.000100836 3 6 -0.000171734 0.000145274 0.000053612 4 6 -0.000342233 0.000130071 0.000121298 5 6 -0.000422768 0.000030904 0.000212940 6 6 -0.000218863 -0.000050273 0.000106510 7 1 -0.000012009 0.000026591 0.000014497 8 1 0.000022333 -0.000001787 -0.000017731 9 1 0.000019648 0.000013107 -0.000021649 10 6 -0.000233711 0.000268213 0.000162920 11 6 -0.000434814 0.000206922 0.000122520 12 1 -0.000050573 -0.000008081 0.000035063 13 1 -0.000020896 -0.000011453 0.000014568 14 1 -0.000035353 0.000024081 0.000003597 15 16 0.000755455 -0.000453052 -0.000352226 16 8 0.000994285 -0.000275758 -0.000032978 17 8 0.000140599 -0.000087123 -0.000258549 18 1 -0.000049210 0.000011222 0.000021963 19 1 -0.000030983 0.000027275 0.000018089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994285 RMS 0.000229150 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 = 0.009520420 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 5.84887 # 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 -2.534728 -1.197595 -0.267723 2 6 0 -1.471988 -1.383226 0.539121 3 6 0 -0.617114 -0.266496 0.975295 4 6 0 -0.954280 1.086551 0.460260 5 6 0 -2.139050 1.202574 -0.405662 6 6 0 -2.880576 0.132960 -0.752500 7 1 0 0.676259 -1.474754 2.173430 8 1 0 -3.166628 -2.025774 -0.586776 9 1 0 -1.200301 -2.374052 0.903634 10 6 0 0.427694 -0.494789 1.793532 11 6 0 -0.212401 2.173459 0.734790 12 1 0 -2.382266 2.204318 -0.761357 13 1 0 -3.751434 0.219431 -1.399854 14 1 0 0.686908 2.154945 1.335991 15 16 0 2.176026 -0.342858 -0.416479 16 8 0 2.143647 1.063298 -0.529432 17 8 0 1.832622 -1.453714 -1.211864 18 1 0 -0.437380 3.158475 0.350682 19 1 0 1.058645 0.285903 2.193506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467648 1.472462 0.000000 4 C 2.871428 2.524686 1.486498 0.000000 5 C 2.436473 2.832657 2.526163 1.472061 0.000000 6 C 1.457737 2.439513 2.875431 2.467942 1.346934 7 H 4.043078 2.700798 2.137341 3.486243 4.663235 8 H 1.089482 2.133616 3.469171 3.959461 3.392778 9 H 2.129982 1.090146 2.187930 3.497553 3.922723 10 C 3.676772 2.443698 1.346571 2.487590 3.782284 11 C 4.214527 3.778208 2.484957 1.344292 2.440333 12 H 3.440921 3.923051 3.498092 2.186526 1.090489 13 H 2.184046 3.394703 3.962502 3.469293 2.134190 14 H 4.918370 4.220722 2.773797 2.145197 3.453463 15 S 4.789980 3.911974 3.121618 3.551154 4.583487 16 O 5.202626 4.494452 3.413848 3.252258 4.286748 17 O 4.475571 3.740503 3.492042 4.125017 4.845616 18 H 4.874078 4.661863 3.486096 2.138238 2.700608 19 H 4.601168 3.453561 2.144143 2.774355 4.221518 6 7 8 9 10 6 C 0.000000 7 H 4.878205 0.000000 8 H 2.183900 4.763417 0.000000 9 H 3.442559 2.437744 2.491799 0.000000 10 C 4.221493 1.080017 4.574815 2.640818 0.000000 11 C 3.673530 4.021051 5.301655 4.656641 2.941122 12 H 2.130474 5.612764 4.305738 5.013054 4.659240 13 H 1.088548 5.936588 2.458462 4.305867 5.307818 14 H 4.601865 3.725068 6.002098 4.925476 2.701412 15 S 5.090043 3.199705 5.604031 4.155482 2.822037 16 O 5.114499 3.987530 6.143669 5.005102 3.281508 17 O 4.994275 3.577405 5.070551 3.810640 3.453370 18 H 4.042271 5.101902 5.933300 5.612188 4.022003 19 H 4.921362 1.801814 5.561183 3.720480 1.080536 11 12 13 14 15 11 C 0.000000 12 H 2.635853 0.000000 13 H 4.571617 2.494409 0.000000 14 H 1.081916 3.717678 5.561469 0.000000 15 S 3.655386 5.233075 6.034731 3.395238 0.000000 16 O 2.895112 4.673286 6.018448 2.606450 1.411057 17 O 4.596516 5.599057 5.832360 4.563622 1.408746 18 H 1.080931 2.435082 4.762909 1.800536 4.435961 19 H 2.703012 4.924571 6.004458 2.089698 2.907903 16 17 18 19 16 O 0.000000 17 O 2.626366 0.000000 18 H 3.438904 5.372778 0.000000 19 H 3.032485 3.901519 3.726360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043334 0.7150752 0.6200613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1576912031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000534 0.000284 0.000185 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121919514806E-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=1.45D-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 0.000022780 -0.000035700 -0.000090410 2 6 0.000060403 0.000044837 -0.000101927 3 6 -0.000152242 0.000132326 0.000037264 4 6 -0.000312948 0.000118264 0.000102115 5 6 -0.000395656 0.000027514 0.000200635 6 6 -0.000213291 -0.000046614 0.000112420 7 1 -0.000009809 0.000024534 0.000011127 8 1 0.000019912 -0.000000505 -0.000015456 9 1 0.000018701 0.000013933 -0.000021947 10 6 -0.000205455 0.000245057 0.000131557 11 6 -0.000390586 0.000186674 0.000091424 12 1 -0.000046813 -0.000009128 0.000033561 13 1 -0.000020526 -0.000010833 0.000016035 14 1 -0.000031920 0.000021930 0.000000534 15 16 0.000692995 -0.000415377 -0.000295403 16 8 0.000906038 -0.000262679 -0.000007093 17 8 0.000131077 -0.000068217 -0.000238050 18 1 -0.000044132 0.000009522 0.000018108 19 1 -0.000028530 0.000024464 0.000015504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906038 RMS 0.000208770 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 = 0.010659692 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 6.11473 # 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 -2.534042 -1.199031 -0.270181 2 6 0 -1.470297 -1.382078 0.535872 3 6 0 -0.621316 -0.262463 0.976336 4 6 0 -0.963280 1.090217 0.463187 5 6 0 -2.150687 1.203687 -0.399596 6 6 0 -2.887399 0.131684 -0.749230 7 1 0 0.673146 -1.466820 2.177170 8 1 0 -3.161373 -2.029338 -0.592668 9 1 0 -1.193245 -2.372846 0.896504 10 6 0 0.421777 -0.487583 1.797362 11 6 0 -0.223931 2.178853 0.737240 12 1 0 -2.399706 2.205573 -0.750816 13 1 0 -3.759913 0.216244 -1.394625 14 1 0 0.677366 2.161822 1.335494 15 16 0 2.183728 -0.347868 -0.419534 16 8 0 2.163634 1.058444 -0.529358 17 8 0 1.835511 -1.455321 -1.217237 18 1 0 -0.453248 3.163929 0.355957 19 1 0 1.049822 0.295070 2.198046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467689 1.472520 0.000000 4 C 2.871547 2.524796 1.486608 0.000000 5 C 2.436547 2.832704 2.526214 1.472143 0.000000 6 C 1.457790 2.439497 2.875424 2.467990 1.346914 7 H 4.043180 2.700997 2.137314 3.486269 4.663193 8 H 1.089472 2.133609 3.469223 3.959553 3.392817 9 H 2.129961 1.090153 2.187966 3.497636 3.922774 10 C 3.676651 2.443649 1.346405 2.487541 3.782140 11 C 4.214453 3.778122 2.484976 1.344199 2.440437 12 H 3.440986 3.923087 3.498132 2.186583 1.090478 13 H 2.184064 3.394672 3.962500 3.469359 2.134182 14 H 4.917995 4.220317 2.773576 2.144989 3.453469 15 S 4.796264 3.915902 3.134329 3.570846 4.603789 16 O 5.218385 4.505144 3.430432 3.280815 4.318716 17 O 4.478347 3.742608 3.502952 4.139664 4.860929 18 H 4.874133 4.661860 3.486155 2.138203 2.700872 19 H 4.600931 3.453497 2.143856 2.773909 4.220970 6 7 8 9 10 6 C 0.000000 7 H 4.878168 0.000000 8 H 2.183939 4.763609 0.000000 9 H 3.442568 2.438115 2.491819 0.000000 10 C 4.221288 1.079975 4.574736 2.640844 0.000000 11 C 3.673494 4.021079 5.301518 4.656490 2.941203 12 H 2.130461 5.612664 4.305765 5.013097 4.659085 13 H 1.088561 5.936534 2.458460 4.305862 5.307606 14 H 4.601640 3.724980 6.001628 4.924948 2.701480 15 S 5.104410 3.205743 5.606017 4.151679 2.835246 16 O 5.140056 3.990465 6.155819 5.007542 3.292096 17 O 5.004348 3.587927 5.068376 3.805668 3.467414 18 H 4.042405 5.101903 5.933283 5.612100 4.022046 19 H 4.920858 1.801826 5.561036 3.720636 1.080525 11 12 13 14 15 11 C 0.000000 12 H 2.636100 0.000000 13 H 4.571635 2.494410 0.000000 14 H 1.081913 3.717927 5.561319 0.000000 15 S 3.676856 5.257155 6.049454 3.412886 0.000000 16 O 2.925758 4.710523 6.045362 2.627567 1.410737 17 O 4.611779 5.617540 5.842462 4.576184 1.408559 18 H 1.080897 2.435589 4.763130 1.800556 4.459568 19 H 2.702783 4.923927 6.003919 2.089852 2.924181 16 17 18 19 16 O 0.000000 17 O 2.626758 0.000000 18 H 3.473460 5.389882 0.000000 19 H 3.043362 3.917311 3.725971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021032 0.7108770 0.6164452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8297777875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000535 0.000284 0.000167 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122931171277E-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=1.45D-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=1.63D-05 Max=1.85D-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 0.000015483 -0.000028329 -0.000078818 2 6 0.000059527 0.000042146 -0.000102111 3 6 -0.000135034 0.000120095 0.000023432 4 6 -0.000285788 0.000107186 0.000084938 5 6 -0.000369868 0.000024513 0.000189665 6 6 -0.000207022 -0.000043470 0.000116877 7 1 -0.000008016 0.000022642 0.000008323 8 1 0.000017686 0.000000669 -0.000013486 9 1 0.000017567 0.000014796 -0.000022117 10 6 -0.000180933 0.000223291 0.000105024 11 6 -0.000349001 0.000167600 0.000063174 12 1 -0.000043185 -0.000010179 0.000032284 13 1 -0.000019898 -0.000010318 0.000017303 14 1 -0.000028718 0.000019825 -0.000002500 15 16 0.000636240 -0.000379411 -0.000247001 16 8 0.000823751 -0.000249323 0.000015560 17 8 0.000122876 -0.000051475 -0.000218420 18 1 -0.000039372 0.000007952 0.000014697 19 1 -0.000026295 0.000021790 0.000013176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823751 RMS 0.000190218 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 = 0.012022845 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 6.38060 # 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 -2.533531 -1.200402 -0.272512 2 6 0 -1.468470 -1.380903 0.532329 3 6 0 -0.625400 -0.258435 0.977036 4 6 0 -0.972266 1.093848 0.465855 5 6 0 -2.162630 1.204789 -0.393304 6 6 0 -2.894657 0.130444 -0.745517 7 1 0 0.670362 -1.458935 2.180287 8 1 0 -3.156342 -2.032796 -0.598329 9 1 0 -1.185826 -2.371605 0.888798 10 6 0 0.416073 -0.480401 1.800725 11 6 0 -0.235194 2.184154 0.738996 12 1 0 -2.417599 2.206790 -0.739865 13 1 0 -3.769099 0.213110 -1.388563 14 1 0 0.668256 2.168626 1.334035 15 16 0 2.191488 -0.352915 -0.422309 16 8 0 2.183549 1.053489 -0.528738 17 8 0 1.838477 -1.456713 -1.222665 18 1 0 -0.468837 3.169230 0.360441 19 1 0 1.041036 0.304224 2.202349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467719 1.472572 0.000000 4 C 2.871641 2.524882 1.486704 0.000000 5 C 2.436617 2.832747 2.526248 1.472219 0.000000 6 C 1.457840 2.439482 2.875403 2.468027 1.346898 7 H 4.043266 2.701196 2.137291 3.486288 4.663115 8 H 1.089463 2.133604 3.469265 3.959618 3.392853 9 H 2.129945 1.090160 2.188002 3.497692 3.922821 10 C 3.676531 2.443611 1.346253 2.487492 3.781975 11 C 4.214347 3.778004 2.484987 1.344116 2.440547 12 H 3.441049 3.923119 3.498150 2.186639 1.090468 13 H 2.184082 3.394643 3.962481 3.469415 2.134176 14 H 4.917600 4.219892 2.773377 2.144807 3.453491 15 S 4.802758 3.919616 3.146737 3.590445 4.624460 16 O 5.234169 4.515459 3.446548 3.309080 4.350920 17 O 4.481399 3.744549 3.513579 4.154122 4.876503 18 H 4.874145 4.661816 3.486200 2.138169 2.701129 19 H 4.600692 3.453439 2.143592 2.773499 4.220415 6 7 8 9 10 6 C 0.000000 7 H 4.878096 0.000000 8 H 2.183976 4.763790 0.000000 9 H 3.442577 2.438513 2.491842 0.000000 10 C 4.221068 1.079935 4.574663 2.640899 0.000000 11 C 3.673451 4.021126 5.301340 4.656295 2.941304 12 H 2.130452 5.612516 4.305793 5.013133 4.658893 13 H 1.088573 5.936433 2.458462 4.305860 5.307370 14 H 4.601420 3.724963 6.001127 4.924384 2.701618 15 S 5.119275 3.211015 5.608233 4.147332 2.847847 16 O 5.165964 3.992597 6.168017 5.009328 3.301997 17 O 5.014907 3.597858 5.066545 3.800224 3.480991 18 H 4.042520 5.101914 5.933212 5.611960 4.022100 19 H 4.920345 1.801837 5.560885 3.720805 1.080517 11 12 13 14 15 11 C 0.000000 12 H 2.636367 0.000000 13 H 4.571652 2.494417 0.000000 14 H 1.081912 3.718201 5.561178 0.000000 15 S 3.697855 5.281725 6.064869 3.429746 0.000000 16 O 2.955650 4.748183 6.072854 2.647559 1.410448 17 O 4.626460 5.636357 5.853267 4.587943 1.408388 18 H 1.080865 2.436112 4.763338 1.800576 4.482804 19 H 2.702647 4.923265 6.003361 2.090199 2.940103 16 17 18 19 16 O 0.000000 17 O 2.627114 0.000000 18 H 3.507442 5.406410 0.000000 19 H 3.053780 3.932878 3.725668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003230 0.7067097 0.6128113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5103913029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 -0.000006 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123853696970E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-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= 31 RMS=6.15D-08 Max=6.87D-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 0.000008917 -0.000021539 -0.000068590 2 6 0.000057516 0.000039510 -0.000101656 3 6 -0.000119844 0.000108528 0.000011758 4 6 -0.000260564 0.000096864 0.000069456 5 6 -0.000345348 0.000021892 0.000179936 6 6 -0.000200326 -0.000040803 0.000120242 7 1 -0.000006577 0.000020887 0.000006015 8 1 0.000015638 0.000001742 -0.000011784 9 1 0.000016284 0.000015694 -0.000022203 10 6 -0.000159726 0.000202852 0.000082661 11 6 -0.000309865 0.000149551 0.000037306 12 1 -0.000039676 -0.000011246 0.000031224 13 1 -0.000019053 -0.000009897 0.000018442 14 1 -0.000025802 0.000017775 -0.000005503 15 16 0.000584644 -0.000345314 -0.000205615 16 8 0.000747073 -0.000235736 0.000035368 17 8 0.000115869 -0.000036525 -0.000199798 18 1 -0.000034897 0.000006508 0.000011650 19 1 -0.000024264 0.000019257 0.000011092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747073 RMS 0.000173321 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 = 0.013642630 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 6.64646 # 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 -2.533212 -1.201705 -0.274716 2 6 0 -1.466530 -1.379706 0.528489 3 6 0 -0.629369 -0.254428 0.977394 4 6 0 -0.981214 1.097428 0.468250 5 6 0 -2.174878 1.205879 -0.386760 6 6 0 -2.902359 0.129246 -0.741340 7 1 0 0.667862 -1.451120 2.182819 8 1 0 -3.151562 -2.036136 -0.603772 9 1 0 -1.178078 -2.370331 0.880507 10 6 0 0.410561 -0.473267 1.803640 11 6 0 -0.246119 2.189328 0.739981 12 1 0 -2.435942 2.207971 -0.728451 13 1 0 -3.779007 0.210041 -1.381632 14 1 0 0.659694 2.175300 1.331460 15 16 0 2.199314 -0.357981 -0.424810 16 8 0 2.203339 1.048453 -0.527539 17 8 0 1.841537 -1.457879 -1.228137 18 1 0 -0.484067 3.174353 0.364069 19 1 0 1.032287 0.313330 2.206412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467739 1.472619 0.000000 4 C 2.871709 2.524947 1.486788 0.000000 5 C 2.436682 2.832788 2.526264 1.472290 0.000000 6 C 1.457888 2.439468 2.875367 2.468053 1.346883 7 H 4.043336 2.701395 2.137271 3.486301 4.662998 8 H 1.089454 2.133600 3.469298 3.959655 3.392885 9 H 2.129934 1.090165 2.188039 3.497723 3.922863 10 C 3.676410 2.443586 1.346115 2.487445 3.781782 11 C 4.214204 3.777848 2.484993 1.344041 2.440662 12 H 3.441109 3.923148 3.498146 2.186695 1.090457 13 H 2.184100 3.394615 3.962443 3.469462 2.134173 14 H 4.917176 4.219438 2.773197 2.144648 3.453528 15 S 4.809491 3.923150 3.158852 3.609920 4.645499 16 O 5.249957 4.525383 3.462161 3.336970 4.383308 17 O 4.484760 3.746352 3.523924 4.168363 4.892353 18 H 4.874108 4.661729 3.486233 2.138136 2.701384 19 H 4.600448 3.453387 2.143347 2.773121 4.219845 6 7 8 9 10 6 C 0.000000 7 H 4.877985 0.000000 8 H 2.184012 4.763961 0.000000 9 H 3.442589 2.438946 2.491869 0.000000 10 C 4.220827 1.079897 4.574594 2.640985 0.000000 11 C 3.673399 4.021195 5.301115 4.656049 2.941430 12 H 2.130448 5.612312 4.305822 5.013165 4.658659 13 H 1.088584 5.936279 2.458468 4.305860 5.307104 14 H 4.601201 3.725024 6.000582 4.923771 2.701837 15 S 5.134651 3.215592 5.610713 4.142485 2.859880 16 O 5.192187 3.993945 6.180248 5.010455 3.311205 17 O 5.025981 3.607241 5.065101 3.794341 3.494113 18 H 4.042615 5.101941 5.933080 5.611763 4.022170 19 H 4.919814 1.801846 5.560730 3.720991 1.080511 11 12 13 14 15 11 C 0.000000 12 H 2.636658 0.000000 13 H 4.571665 2.494433 0.000000 14 H 1.081915 3.718503 5.561041 0.000000 15 S 3.718287 5.306779 6.080993 3.445639 0.000000 16 O 2.984636 4.786207 6.100892 2.666178 1.410186 17 O 4.640465 5.655526 5.864814 4.598726 1.408231 18 H 1.080835 2.436659 4.763533 1.800595 4.505579 19 H 2.702612 4.922571 6.002773 2.090765 2.955662 16 17 18 19 16 O 0.000000 17 O 2.627439 0.000000 18 H 3.540702 5.422281 0.000000 19 H 3.063700 3.948190 3.725455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990057 0.7025736 0.6091650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1998984901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000534 0.000280 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124695057276E-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=1.46D-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=1.65D-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=6.82D-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 0.000002965 -0.000015261 -0.000059501 2 6 0.000054593 0.000036903 -0.000100805 3 6 -0.000106420 0.000097585 0.000001883 4 6 -0.000237130 0.000087350 0.000055400 5 6 -0.000322022 0.000019644 0.000171389 6 6 -0.000193446 -0.000038577 0.000122819 7 1 -0.000005437 0.000019249 0.000004125 8 1 0.000013736 0.000002727 -0.000010303 9 1 0.000014886 0.000016628 -0.000022246 10 6 -0.000141465 0.000183679 0.000063903 11 6 -0.000273077 0.000132399 0.000013470 12 1 -0.000036266 -0.000012342 0.000030368 13 1 -0.000018015 -0.000009568 0.000019510 14 1 -0.000023228 0.000015778 -0.000008496 15 16 0.000537722 -0.000313191 -0.000170061 16 8 0.000675770 -0.000221969 0.000052681 17 8 0.000109947 -0.000023092 -0.000182288 18 1 -0.000030679 0.000005185 0.000008903 19 1 -0.000022433 0.000016875 0.000009247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675770 RMS 0.000157949 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 = 0.015570292 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 6.91231 # 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 -2.533108 -1.202935 -0.276792 2 6 0 -1.464498 -1.378492 0.524347 3 6 0 -0.633225 -0.250461 0.977408 4 6 0 -0.990095 1.100941 0.470350 5 6 0 -2.187428 1.206958 -0.379937 6 6 0 -2.910516 0.128096 -0.736674 7 1 0 0.665597 -1.443402 2.184803 8 1 0 -3.147065 -2.039346 -0.609002 9 1 0 -1.170035 -2.369029 0.871617 10 6 0 0.405219 -0.466210 1.806124 11 6 0 -0.256627 2.194340 0.740111 12 1 0 -2.454730 2.209122 -0.716521 13 1 0 -3.789660 0.207052 -1.373784 14 1 0 0.651806 2.181777 1.327603 15 16 0 2.207208 -0.363043 -0.427038 16 8 0 2.222948 1.043359 -0.525727 17 8 0 1.844714 -1.458803 -1.233646 18 1 0 -0.498848 3.179265 0.366758 19 1 0 1.023573 0.322350 2.210236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467748 1.472661 0.000000 4 C 2.871751 2.524988 1.486860 0.000000 5 C 2.436743 2.832828 2.526263 1.472357 0.000000 6 C 1.457934 2.439457 2.875315 2.468067 1.346871 7 H 4.043389 2.701598 2.137253 3.486309 4.662838 8 H 1.089445 2.133598 3.469321 3.959662 3.392914 9 H 2.129927 1.090169 2.188078 3.497726 3.922903 10 C 3.676285 2.443574 1.345988 2.487399 3.781557 11 C 4.214016 3.777649 2.484993 1.343974 2.440783 12 H 3.441168 3.923174 3.498118 2.186752 1.090445 13 H 2.184119 3.394588 3.962385 3.469500 2.134172 14 H 4.916710 4.218943 2.773035 2.144511 3.453580 15 S 4.816492 3.926537 3.170679 3.629229 4.666899 16 O 5.265726 4.534895 3.477228 3.364392 4.415817 17 O 4.488470 3.748048 3.533982 4.182348 4.908489 18 H 4.874018 4.661595 3.486255 2.138103 2.701638 19 H 4.600194 3.453344 2.143119 2.772772 4.219248 6 7 8 9 10 6 C 0.000000 7 H 4.877830 0.000000 8 H 2.184047 4.764125 0.000000 9 H 3.442603 2.439424 2.491901 0.000000 10 C 4.220559 1.079861 4.574528 2.641107 0.000000 11 C 3.673334 4.021293 5.300832 4.655743 2.941589 12 H 2.130450 5.612046 4.305853 5.013192 4.658374 13 H 1.088594 5.936064 2.458480 4.305863 5.306798 14 H 4.600976 3.725172 5.999978 4.923095 2.702151 15 S 5.150553 3.219543 5.613496 4.137180 2.871380 16 O 5.218684 3.994533 6.192499 5.010918 3.319709 17 O 5.037603 3.616123 5.064095 3.788054 3.506792 18 H 4.042689 5.101988 5.932880 5.611501 4.022263 19 H 4.919255 1.801854 5.560569 3.721201 1.080507 11 12 13 14 15 11 C 0.000000 12 H 2.636978 0.000000 13 H 4.571671 2.494457 0.000000 14 H 1.081922 3.718838 5.560903 0.000000 15 S 3.738038 5.332308 6.097849 3.460368 0.000000 16 O 3.012540 4.824529 6.129442 2.683153 1.409948 17 O 4.653686 5.675060 5.877148 4.608345 1.408087 18 H 1.080806 2.437241 4.763714 1.800614 4.527781 19 H 2.702688 4.921830 6.002141 2.091583 2.970853 16 17 18 19 16 O 0.000000 17 O 2.627741 0.000000 18 H 3.573066 5.437394 0.000000 19 H 3.073084 3.963218 3.725338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981680 0.6984697 0.6055122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8987712415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000532 0.000275 0.000106 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125462738552E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=6.77D-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 -0.000002456 -0.000009422 -0.000051352 2 6 0.000050921 0.000034300 -0.000099768 3 6 -0.000094555 0.000087244 -0.000006467 4 6 -0.000215365 0.000078748 0.000042561 5 6 -0.000299808 0.000017786 0.000163955 6 6 -0.000186612 -0.000036785 0.000124880 7 1 -0.000004553 0.000017709 0.000002598 8 1 0.000011960 0.000003617 -0.000009019 9 1 0.000013393 0.000017601 -0.000022281 10 6 -0.000125812 0.000165734 0.000048221 11 6 -0.000238566 0.000115984 -0.000008631 12 1 -0.000032941 -0.000013473 0.000029709 13 1 -0.000016794 -0.000009330 0.000020570 14 1 -0.000021066 0.000013828 -0.000011500 15 16 0.000495066 -0.000283124 -0.000139402 16 8 0.000609671 -0.000208120 0.000067818 17 8 0.000105015 -0.000010921 -0.000165919 18 1 -0.000026714 0.000003982 0.000006411 19 1 -0.000020786 0.000014640 0.000007617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609671 RMS 0.000144008 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 = 0.017869118 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.17816 # 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 -2.533245 -1.204086 -0.278735 2 6 0 -1.462397 -1.377271 0.519895 3 6 0 -0.636971 -0.246559 0.977071 4 6 0 -0.998875 1.104366 0.472129 5 6 0 -2.200272 1.208025 -0.372809 6 6 0 -2.919144 0.127004 -0.731486 7 1 0 0.663519 -1.435814 2.186277 8 1 0 -3.142893 -2.042408 -0.614019 9 1 0 -1.161732 -2.367708 0.862109 10 6 0 0.400024 -0.459264 1.808195 11 6 0 -0.266629 2.199145 0.739286 12 1 0 -2.473948 2.210245 -0.704021 13 1 0 -3.801082 0.204163 -1.364960 14 1 0 0.644727 2.187984 1.322284 15 16 0 2.215175 -0.368078 -0.428991 16 8 0 2.242309 1.038237 -0.523263 17 8 0 1.848027 -1.459465 -1.239180 18 1 0 -0.513072 3.183930 0.368411 19 1 0 1.014891 0.331239 2.213821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467744 1.472701 0.000000 4 C 2.871766 2.525006 1.486924 0.000000 5 C 2.436801 2.832867 2.526243 1.472419 0.000000 6 C 1.457979 2.439449 2.875245 2.468068 1.346861 7 H 4.043424 2.701810 2.137236 3.486312 4.662628 8 H 1.089436 2.133597 3.469335 3.959636 3.392938 9 H 2.129927 1.090172 2.188119 3.497700 3.922939 10 C 3.676153 2.443576 1.345871 2.487354 3.781292 11 C 4.213774 3.777399 2.484988 1.343912 2.440911 12 H 3.441226 3.923197 3.498063 2.186810 1.090433 13 H 2.184139 3.394563 3.962305 3.469527 2.134173 14 H 4.916188 4.218393 2.772891 2.144393 3.453647 15 S 4.823793 3.929807 3.182218 3.648319 4.688649 16 O 5.281450 4.543974 3.491698 3.391232 4.448369 17 O 4.492573 3.749667 3.543744 4.196029 4.924919 18 H 4.873867 4.661407 3.486269 2.138071 2.701897 19 H 4.599927 3.453310 2.142907 2.772449 4.218611 6 7 8 9 10 6 C 0.000000 7 H 4.877624 0.000000 8 H 2.184081 4.764282 0.000000 9 H 3.442620 2.439957 2.491941 0.000000 10 C 4.220257 1.079826 4.574464 2.641272 0.000000 11 C 3.673252 4.021428 5.300481 4.655367 2.941791 12 H 2.130457 5.611708 4.305884 5.013215 4.658028 13 H 1.088603 5.935779 2.458497 4.305871 5.306443 14 H 4.600738 3.725420 5.999296 4.922336 2.702576 15 S 5.166996 3.222937 5.616628 4.131460 2.882375 16 O 5.245408 3.994386 6.204757 5.010710 3.327495 17 O 5.049808 3.624552 5.063589 3.781398 3.519035 18 H 4.042740 5.102062 5.932599 5.611166 4.022386 19 H 4.918656 1.801860 5.560400 3.721442 1.080505 11 12 13 14 15 11 C 0.000000 12 H 2.637331 0.000000 13 H 4.571669 2.494491 0.000000 14 H 1.081934 3.719212 5.560759 0.000000 15 S 3.756974 5.358290 6.115459 3.473719 0.000000 16 O 3.039163 4.863061 6.158466 2.698191 1.409732 17 O 4.665997 5.694966 5.890324 4.616591 1.407952 18 H 1.080779 2.437869 4.763883 1.800633 4.549279 19 H 2.702891 4.921023 6.001451 2.092693 2.985662 16 17 18 19 16 O 0.000000 17 O 2.628024 0.000000 18 H 3.604332 5.451629 0.000000 19 H 3.081888 3.977933 3.725326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978308 0.6944008 0.6018605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6076265062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000024 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126163905466E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=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=1.90D-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=6.71D-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 -0.000007422 -0.000003976 -0.000043967 2 6 0.000046628 0.000031687 -0.000098722 3 6 -0.000084059 0.000077500 -0.000013544 4 6 -0.000195141 0.000071193 0.000030764 5 6 -0.000278642 0.000016337 0.000157624 6 6 -0.000179987 -0.000035415 0.000126612 7 1 -0.000003882 0.000016250 0.000001377 8 1 0.000010287 0.000004413 -0.000007897 9 1 0.000011824 0.000018617 -0.000022335 10 6 -0.000112460 0.000148982 0.000035157 11 6 -0.000206340 0.000100135 -0.000029245 12 1 -0.000029682 -0.000014637 0.000029236 13 1 -0.000015394 -0.000009184 0.000021670 14 1 -0.000019396 0.000011910 -0.000014542 15 16 0.000456340 -0.000255180 -0.000112836 16 8 0.000548642 -0.000194247 0.000081069 17 8 0.000100987 0.000000159 -0.000150734 18 1 -0.000022990 0.000002896 0.000004130 19 1 -0.000019314 0.000012560 0.000006184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548642 RMS 0.000131431 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 = 0.020615992 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 7.44399 # 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 -2.533653 -1.205152 -0.280535 2 6 0 -1.460253 -1.376052 0.515125 3 6 0 -0.640603 -0.242749 0.976375 4 6 0 -1.007512 1.107679 0.473555 5 6 0 -2.213393 1.209078 -0.365351 6 6 0 -2.928255 0.125981 -0.725742 7 1 0 0.661574 -1.428395 2.187277 8 1 0 -3.139096 -2.045303 -0.618818 9 1 0 -1.153212 -2.366379 0.851961 10 6 0 0.394956 -0.452471 1.809865 11 6 0 -0.276024 2.203697 0.737400 12 1 0 -2.493568 2.211343 -0.690901 13 1 0 -3.813299 0.201399 -1.355093 14 1 0 0.638596 2.193843 1.315319 15 16 0 2.223210 -0.373058 -0.430662 16 8 0 2.261345 1.033120 -0.520111 17 8 0 1.851500 -1.459844 -1.244728 18 1 0 -0.526617 3.188304 0.368917 19 1 0 1.006240 0.339944 2.217170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467727 1.472737 0.000000 4 C 2.871749 2.525000 1.486978 0.000000 5 C 2.436856 2.832906 2.526202 1.472479 0.000000 6 C 1.458024 2.439443 2.875154 2.468055 1.346852 7 H 4.043440 2.702033 2.137220 3.486311 4.662361 8 H 1.089427 2.133597 3.469338 3.959573 3.392959 9 H 2.129932 1.090174 2.188162 3.497641 3.922974 10 C 3.676010 2.443594 1.345761 2.487310 3.780978 11 C 4.213470 3.777090 2.484979 1.343854 2.441050 12 H 3.441285 3.923219 3.497979 2.186869 1.090420 13 H 2.184160 3.394538 3.962197 3.469544 2.134176 14 H 4.915595 4.217775 2.772762 2.144292 3.453730 15 S 4.831425 3.932990 3.193456 3.667118 4.710718 16 O 5.297099 4.552595 3.505512 3.417361 4.480869 17 O 4.497121 3.751241 3.553195 4.209349 4.941640 18 H 4.873646 4.661158 3.486275 2.138038 2.702164 19 H 4.599640 3.453287 2.142707 2.772148 4.217919 6 7 8 9 10 6 C 0.000000 7 H 4.877359 0.000000 8 H 2.184115 4.764435 0.000000 9 H 3.442641 2.440559 2.491990 0.000000 10 C 4.219910 1.079793 4.574400 2.641485 0.000000 11 C 3.673148 4.021607 5.300048 4.654908 2.942044 12 H 2.130470 5.611286 4.305919 5.013234 4.657608 13 H 1.088611 5.935411 2.458519 4.305883 5.306026 14 H 4.600479 3.725781 5.998516 4.921473 2.703130 15 S 5.183986 3.225841 5.620155 4.125370 2.892885 16 O 5.272299 3.993530 6.217009 5.009828 3.334544 17 O 5.062632 3.632571 5.063652 3.774414 3.530844 18 H 4.042766 5.102170 5.932226 5.610744 4.022545 19 H 4.918004 1.801863 5.560219 3.721722 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.637727 0.000000 13 H 4.571656 2.494537 0.000000 14 H 1.081950 3.719634 5.560603 0.000000 15 S 3.774944 5.384687 6.133842 3.485460 0.000000 16 O 3.064282 4.901691 6.187912 2.710977 1.409536 17 O 4.677255 5.715239 5.904393 4.623246 1.407827 18 H 1.080754 2.438557 4.764041 1.800653 4.569921 19 H 2.703237 4.920129 6.000684 2.094143 3.000067 16 17 18 19 16 O 0.000000 17 O 2.628291 0.000000 18 H 3.634270 5.464848 0.000000 19 H 3.090063 3.992297 3.725432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980178 0.6903713 0.5982193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3272547973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126805513866E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=6.65D-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 -0.000011968 0.000001100 -0.000037195 2 6 0.000041780 0.000029063 -0.000097803 3 6 -0.000074764 0.000068374 -0.000019568 4 6 -0.000176348 0.000064844 0.000019866 5 6 -0.000258456 0.000015314 0.000152386 6 6 -0.000173710 -0.000034438 0.000128177 7 1 -0.000003385 0.000014855 0.000000419 8 1 0.000008705 0.000005107 -0.000006925 9 1 0.000010191 0.000019666 -0.000022421 10 6 -0.000101130 0.000133392 0.000024292 11 6 -0.000176442 0.000084660 -0.000048555 12 1 -0.000026475 -0.000015823 0.000028940 13 1 -0.000013800 -0.000009127 0.000022848 14 1 -0.000018294 0.000010001 -0.000017664 15 16 0.000421279 -0.000229376 -0.000089742 16 8 0.000492546 -0.000180468 0.000092722 17 8 0.000097780 0.000010296 -0.000136733 18 1 -0.000019509 0.000001922 0.000002030 19 1 -0.000018002 0.000010638 0.000004926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492546 RMS 0.000120173 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 = 0.023905208 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 7.70982 # 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 -2.534365 -1.206125 -0.282180 2 6 0 -1.458096 -1.374850 0.510033 3 6 0 -0.644119 -0.239061 0.975310 4 6 0 -1.015955 1.110852 0.474593 5 6 0 -2.226763 1.210117 -0.357542 6 6 0 -2.937855 0.125040 -0.719405 7 1 0 0.659709 -1.421194 2.187839 8 1 0 -3.135734 -2.048007 -0.623385 9 1 0 -1.144524 -2.365055 0.841157 10 6 0 0.389996 -0.445878 1.811149 11 6 0 -0.284704 2.207939 0.734342 12 1 0 -2.513542 2.212421 -0.677121 13 1 0 -3.826329 0.198786 -1.344118 14 1 0 0.633555 2.199263 1.306525 15 16 0 2.231306 -0.377950 -0.432041 16 8 0 2.279965 1.028050 -0.516232 17 8 0 1.855153 -1.459915 -1.250276 18 1 0 -0.539347 3.192338 0.368158 19 1 0 0.997623 0.348405 2.220282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467696 1.472772 0.000000 4 C 2.871699 2.524967 1.487025 0.000000 5 C 2.436909 2.832947 2.526139 1.472535 0.000000 6 C 1.458070 2.439441 2.875040 2.468027 1.346844 7 H 4.043434 2.702273 2.137202 3.486304 4.662026 8 H 1.089417 2.133599 3.469330 3.959471 3.392974 9 H 2.129945 1.090173 2.188208 3.497546 3.923007 10 C 3.675853 2.443631 1.345658 2.487265 3.780605 11 C 4.213090 3.776710 2.484966 1.343800 2.441200 12 H 3.441346 3.923239 3.497861 2.186931 1.090406 13 H 2.184183 3.394515 3.962059 3.469550 2.134182 14 H 4.914913 4.217071 2.772649 2.144209 3.453831 15 S 4.839417 3.936114 3.204371 3.685542 4.733064 16 O 5.312635 4.560728 3.518598 3.442627 4.513195 17 O 4.502165 3.752804 3.562313 4.222236 4.958637 18 H 4.873347 4.660840 3.486275 2.138006 2.702446 19 H 4.599328 3.453276 2.142519 2.771868 4.217155 6 7 8 9 10 6 C 0.000000 7 H 4.877026 0.000000 8 H 2.184149 4.764584 0.000000 9 H 3.442668 2.441246 2.492051 0.000000 10 C 4.219508 1.079760 4.574335 2.641757 0.000000 11 C 3.673019 4.021838 5.299516 4.654351 2.942359 12 H 2.130490 5.610764 4.305956 5.013249 4.657099 13 H 1.088618 5.934946 2.458547 4.305901 5.305534 14 H 4.600192 3.726273 5.997616 4.920481 2.703838 15 S 5.201520 3.228319 5.624128 4.118962 2.902919 16 O 5.299279 3.991995 6.229237 5.008272 3.340831 17 O 5.076104 3.640222 5.064365 3.767152 3.542214 18 H 4.042766 5.102318 5.931745 5.610222 4.022750 19 H 4.917280 1.801866 5.560024 3.722049 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.638175 0.000000 13 H 4.571630 2.494598 0.000000 14 H 1.081974 3.720113 5.560430 0.000000 15 S 3.791778 5.411438 6.153003 3.495347 0.000000 16 O 3.087653 4.940276 6.217708 2.721186 1.409359 17 O 4.687307 5.735856 5.919402 4.628079 1.407709 18 H 1.080729 2.439322 4.764189 1.800674 4.589531 19 H 2.703747 4.919124 5.999820 2.095990 3.014032 16 17 18 19 16 O 0.000000 17 O 2.628546 0.000000 18 H 3.662623 5.476898 0.000000 19 H 3.097552 4.006264 3.725667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987545 0.6863887 0.5946007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0586405628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000520 0.000250 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127394381186E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 -0.000016142 0.000005825 -0.000030893 2 6 0.000036472 0.000026445 -0.000097114 3 6 -0.000066565 0.000059863 -0.000024725 4 6 -0.000158846 0.000059890 0.000009790 5 6 -0.000239171 0.000014720 0.000148215 6 6 -0.000167875 -0.000033809 0.000129681 7 1 -0.000003034 0.000013511 -0.000000321 8 1 0.000007197 0.000005688 -0.000006072 9 1 0.000008509 0.000020731 -0.000022553 10 6 -0.000091539 0.000118944 0.000015256 11 6 -0.000148953 0.000069337 -0.000066749 12 1 -0.000023324 -0.000017005 0.000028810 13 1 -0.000012010 -0.000009148 0.000024139 14 1 -0.000017837 0.000008080 -0.000020892 15 16 0.000389682 -0.000205744 -0.000069564 16 8 0.000441228 -0.000166834 0.000103038 17 8 0.000095315 0.000019577 -0.000123945 18 1 -0.000016280 0.000001047 0.000000080 19 1 -0.000016828 0.000008883 0.000003818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441228 RMS 0.000110202 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 = 0.027831660 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 7.97563 # 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 -2.535418 -1.206996 -0.283654 2 6 0 -1.455958 -1.373677 0.504618 3 6 0 -0.647511 -0.235533 0.973867 4 6 0 -1.024146 1.113855 0.475208 5 6 0 -2.240340 1.211140 -0.349371 6 6 0 -2.947942 0.124195 -0.712445 7 1 0 0.657875 -1.414267 2.187995 8 1 0 -3.132871 -2.050495 -0.627699 9 1 0 -1.135730 -2.363755 0.829691 10 6 0 0.385132 -0.439539 1.812056 11 6 0 -0.292556 2.211814 0.730005 12 1 0 -2.533796 2.213481 -0.662654 13 1 0 -3.840176 0.196356 -1.331973 14 1 0 0.629741 2.204152 1.295727 15 16 0 2.239446 -0.382720 -0.433119 16 8 0 2.298063 1.023071 -0.511594 17 8 0 1.859004 -1.459651 -1.255808 18 1 0 -0.551115 3.195980 0.366015 19 1 0 0.989051 0.356554 2.223155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467648 1.472804 0.000000 4 C 2.871613 2.524904 1.487066 0.000000 5 C 2.436959 2.832990 2.526050 1.472590 0.000000 6 C 1.458118 2.439443 2.874898 2.467982 1.346838 7 H 4.043405 2.702535 2.137183 3.486293 4.661613 8 H 1.089408 2.133603 3.469310 3.959322 3.392984 9 H 2.129966 1.090171 2.188258 3.497410 3.923038 10 C 3.675677 2.443690 1.345560 2.487220 3.780160 11 C 4.212623 3.776248 2.484949 1.343749 2.441365 12 H 3.441410 3.923259 3.497705 2.186995 1.090390 13 H 2.184208 3.394491 3.961885 3.469543 2.134190 14 H 4.914122 4.216261 2.772549 2.144141 3.453952 15 S 4.847793 3.939208 3.214934 3.703489 4.755616 16 O 5.328010 4.568343 3.530876 3.466856 4.545194 17 O 4.507756 3.754392 3.571069 4.234608 4.975879 18 H 4.872958 4.660442 3.486267 2.137972 2.702748 19 H 4.598984 3.453279 2.142341 2.771604 4.216299 6 7 8 9 10 6 C 0.000000 7 H 4.876611 0.000000 8 H 2.184183 4.764732 0.000000 9 H 3.442702 2.442035 2.492126 0.000000 10 C 4.219039 1.079729 4.574268 2.642095 0.000000 11 C 3.672859 4.022129 5.298870 4.653677 2.942749 12 H 2.130519 5.610126 4.305996 5.013260 4.656484 13 H 1.088624 5.934370 2.458581 4.305925 5.304951 14 H 4.599869 3.726915 5.996569 4.919334 2.704724 15 S 5.219577 3.230433 5.628599 4.112299 2.912477 16 O 5.326245 3.989814 6.241421 5.006053 3.346324 17 O 5.090240 3.647540 5.065810 3.759673 3.553127 18 H 4.042736 5.102514 5.931141 5.609583 4.023008 19 H 4.916468 1.801866 5.559811 3.722434 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.638684 0.000000 13 H 4.571589 2.494676 0.000000 14 H 1.082004 3.720660 5.560234 0.000000 15 S 3.807296 5.438455 6.172931 3.503137 0.000000 16 O 3.109017 4.978630 6.247756 2.728491 1.409199 17 O 4.695990 5.756772 5.935387 4.630861 1.407599 18 H 1.080705 2.440182 4.764328 1.800697 4.607921 19 H 2.704442 4.917980 5.998836 2.098296 3.027508 16 17 18 19 16 O 0.000000 17 O 2.628790 0.000000 18 H 3.689112 5.487612 0.000000 19 H 3.104289 4.019776 3.726047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000655 0.6824633 0.5910194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8029612939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127937215890E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000019942 0.000010186 -0.000024955 2 6 0.000030726 0.000023842 -0.000096721 3 6 -0.000059326 0.000052012 -0.000029170 4 6 -0.000142512 0.000056509 0.000000465 5 6 -0.000220734 0.000014554 0.000145084 6 6 -0.000162557 -0.000033454 0.000131215 7 1 -0.000002792 0.000012208 -0.000000882 8 1 0.000005757 0.000006140 -0.000005324 9 1 0.000006793 0.000021776 -0.000022724 10 6 -0.000083445 0.000105609 0.000007703 11 6 -0.000123971 0.000053950 -0.000083964 12 1 -0.000020226 -0.000018144 0.000028822 13 1 -0.000010014 -0.000009234 0.000025557 14 1 -0.000018082 0.000006114 -0.000024247 15 16 0.000361379 -0.000184266 -0.000051880 16 8 0.000394498 -0.000153461 0.000112276 17 8 0.000093526 0.000028096 -0.000112355 18 1 -0.000013305 0.000000261 -0.000001745 19 1 -0.000015771 0.000007302 0.000002843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394498 RMS 0.000101493 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 = 0.032489193 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.24143 # 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 -2.536843 -1.207755 -0.284937 2 6 0 -1.453877 -1.372551 0.498890 3 6 0 -0.650771 -0.232204 0.972042 4 6 0 -1.032022 1.116656 0.475363 5 6 0 -2.254061 1.212145 -0.340837 6 6 0 -2.958498 0.123463 -0.704840 7 1 0 0.656024 -1.407676 2.187778 8 1 0 -3.130577 -2.052739 -0.631734 9 1 0 -1.126904 -2.362496 0.817575 10 6 0 0.380357 -0.433514 1.812593 11 6 0 -0.299472 2.215260 0.724292 12 1 0 -2.554230 2.214528 -0.647494 13 1 0 -3.854821 0.194144 -1.318616 14 1 0 0.627273 2.208410 1.282783 15 16 0 2.247608 -0.387326 -0.433883 16 8 0 2.315519 1.018235 -0.506173 17 8 0 1.863068 -1.459030 -1.261301 18 1 0 -0.561778 3.199175 0.362379 19 1 0 0.980548 0.364317 2.225776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467582 1.472835 0.000000 4 C 2.871485 2.524811 1.487100 0.000000 5 C 2.437008 2.833036 2.525932 1.472643 0.000000 6 C 1.458168 2.439449 2.874724 2.467918 1.346834 7 H 4.043351 2.702824 2.137163 3.486276 4.661110 8 H 1.089398 2.133610 3.469277 3.959124 3.392989 9 H 2.129997 1.090166 2.188311 3.497229 3.923068 10 C 3.675478 2.443772 1.345466 2.487173 3.779631 11 C 4.212054 3.775692 2.484929 1.343699 2.441547 12 H 3.441478 3.923278 3.497506 2.187063 1.090372 13 H 2.184235 3.394466 3.961670 3.469522 2.134201 14 H 4.913202 4.215324 2.772463 2.144089 3.454095 15 S 4.856569 3.942299 3.225103 3.720842 4.778283 16 O 5.343163 4.575408 3.542258 3.489862 4.576680 17 O 4.513938 3.756045 3.579429 4.246376 4.993314 18 H 4.872467 4.659953 3.486254 2.137938 2.703076 19 H 4.598601 3.453299 2.142170 2.771354 4.215330 6 7 8 9 10 6 C 0.000000 7 H 4.876105 0.000000 8 H 2.184218 4.764882 0.000000 9 H 3.442743 2.442942 2.492219 0.000000 10 C 4.218489 1.079698 4.574198 2.642511 0.000000 11 C 3.672663 4.022491 5.298092 4.652870 2.943225 12 H 2.130557 5.609355 4.306041 5.013266 4.655745 13 H 1.088629 5.933663 2.458622 4.305956 5.304259 14 H 4.599501 3.727724 5.995349 4.918001 2.705814 15 S 5.238117 3.232238 5.633615 4.105457 2.921543 16 O 5.353069 3.987022 6.253528 5.003192 3.350986 17 O 5.105040 3.654550 5.068070 3.752054 3.563557 18 H 4.042676 5.102764 5.930395 5.608811 4.023328 19 H 4.915548 1.801865 5.559575 3.722888 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.639267 0.000000 13 H 4.571530 2.494773 0.000000 14 H 1.082043 3.721286 5.560011 0.000000 15 S 3.821314 5.465613 6.193586 3.508601 0.000000 16 O 3.128114 5.016528 6.277921 2.732592 1.409056 17 O 4.703144 5.777916 5.952355 4.631379 1.407494 18 H 1.080682 2.441156 4.764461 1.800722 4.624897 19 H 2.705347 4.916668 5.997706 2.101123 3.040427 16 17 18 19 16 O 0.000000 17 O 2.629025 0.000000 18 H 3.713451 5.496825 0.000000 19 H 3.110193 4.032758 3.726586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5019715 0.6786087 0.5874932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5615432150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 -0.000052 -0.000078 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128440601684E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.84D-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 -0.000023399 0.000014141 -0.000019253 2 6 0.000024596 0.000021273 -0.000096661 3 6 -0.000052956 0.000044856 -0.000033049 4 6 -0.000127187 0.000054821 -0.000008169 5 6 -0.000203098 0.000014789 0.000142932 6 6 -0.000157797 -0.000033242 0.000132824 7 1 -0.000002639 0.000010941 -0.000001298 8 1 0.000004383 0.000006452 -0.000004660 9 1 0.000005068 0.000022744 -0.000022917 10 6 -0.000076590 0.000093346 0.000001322 11 6 -0.000101596 0.000038319 -0.000100310 12 1 -0.000017202 -0.000019187 0.000028940 13 1 -0.000007824 -0.000009354 0.000027100 14 1 -0.000019050 0.000004082 -0.000027719 15 16 0.000336226 -0.000164884 -0.000036308 16 8 0.000352134 -0.000140463 0.000120674 17 8 0.000092342 0.000035916 -0.000101962 18 1 -0.000010602 -0.000000458 -0.000003464 19 1 -0.000014807 0.000005906 0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352134 RMS 0.000094024 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 = 0.037923583 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 8.50721 # 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 -2.538670 -1.208393 -0.286007 2 6 0 -1.451893 -1.371488 0.492870 3 6 0 -0.653887 -0.229111 0.969833 4 6 0 -1.039517 1.119224 0.475028 5 6 0 -2.267845 1.213132 -0.331954 6 6 0 -2.969486 0.122859 -0.696583 7 1 0 0.654120 -1.401484 2.187216 8 1 0 -3.128920 -2.054711 -0.635455 9 1 0 -1.118135 -2.361297 0.804844 10 6 0 0.375674 -0.427863 1.812765 11 6 0 -0.305356 2.218217 0.717135 12 1 0 -2.574713 2.215565 -0.631665 13 1 0 -3.870219 0.192184 -1.304033 14 1 0 0.626241 2.211944 1.267597 15 16 0 2.255761 -0.391730 -0.434325 16 8 0 2.332207 1.013592 -0.499958 17 8 0 1.867352 -1.458033 -1.266731 18 1 0 -0.571200 3.201871 0.357167 19 1 0 0.972150 0.371620 2.228127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467495 1.472865 0.000000 4 C 2.871313 2.524683 1.487128 0.000000 5 C 2.437056 2.833086 2.525782 1.472694 0.000000 6 C 1.458220 2.439459 2.874513 2.467833 1.346830 7 H 4.043269 2.703146 2.137139 3.486254 4.660506 8 H 1.089387 2.133619 3.469229 3.958869 3.392987 9 H 2.130039 1.090158 2.188370 3.496997 3.923097 10 C 3.675251 2.443881 1.345375 2.487124 3.779005 11 C 4.211371 3.775027 2.484904 1.343649 2.441751 12 H 3.441550 3.923297 3.497258 2.187135 1.090352 13 H 2.184265 3.394440 3.961406 3.469486 2.134215 14 H 4.912133 4.214241 2.772389 2.144050 3.454261 15 S 4.865748 3.945418 3.234835 3.737481 4.800946 16 O 5.358025 4.581892 3.552655 3.511450 4.607442 17 O 4.520749 3.757802 3.587354 4.257448 5.010867 18 H 4.871862 4.659362 3.486236 2.137903 2.703438 19 H 4.598170 3.453336 2.142004 2.771114 4.214229 6 7 8 9 10 6 C 0.000000 7 H 4.875494 0.000000 8 H 2.184254 4.765036 0.000000 9 H 3.442792 2.443988 2.492331 0.000000 10 C 4.217845 1.079668 4.574122 2.643017 0.000000 11 C 3.672427 4.022931 5.297162 4.651909 2.943798 12 H 2.130606 5.608431 4.306091 5.013267 4.654862 13 H 1.088632 5.932810 2.458669 4.305995 5.303441 14 H 4.599080 3.728718 5.993929 4.916454 2.707133 15 S 5.257071 3.233781 5.639216 4.098525 2.930093 16 O 5.379593 3.983652 6.265521 4.999725 3.354774 17 O 5.120478 3.661268 5.071220 3.744388 3.573465 18 H 4.042584 5.103075 5.929493 5.607887 4.023718 19 H 4.914500 1.801864 5.559313 3.723421 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.639934 0.000000 13 H 4.571453 2.494892 0.000000 14 H 1.082091 3.722005 5.559754 0.000000 15 S 3.833667 5.492761 6.214900 3.511551 0.000000 16 O 3.144705 5.053706 6.308037 2.733243 1.408930 17 O 4.708630 5.799187 5.970287 4.629460 1.407396 18 H 1.080660 2.442264 4.764591 1.800751 4.640274 19 H 2.706481 4.915159 5.996406 2.104534 3.052705 16 17 18 19 16 O 0.000000 17 O 2.629251 0.000000 18 H 3.735371 5.504388 0.000000 19 H 3.115178 4.045126 3.727297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044858 0.6748410 0.5840421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3357732085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 -0.000059 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128910934537E-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=6.22D-05 Max=7.77D-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 -0.000026533 0.000017644 -0.000013711 2 6 0.000018124 0.000018760 -0.000096902 3 6 -0.000047346 0.000038426 -0.000036499 4 6 -0.000112735 0.000054852 -0.000016132 5 6 -0.000186279 0.000015367 0.000141637 6 6 -0.000153586 -0.000033015 0.000134518 7 1 -0.000002545 0.000009708 -0.000001611 8 1 0.000003075 0.000006613 -0.000004054 9 1 0.000003364 0.000023560 -0.000023106 10 6 -0.000070740 0.000082113 -0.000004174 11 6 -0.000081908 0.000022340 -0.000115847 12 1 -0.000014287 -0.000020063 0.000029119 13 1 -0.000005473 -0.000009478 0.000028738 14 1 -0.000020699 0.000001976 -0.000031265 15 16 0.000314078 -0.000147488 -0.000022536 16 8 0.000313868 -0.000127971 0.000128448 17 8 0.000091707 0.000043083 -0.000092748 18 1 -0.000008178 -0.000001132 -0.000005092 19 1 -0.000013906 0.000004707 0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314078 RMS 0.000087762 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 = 0.044285737 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 8.77298 # 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 -2.540922 -1.208901 -0.286842 2 6 0 -1.450051 -1.370503 0.486591 3 6 0 -0.656848 -0.226292 0.967245 4 6 0 -1.046567 1.121532 0.474184 5 6 0 -2.281597 1.214100 -0.322753 6 6 0 -2.980851 0.122398 -0.687686 7 1 0 0.652136 -1.395752 2.186333 8 1 0 -3.127965 -2.056384 -0.638820 9 1 0 -1.109523 -2.360177 0.791561 10 6 0 0.371094 -0.422643 1.812573 11 6 0 -0.310137 2.220634 0.708504 12 1 0 -2.595088 2.216598 -0.615223 13 1 0 -3.886288 0.190506 -1.288244 14 1 0 0.626688 2.214668 1.250140 15 16 0 2.263870 -0.395893 -0.434440 16 8 0 2.347997 1.009195 -0.492957 17 8 0 1.871857 -1.456647 -1.272072 18 1 0 -0.579276 3.204024 0.350335 19 1 0 0.963908 0.378393 2.230178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467385 1.472895 0.000000 4 C 2.871092 2.524519 1.487152 0.000000 5 C 2.437103 2.833140 2.525597 1.472745 0.000000 6 C 1.458277 2.439473 2.874261 2.467724 1.346828 7 H 4.043158 2.703508 2.137112 3.486225 4.659789 8 H 1.089375 2.133630 3.469165 3.958554 3.392979 9 H 2.130092 1.090146 2.188433 3.496711 3.923125 10 C 3.674993 2.444021 1.345286 2.487071 3.778269 11 C 4.210560 3.774244 2.484875 1.343600 2.441978 12 H 3.441629 3.923315 3.496955 2.187212 1.090329 13 H 2.184297 3.394412 3.961090 3.469434 2.134233 14 H 4.910895 4.212993 2.772324 2.144024 3.454454 15 S 4.875325 3.948592 3.244084 3.753289 4.823466 16 O 5.372519 4.587772 3.561982 3.531438 4.637252 17 O 4.528208 3.759706 3.594810 4.267741 5.028447 18 H 4.871135 4.658661 3.486212 2.137867 2.703838 19 H 4.597686 3.453394 2.141843 2.770880 4.212976 6 7 8 9 10 6 C 0.000000 7 H 4.874768 0.000000 8 H 2.184290 4.765196 0.000000 9 H 3.442850 2.445189 2.492467 0.000000 10 C 4.217096 1.079640 4.574041 2.643620 0.000000 11 C 3.672145 4.023455 5.296067 4.650778 2.944479 12 H 2.130666 5.607339 4.306146 5.013263 4.653818 13 H 1.088634 5.931795 2.458723 4.306041 5.302482 14 H 4.598598 3.729911 5.992285 4.914665 2.708703 15 S 5.276349 3.235097 5.645431 4.091610 2.938093 16 O 5.405641 3.979737 6.277358 4.995708 3.357645 17 O 5.136503 3.667696 5.075324 3.736787 3.582805 18 H 4.042458 5.103451 5.928418 5.606797 4.024185 19 H 4.913307 1.801864 5.559021 3.724043 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.640695 0.000000 13 H 4.571354 2.495036 0.000000 14 H 1.082149 3.722825 5.559458 0.000000 15 S 3.844222 5.519717 6.236769 3.511867 0.000000 16 O 3.158602 5.089879 6.337905 2.730286 1.408820 17 O 4.712342 5.820462 5.989124 4.624992 1.407302 18 H 1.080638 2.443524 4.764720 1.800785 4.653897 19 H 2.707865 4.913426 5.994913 2.108577 3.064247 16 17 18 19 16 O 0.000000 17 O 2.629468 0.000000 18 H 3.754644 5.510182 0.000000 19 H 3.119147 4.056784 3.728193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076102 0.6711778 0.5806868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1269523446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000476 0.000181 -0.000091 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129354311352E-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=1.81D-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 -0.000029396 0.000020633 -0.000008253 2 6 0.000011415 0.000016345 -0.000097386 3 6 -0.000042445 0.000032727 -0.000039629 4 6 -0.000099041 0.000056453 -0.000023469 5 6 -0.000170305 0.000016186 0.000141011 6 6 -0.000149919 -0.000032583 0.000136316 7 1 -0.000002500 0.000008517 -0.000001845 8 1 0.000001835 0.000006620 -0.000003483 9 1 0.000001719 0.000024144 -0.000023253 10 6 -0.000065642 0.000071838 -0.000009058 11 6 -0.000064925 0.000006067 -0.000130569 12 1 -0.000011524 -0.000020700 0.000029293 13 1 -0.000003025 -0.000009560 0.000030417 14 1 -0.000022924 -0.000000192 -0.000034781 15 16 0.000294787 -0.000131901 -0.000010298 16 8 0.000279405 -0.000116175 0.000135768 17 8 0.000091556 0.000049661 -0.000084665 18 1 -0.000006039 -0.000001786 -0.000006646 19 1 -0.000013032 0.000003707 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294787 RMS 0.000082662 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 = 0.051110371 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.03874 # 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 -2.543612 -1.209272 -0.287418 2 6 0 -1.448394 -1.369609 0.480101 3 6 0 -0.659641 -0.223777 0.964293 4 6 0 -1.053121 1.123557 0.472821 5 6 0 -2.295211 1.215050 -0.313285 6 6 0 -2.992520 0.122093 -0.678182 7 1 0 0.650065 -1.390530 2.185144 8 1 0 -3.127765 -2.057740 -0.641788 9 1 0 -1.101176 -2.359149 0.777817 10 6 0 0.366638 -0.417902 1.812012 11 6 0 -0.313783 2.222470 0.698415 12 1 0 -2.615183 2.217630 -0.598257 13 1 0 -3.902920 0.189136 -1.271309 14 1 0 0.628600 2.216520 1.230463 15 16 0 2.271898 -0.399783 -0.434232 16 8 0 2.362777 1.005084 -0.485195 17 8 0 1.876575 -1.454870 -1.277300 18 1 0 -0.585944 3.205603 0.341887 19 1 0 0.955884 0.384578 2.231885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467251 1.472924 0.000000 4 C 2.870822 2.524316 1.487172 0.000000 5 C 2.437151 2.833200 2.525374 1.472794 0.000000 6 C 1.458337 2.439492 2.873965 2.467592 1.346827 7 H 4.043017 2.703912 2.137082 3.486190 4.658953 8 H 1.089363 2.133645 3.469085 3.958175 3.392965 9 H 2.130157 1.090131 2.188502 3.496366 3.923152 10 C 3.674701 2.444192 1.345199 2.487015 3.777414 11 C 4.209614 3.773333 2.484841 1.343548 2.442230 12 H 3.441715 3.923333 3.496595 2.187292 1.090303 13 H 2.184332 3.394381 3.960717 3.469365 2.134254 14 H 4.909475 4.211565 2.772267 2.144009 3.454674 15 S 4.885280 3.951853 3.252810 3.768165 4.845699 16 O 5.386571 4.593038 3.570172 3.549675 4.665886 17 O 4.536324 3.761801 3.601766 4.277187 5.045948 18 H 4.870278 4.657842 3.486182 2.137829 2.704283 19 H 4.597143 3.453473 2.141684 2.770649 4.211555 6 7 8 9 10 6 C 0.000000 7 H 4.873919 0.000000 8 H 2.184328 4.765365 0.000000 9 H 3.442917 2.446555 2.492627 0.000000 10 C 4.216231 1.079612 4.573953 2.644329 0.000000 11 C 3.671816 4.024070 5.294793 4.649466 2.945274 12 H 2.130739 5.606067 4.306208 5.013254 4.652600 13 H 1.088634 5.930606 2.458784 4.306095 5.301367 14 H 4.598050 3.731312 5.990401 4.912613 2.710536 15 S 5.295844 3.236210 5.652279 4.084826 2.945498 16 O 5.431034 3.975307 6.288996 4.991216 3.359558 17 O 5.153041 3.673824 5.080427 3.729373 3.591526 18 H 4.042299 5.103896 5.927162 5.605530 4.024732 19 H 4.911953 1.801866 5.558696 3.724762 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.641557 0.000000 13 H 4.571232 2.495206 0.000000 14 H 1.082218 3.723755 5.559121 0.000000 15 S 3.852901 5.546289 6.259066 3.509514 0.000000 16 O 3.169690 5.124758 6.367316 2.723680 1.408726 17 O 4.714228 5.841596 6.008773 4.617946 1.407214 18 H 1.080617 2.444948 4.764851 1.800824 4.665665 19 H 2.709508 4.911447 5.993209 2.113285 3.074947 16 17 18 19 16 O 0.000000 17 O 2.629676 0.000000 18 H 3.771114 5.514143 0.000000 19 H 3.122003 4.067631 3.729277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113338 0.6676357 0.5774468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9361209123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000459 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129776379756E-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 -0.000032049 0.000023052 -0.000002819 2 6 0.000004537 0.000014056 -0.000097975 3 6 -0.000038178 0.000027754 -0.000042558 4 6 -0.000086075 0.000059290 -0.000030194 5 6 -0.000155262 0.000017121 0.000140801 6 6 -0.000146727 -0.000031761 0.000138165 7 1 -0.000002477 0.000007377 -0.000002040 8 1 0.000000676 0.000006481 -0.000002926 9 1 0.000000176 0.000024421 -0.000023319 10 6 -0.000061066 0.000062440 -0.000013564 11 6 -0.000050576 -0.000010274 -0.000144412 12 1 -0.000008974 -0.000021031 0.000029398 13 1 -0.000000571 -0.000009559 0.000032059 14 1 -0.000025527 -0.000002378 -0.000038131 15 16 0.000278175 -0.000117899 0.000000677 16 8 0.000248444 -0.000105208 0.000142729 17 8 0.000091821 0.000055646 -0.000077688 18 1 -0.000004192 -0.000002438 -0.000008113 19 1 -0.000012154 0.000002910 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278175 RMS 0.000078647 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 = 0.058151250 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.30449 # 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 -2.546746 -1.209501 -0.287714 2 6 0 -1.446965 -1.368815 0.473459 3 6 0 -0.662260 -0.221585 0.960996 4 6 0 -1.059141 1.125287 0.470946 5 6 0 -2.308579 1.215981 -0.303612 6 6 0 -3.004408 0.121953 -0.668124 7 1 0 0.647913 -1.385856 2.183654 8 1 0 -3.128358 -2.058765 -0.644310 9 1 0 -1.093199 -2.358228 0.763727 10 6 0 0.362336 -0.413674 1.811074 11 6 0 -0.316306 2.223706 0.686937 12 1 0 -2.634825 2.218667 -0.580886 13 1 0 -3.919985 0.188093 -1.253329 14 1 0 0.631899 2.217465 1.208702 15 16 0 2.279812 -0.403378 -0.433709 16 8 0 2.376462 1.001293 -0.476719 17 8 0 1.881494 -1.452711 -1.282391 18 1 0 -0.591195 3.206592 0.331887 19 1 0 0.948154 0.390134 2.233197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467092 1.472953 0.000000 4 C 2.870500 2.524076 1.487188 0.000000 5 C 2.437199 2.833265 2.525113 1.472842 0.000000 6 C 1.458401 2.439514 2.873623 2.467433 1.346828 7 H 4.042846 2.704362 2.137048 3.486150 4.657992 8 H 1.089349 2.133663 3.468987 3.957732 3.392944 9 H 2.130234 1.090111 2.188576 3.495963 3.923178 10 C 3.674372 2.444398 1.345113 2.486955 3.776436 11 C 4.208529 3.772290 2.484802 1.343495 2.442509 12 H 3.441808 3.923351 3.496175 2.187376 1.090273 13 H 2.184369 3.394346 3.960283 3.469277 2.134278 14 H 4.907865 4.209948 2.772214 2.144003 3.454920 15 S 4.895591 3.955236 3.260987 3.782040 4.867503 16 O 5.400121 4.597700 3.577189 3.566063 4.693151 17 O 4.545090 3.764132 3.608205 4.285744 5.063264 18 H 4.869288 4.656902 3.486148 2.137788 2.704774 19 H 4.596537 3.453574 2.141525 2.770417 4.209957 6 7 8 9 10 6 C 0.000000 7 H 4.872943 0.000000 8 H 2.184367 4.765544 0.000000 9 H 3.442994 2.448096 2.492813 0.000000 10 C 4.215245 1.079586 4.573858 2.645148 0.000000 11 C 3.671437 4.024775 5.293336 4.647964 2.946187 12 H 2.130824 5.604608 4.306276 5.013238 4.651201 13 H 1.088632 5.929237 2.458851 4.306156 5.300091 14 H 4.597431 3.732922 5.988265 4.910288 2.712639 15 S 5.315441 3.237120 5.659766 4.078296 2.952265 16 O 5.455606 3.970383 6.300403 4.986344 3.360480 17 O 5.170003 3.679628 5.086557 3.722279 3.599578 18 H 4.042106 5.104410 5.925718 5.604080 4.025363 19 H 4.910431 1.801871 5.558336 3.725582 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.642524 0.000000 13 H 4.571088 2.495404 0.000000 14 H 1.082299 3.724797 5.558739 0.000000 15 S 3.859696 5.572292 6.281647 3.504562 0.000000 16 O 3.177954 5.158086 6.396066 2.713525 1.408649 17 O 4.714300 5.862445 6.029116 4.608387 1.407131 18 H 1.080597 2.446544 4.764985 1.800870 4.675543 19 H 2.711414 4.909209 5.991281 2.118666 3.084698 16 17 18 19 16 O 0.000000 17 O 2.629874 0.000000 18 H 3.784729 5.516266 0.000000 19 H 3.123655 4.077568 3.730550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156322 0.6642284 0.5743377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7638682999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000440 0.000133 -0.000153 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130182165776E-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=6.36D-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=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-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 -0.000034572 0.000024871 0.000002607 2 6 -0.000002401 0.000011928 -0.000098510 3 6 -0.000034505 0.000023459 -0.000045373 4 6 -0.000073862 0.000062873 -0.000036348 5 6 -0.000141258 0.000018030 0.000140709 6 6 -0.000143916 -0.000030407 0.000139995 7 1 -0.000002457 0.000006300 -0.000002230 8 1 -0.000000400 0.000006219 -0.000002356 9 1 -0.000001232 0.000024341 -0.000023265 10 6 -0.000056785 0.000053828 -0.000017902 11 6 -0.000038714 -0.000026279 -0.000157207 12 1 -0.000006697 -0.000021015 0.000029380 13 1 0.000001784 -0.000009436 0.000033582 14 1 -0.000028274 -0.000004510 -0.000041144 15 16 0.000264003 -0.000105224 0.000010547 16 8 0.000220693 -0.000095289 0.000149350 17 8 0.000092463 0.000061102 -0.000071692 18 1 -0.000002622 -0.000003099 -0.000009486 19 1 -0.000011248 0.000002309 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264003 RMS 0.000075604 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 = 0.064884558 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.57025 # 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 -2.550322 -1.209588 -0.287709 2 6 0 -1.445803 -1.368125 0.466730 3 6 0 -0.664701 -0.219725 0.957377 4 6 0 -1.064612 1.126720 0.468578 5 6 0 -2.321608 1.216898 -0.293806 6 6 0 -3.016430 0.121981 -0.657578 7 1 0 0.645706 -1.381745 2.181858 8 1 0 -3.129768 -2.059455 -0.646344 9 1 0 -1.085694 -2.357417 0.749419 10 6 0 0.358225 -0.409975 1.809742 11 6 0 -0.317767 2.224341 0.674186 12 1 0 -2.653857 2.219712 -0.563247 13 1 0 -3.937341 0.187385 -1.234428 14 1 0 0.636447 2.217499 1.185067 15 16 0 2.287586 -0.406667 -0.432888 16 8 0 2.389007 0.997836 -0.467590 17 8 0 1.886600 -1.450189 -1.287332 18 1 0 -0.595080 3.206997 0.320449 19 1 0 0.940795 0.395043 2.234049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466907 1.472982 0.000000 4 C 2.870128 2.523799 1.487201 0.000000 5 C 2.437248 2.833336 2.524814 1.472888 0.000000 6 C 1.458470 2.439540 2.873234 2.467250 1.346830 7 H 4.042646 2.704858 2.137010 3.486103 4.656909 8 H 1.089335 2.133685 3.468873 3.957225 3.392918 9 H 2.130324 1.090087 2.188655 3.495501 3.923204 10 C 3.674007 2.444637 1.345028 2.486890 3.775333 11 C 4.207305 3.771116 2.484758 1.343438 2.442813 12 H 3.441909 3.923369 3.495696 2.187463 1.090241 13 H 2.184407 3.394306 3.959788 3.469171 2.134305 14 H 4.906066 4.208143 2.772163 2.144005 3.455193 15 S 4.906231 3.958776 3.268605 3.794885 4.888760 16 O 5.413136 4.601791 3.583031 3.580573 4.718907 17 O 4.554493 3.766746 3.614124 4.293406 5.080301 18 H 4.868167 4.655843 3.486108 2.137746 2.705311 19 H 4.595868 3.453697 2.141366 2.770180 4.208179 6 7 8 9 10 6 C 0.000000 7 H 4.871841 0.000000 8 H 2.184407 4.765734 0.000000 9 H 3.443080 2.449809 2.493025 0.000000 10 C 4.214137 1.079561 4.573755 2.646076 0.000000 11 C 3.671009 4.025570 5.291698 4.646276 2.947215 12 H 2.130923 5.602964 4.306352 5.013217 4.649621 13 H 1.088627 5.927689 2.458924 4.306223 5.298651 14 H 4.596743 3.734733 5.985881 4.907689 2.715004 15 S 5.335030 3.237814 5.667891 4.072137 2.958350 16 O 5.479230 3.964981 6.311565 4.981203 3.360394 17 O 5.187293 3.685075 5.093724 3.715637 3.606916 18 H 4.041881 5.104992 5.924091 5.602448 4.026074 19 H 4.908738 1.801882 5.557941 3.726503 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643593 0.000000 13 H 4.570921 2.495629 0.000000 14 H 1.082390 3.725951 5.558314 0.000000 15 S 3.864671 5.597564 6.304370 3.497183 0.000000 16 O 3.183487 5.189664 6.423982 2.700059 1.408587 17 O 4.712638 5.882876 6.050020 4.596474 1.407054 18 H 1.080576 2.448309 4.765125 1.800925 4.683572 19 H 2.713573 4.906711 5.989129 2.124696 3.093402 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 3.795546 5.516618 0.000000 19 H 3.124024 4.086508 3.732005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5204696 0.6609634 0.5713692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6101957895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze_IRC.chk" B after Tr= -0.000420 0.000109 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130575900858E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.000037039 0.000026102 0.000008040 2 6 -0.000009313 0.000010002 -0.000098808 3 6 -0.000031399 0.000019763 -0.000048142 4 6 -0.000062534 0.000066597 -0.000041970 5 6 -0.000128380 0.000018773 0.000140423 6 6 -0.000141389 -0.000028443 0.000141737 7 1 -0.000002431 0.000005308 -0.000002434 8 1 -0.000001382 0.000005861 -0.000001758 9 1 -0.000002480 0.000023893 -0.000023068 10 6 -0.000052590 0.000045914 -0.000022249 11 6 -0.000029127 -0.000041414 -0.000168719 12 1 -0.000004719 -0.000020647 0.000029177 13 1 0.000003953 -0.000009173 0.000034895 14 1 -0.000030898 -0.000006506 -0.000043643 15 16 0.000252024 -0.000093631 0.000019470 16 8 0.000195904 -0.000086547 0.000155552 17 8 0.000093417 0.000066031 -0.000066572 18 1 -0.000001323 -0.000003755 -0.000010745 19 1 -0.000010292 0.000001872 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252024 RMS 0.000073378 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 = 0.070830387 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.83603 # 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 -9.83603 2 -0.00761 -9.57025 3 -0.00757 -9.30449 4 -0.00753 -9.03874 5 -0.00748 -8.77298 6 -0.00744 -8.50721 7 -0.00739 -8.24143 8 -0.00733 -7.97563 9 -0.00727 -7.70982 10 -0.00721 -7.44399 11 -0.00714 -7.17816 12 -0.00706 -6.91231 13 -0.00698 -6.64646 14 -0.00688 -6.38060 15 -0.00678 -6.11473 16 -0.00667 -5.84887 17 -0.00655 -5.58300 18 -0.00642 -5.31714 19 -0.00627 -5.05127 20 -0.00611 -4.78541 21 -0.00593 -4.51955 22 -0.00574 -4.25368 23 -0.00552 -3.98782 24 -0.00529 -3.72195 25 -0.00502 -3.45609 26 -0.00473 -3.19022 27 -0.00442 -2.92436 28 -0.00407 -2.65849 29 -0.00368 -2.39263 30 -0.00327 -2.12676 31 -0.00282 -1.86090 32 -0.00234 -1.59504 33 -0.00184 -1.32917 34 -0.00134 -1.06331 35 -0.00086 -0.79746 36 -0.00044 -0.53162 37 -0.00012 -0.26581 38 0.00000 0.00000 39 -0.00018 0.26582 40 -0.00081 0.53159 41 -0.00209 0.79741 42 -0.00419 1.06325 43 -0.00726 1.32911 44 -0.01133 1.59497 45 -0.01629 1.86085 46 -0.02194 2.12672 47 -0.02802 2.39260 48 -0.03422 2.65847 49 -0.04025 2.92433 50 -0.04580 3.19014 51 -0.05061 3.45581 52 -0.05450 3.72112 53 -0.05745 3.98577 54 -0.05966 4.25024 55 -0.06133 4.51489 56 -0.06264 4.77957 57 -0.06371 5.04464 58 -0.06463 5.31009 59 -0.06543 5.57570 60 -0.06614 5.84137 61 -0.06677 6.10707 62 -0.06734 6.37278 63 -0.06784 6.63850 64 -0.06829 6.90425 65 -0.06870 7.17003 66 -0.06908 7.43582 67 -0.06941 7.70164 68 -0.06972 7.96748 69 -0.07000 8.23334 70 -0.07025 8.49920 71 -0.07047 8.76507 72 -0.07067 9.03095 73 -0.07085 9.29683 74 -0.07101 9.56272 75 -0.07115 9.82861 76 -0.07127 10.09450 77 -0.07138 10.36039 78 -0.07147 10.62627 79 -0.07155 10.89215 80 -0.07162 11.15802 81 -0.07167 11.42389 82 -0.07172 11.68976 83 -0.07176 11.95563 84 -0.07180 12.22151 -------------------------------------------------------------------------- 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 -2.550322 -1.209588 -0.287709 2 6 0 -1.445803 -1.368125 0.466730 3 6 0 -0.664701 -0.219725 0.957377 4 6 0 -1.064612 1.126720 0.468578 5 6 0 -2.321608 1.216898 -0.293806 6 6 0 -3.016430 0.121981 -0.657578 7 1 0 0.645706 -1.381745 2.181858 8 1 0 -3.129768 -2.059455 -0.646344 9 1 0 -1.085694 -2.357417 0.749419 10 6 0 0.358225 -0.409975 1.809742 11 6 0 -0.317767 2.224341 0.674186 12 1 0 -2.653857 2.219712 -0.563247 13 1 0 -3.937341 0.187385 -1.234428 14 1 0 0.636447 2.217499 1.185067 15 16 0 2.287586 -0.406667 -0.432888 16 8 0 2.389007 0.997836 -0.467590 17 8 0 1.886600 -1.450189 -1.287332 18 1 0 -0.595080 3.206997 0.320449 19 1 0 0.940795 0.395043 2.234049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466907 1.472982 0.000000 4 C 2.870128 2.523799 1.487201 0.000000 5 C 2.437248 2.833336 2.524814 1.472888 0.000000 6 C 1.458470 2.439540 2.873234 2.467250 1.346830 7 H 4.042646 2.704858 2.137010 3.486103 4.656909 8 H 1.089335 2.133685 3.468873 3.957225 3.392918 9 H 2.130324 1.090087 2.188655 3.495501 3.923204 10 C 3.674007 2.444637 1.345028 2.486890 3.775333 11 C 4.207305 3.771116 2.484758 1.343438 2.442813 12 H 3.441909 3.923369 3.495696 2.187463 1.090241 13 H 2.184407 3.394306 3.959788 3.469171 2.134305 14 H 4.906066 4.208143 2.772163 2.144005 3.455193 15 S 4.906231 3.958776 3.268605 3.794885 4.888760 16 O 5.413136 4.601791 3.583031 3.580573 4.718907 17 O 4.554493 3.766746 3.614124 4.293406 5.080301 18 H 4.868167 4.655843 3.486108 2.137746 2.705311 19 H 4.595868 3.453697 2.141366 2.770180 4.208179 6 7 8 9 10 6 C 0.000000 7 H 4.871841 0.000000 8 H 2.184407 4.765734 0.000000 9 H 3.443080 2.449809 2.493025 0.000000 10 C 4.214137 1.079561 4.573755 2.646076 0.000000 11 C 3.671009 4.025570 5.291698 4.646276 2.947215 12 H 2.130923 5.602964 4.306352 5.013217 4.649621 13 H 1.088627 5.927689 2.458924 4.306223 5.298651 14 H 4.596743 3.734733 5.985881 4.907689 2.715004 15 S 5.335030 3.237814 5.667891 4.072137 2.958350 16 O 5.479230 3.964981 6.311565 4.981203 3.360394 17 O 5.187293 3.685075 5.093724 3.715637 3.606916 18 H 4.041881 5.104992 5.924091 5.602448 4.026074 19 H 4.908738 1.801882 5.557941 3.726503 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643593 0.000000 13 H 4.570921 2.495629 0.000000 14 H 1.082390 3.725951 5.558314 0.000000 15 S 3.864671 5.597564 6.304370 3.497183 0.000000 16 O 3.183487 5.189664 6.423982 2.700059 1.408587 17 O 4.712638 5.882876 6.050020 4.596474 1.407054 18 H 1.080576 2.448309 4.765125 1.800925 4.683572 19 H 2.713573 4.906711 5.989129 2.124696 3.093402 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 3.795546 5.516618 0.000000 19 H 3.124024 4.086508 3.732005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5204696 0.6609634 0.5713692 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59298 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50840 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 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 -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 1 1 C 1S 0.00234 0.00302 0.32992 0.36984 0.18137 2 1PX 0.00159 0.00074 0.07404 0.00100 0.09879 3 1PY 0.00077 0.00146 0.08850 0.06952 -0.07103 4 1PZ 0.00071 0.00058 0.04565 -0.00208 0.07239 5 2 C 1S 0.00683 0.00339 0.34926 0.13147 0.37514 6 1PX 0.00339 -0.00023 -0.03234 -0.15696 0.02318 7 1PY 0.00278 0.00264 0.11109 -0.02186 0.01762 8 1PZ 0.00056 0.00041 -0.02675 -0.10602 0.02010 9 3 C 1S 0.01823 0.01250 0.40023 -0.30724 0.29362 10 1PX 0.00880 0.00233 -0.04882 -0.13805 0.05033 11 1PY 0.00034 0.00471 0.01947 -0.08326 -0.18910 12 1PZ -0.00164 0.00091 -0.04007 -0.09099 0.06340 13 4 C 1S 0.01040 0.01492 0.39358 -0.28285 -0.31949 14 1PX 0.00462 0.00379 -0.02571 -0.15566 0.04932 15 1PY -0.00272 0.00008 -0.06308 -0.05135 -0.18741 16 1PZ 0.00082 0.00117 -0.00887 -0.08684 0.06718 17 5 C 1S 0.00278 0.00643 0.34581 0.15448 -0.37248 18 1PX 0.00171 0.00240 0.04196 -0.12157 -0.04048 19 1PY -0.00092 -0.00100 -0.10522 -0.12269 -0.01891 20 1PZ 0.00075 0.00135 0.03142 -0.06581 -0.01728 21 6 C 1S 0.00169 0.00386 0.32764 0.37680 -0.15846 22 1PX 0.00118 0.00171 0.10529 0.04472 -0.02932 23 1PY -0.00002 0.00054 0.00384 -0.03977 -0.14288 24 1PZ 0.00061 0.00102 0.06583 0.03080 -0.00683 25 7 H 1S 0.00823 0.00230 0.06492 -0.11860 0.13662 26 8 H 1S 0.00045 0.00066 0.09679 0.14244 0.07287 27 9 H 1S 0.00315 0.00023 0.10889 0.02854 0.17155 28 10 C 1S 0.01958 0.01209 0.19476 -0.34391 0.29740 29 1PX 0.00284 0.00026 -0.08330 0.07207 -0.08074 30 1PY 0.00180 0.00568 0.02006 -0.04842 -0.03984 31 1PZ -0.01044 -0.00268 -0.07023 0.06827 -0.06102 32 11 C 1S 0.00741 0.01337 0.19023 -0.31913 -0.32478 33 1PX 0.00092 0.00090 -0.05625 0.02952 0.09151 34 1PY -0.00426 -0.00509 -0.09134 0.09948 0.05575 35 1PZ -0.00014 -0.00011 -0.01480 -0.00557 0.04146 36 12 H 1S 0.00074 0.00222 0.10787 0.03914 -0.17280 37 13 H 1S 0.00027 0.00096 0.09587 0.14473 -0.06313 38 14 H 1S 0.00597 0.00974 0.06774 -0.14234 -0.09754 39 15 S 1S 0.63527 0.00621 -0.01093 0.00346 0.00213 40 1PX -0.06369 0.09329 -0.01219 0.01764 -0.00939 41 1PY 0.06876 0.46091 -0.01291 0.00935 -0.00098 42 1PZ -0.18307 0.15317 0.00891 -0.01741 0.01424 43 1D 0 -0.03374 -0.03673 0.00193 -0.00192 0.00029 44 1D+1 0.02015 -0.01969 -0.00052 0.00106 -0.00111 45 1D-1 0.05588 -0.05392 -0.00008 0.00005 -0.00134 46 1D+2 -0.09150 -0.03021 0.00392 -0.00404 0.00174 47 1D-2 0.03653 -0.01517 -0.00093 0.00144 -0.00031 48 16 O 1S 0.44302 0.58855 -0.02883 0.02650 -0.00677 49 1PX -0.02906 -0.00701 -0.00367 0.00847 -0.00042 50 1PY -0.25538 -0.18138 0.01142 -0.00968 -0.00067 51 1PZ -0.02098 0.02181 0.00321 -0.00778 0.00237 52 17 O 1S 0.45506 -0.58057 0.00087 0.00363 -0.01258 53 1PX 0.06766 -0.05461 -0.00328 0.00489 -0.00439 54 1PY 0.21229 -0.11857 -0.00230 0.00255 -0.00285 55 1PZ 0.13713 -0.12052 0.00160 -0.00308 0.00210 56 18 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14546 57 19 H 1S 0.01080 0.00972 0.06964 -0.15132 0.08668 6 7 8 9 10 O O O O O Eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 1 1 C 1S 0.28852 0.28688 0.08854 -0.03694 -0.23436 2 1PX 0.11675 -0.18452 -0.14940 -0.00006 0.01662 3 1PY -0.14388 0.03402 0.14483 0.02033 0.16159 4 1PZ 0.08450 -0.12344 -0.10799 0.00107 0.00499 5 2 C 1S 0.28772 -0.20907 -0.27790 0.02328 0.14046 6 1PX -0.14710 -0.12054 -0.03250 0.03477 0.22329 7 1PY -0.06340 -0.07816 0.20373 0.00831 0.09453 8 1PZ -0.10128 -0.07501 -0.03697 0.02827 0.14489 9 3 C 1S -0.13589 -0.17201 0.22648 0.03214 0.19027 10 1PX -0.14334 0.20255 -0.05519 -0.00798 -0.07452 11 1PY 0.01588 0.03612 0.29426 -0.03583 -0.17456 12 1PZ -0.12389 0.15263 -0.07953 0.01452 -0.06113 13 4 C 1S 0.14343 -0.16530 0.21776 -0.04308 -0.20024 14 1PX 0.11813 0.17934 0.11771 0.02275 0.17116 15 1PY 0.14840 0.16475 -0.26693 0.00271 -0.03141 16 1PZ 0.03308 0.07759 0.11863 0.01540 0.08832 17 5 C 1S -0.29033 -0.20605 -0.27724 -0.01326 -0.13667 18 1PX 0.14933 -0.12529 0.08523 -0.04113 -0.21949 19 1PY 0.08915 -0.05106 -0.17658 -0.01365 -0.12611 20 1PZ 0.08134 -0.07796 0.06992 -0.02343 -0.12923 21 6 C 1S -0.29146 0.28324 0.09937 0.03941 0.23893 22 1PX 0.00259 -0.10748 -0.02362 -0.01959 -0.11414 23 1PY -0.20412 -0.18874 -0.22798 0.02076 0.09792 24 1PZ 0.01299 -0.05753 0.00025 -0.01240 -0.07577 25 7 H 1S -0.15337 0.14705 -0.19031 -0.01060 -0.16144 26 8 H 1S 0.14134 0.19402 0.04210 -0.02646 -0.19017 27 9 H 1S 0.11832 -0.08482 -0.24915 0.01737 0.07929 28 10 C 1S -0.34333 0.29928 -0.17335 -0.01078 -0.25054 29 1PX 0.02782 0.08752 -0.09430 -0.04216 -0.16773 30 1PY 0.00631 0.03446 0.14131 -0.00796 -0.03284 31 1PZ 0.01995 0.06321 -0.09253 -0.00512 -0.14777 32 11 C 1S 0.34843 0.29543 -0.16559 0.04505 0.25606 33 1PX -0.02634 0.08365 0.00473 0.02977 0.16047 34 1PY -0.02418 0.05182 -0.18059 0.02921 0.14401 35 1PZ -0.01216 0.04017 0.03787 0.01007 0.05451 36 12 H 1S -0.12004 -0.08428 -0.24979 -0.00240 -0.07271 37 13 H 1S -0.14228 0.19119 0.04953 0.03255 0.19588 38 14 H 1S 0.13792 0.19518 -0.07074 0.04054 0.20810 39 15 S 1S -0.00913 0.01255 -0.01963 -0.51290 0.07588 40 1PX 0.00892 -0.01320 0.00246 -0.02007 0.00356 41 1PY 0.00285 -0.00516 0.00522 0.02393 -0.00149 42 1PZ -0.01613 0.02118 -0.01462 -0.06132 -0.00714 43 1D 0 -0.00055 0.00142 -0.00029 -0.00471 0.00046 44 1D+1 0.00113 -0.00085 0.00054 0.00415 0.00021 45 1D-1 0.00084 0.00081 0.00041 0.00874 -0.00120 46 1D+2 -0.00161 0.00222 -0.00074 -0.01551 0.00241 47 1D-2 0.00014 -0.00148 -0.00009 0.00583 -0.00152 48 16 O 1S 0.01228 -0.01867 0.01397 0.51510 -0.07654 49 1PX -0.00028 -0.01181 0.00179 0.01703 -0.00881 50 1PY 0.00380 0.00266 0.00558 0.29764 -0.04231 51 1PZ -0.00322 0.01375 -0.00683 -0.01905 -0.00159 52 17 O 1S 0.01107 -0.00689 0.01716 0.51328 -0.08371 53 1PX 0.00285 -0.00341 0.00059 -0.08598 0.01532 54 1PY 0.00093 -0.00022 -0.00253 -0.21107 0.04089 55 1PZ -0.00445 0.00701 -0.01066 -0.18951 0.02812 56 18 H 1S 0.15371 0.14369 -0.18255 0.03125 0.16738 57 19 H 1S -0.13748 0.20104 -0.07785 -0.02313 -0.21095 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60558 -0.59298 -0.56112 -0.54510 1 1 C 1S -0.03789 -0.02978 0.18539 -0.00627 0.00203 2 1PX 0.22649 0.18844 -0.07796 0.02642 -0.02639 3 1PY 0.27748 -0.22855 -0.11883 -0.00369 -0.01906 4 1PZ 0.13681 0.13088 -0.04064 0.05602 -0.02563 5 2 C 1S -0.00349 0.07411 -0.17572 0.01101 -0.00227 6 1PX -0.13079 -0.17893 -0.10344 -0.06346 0.03140 7 1PY 0.23262 -0.20350 0.19309 -0.00705 0.01796 8 1PZ -0.10184 -0.12678 -0.06390 0.01501 0.00560 9 3 C 1S -0.10195 -0.02587 0.20380 0.00424 0.01823 10 1PX -0.13937 0.06292 0.12069 -0.04084 -0.01442 11 1PY 0.01775 0.30126 -0.01067 0.03906 -0.00437 12 1PZ -0.10012 -0.00517 0.12680 0.08652 -0.04516 13 4 C 1S -0.09342 -0.03171 -0.21603 -0.00164 0.00095 14 1PX -0.08102 0.20388 -0.11980 0.00312 -0.01453 15 1PY -0.13097 -0.16873 -0.12414 0.00689 -0.03150 16 1PZ -0.03894 0.15849 -0.01877 0.07272 -0.01183 17 5 C 1S -0.01807 0.07320 0.17264 -0.00958 0.00682 18 1PX 0.03897 -0.25999 -0.05130 -0.04922 0.01407 19 1PY -0.29040 -0.02250 0.19980 -0.01599 0.03588 20 1PZ 0.04539 -0.14786 -0.02874 0.00624 0.00188 21 6 C 1S -0.02278 -0.03006 -0.18597 0.00674 -0.01073 22 1PX 0.31285 -0.00716 0.14800 -0.01238 -0.02516 23 1PY 0.01229 0.32371 -0.01839 0.03803 -0.01532 24 1PZ 0.19855 -0.01969 0.10050 0.01980 -0.02029 25 7 H 1S 0.11091 -0.20375 -0.18999 -0.00364 -0.00892 26 8 H 1S -0.27068 0.00630 0.19501 -0.02454 0.02839 27 9 H 1S -0.18045 0.08944 -0.24751 -0.00395 -0.00372 28 10 C 1S 0.08665 -0.03335 -0.02767 0.03037 -0.02563 29 1PX 0.22057 0.06575 -0.26260 -0.05262 0.03428 30 1PY 0.01481 0.34723 0.11900 0.04108 -0.00080 31 1PZ 0.18497 -0.00156 -0.21801 0.07573 -0.02592 32 11 C 1S 0.09135 -0.03008 0.03825 0.01447 -0.00509 33 1PX 0.18772 0.23047 0.14933 -0.02777 0.02604 34 1PY 0.18096 -0.17722 0.33631 0.00142 0.02148 35 1PZ 0.06156 0.16804 0.02728 0.03407 0.00649 36 12 H 1S -0.19546 0.09122 0.23438 -0.00623 0.02418 37 13 H 1S -0.25382 0.00661 -0.21684 0.00467 0.01681 38 14 H 1S 0.17810 0.17825 0.11294 -0.00775 0.02058 39 15 S 1S 0.00450 0.00196 -0.00091 -0.00099 0.12080 40 1PX -0.01110 -0.04269 0.00037 0.55896 0.18899 41 1PY -0.00510 0.00798 0.00484 -0.03580 -0.21403 42 1PZ 0.02631 0.02768 -0.02491 -0.22336 0.47231 43 1D 0 -0.00001 -0.00061 0.00203 0.02417 -0.06066 44 1D+1 0.00023 0.00161 0.00029 -0.03187 -0.01389 45 1D-1 0.00314 0.00390 -0.00059 -0.00424 0.07078 46 1D+2 -0.00017 0.00104 0.00172 -0.00933 -0.05802 47 1D-2 -0.00124 -0.00422 -0.00144 0.01442 0.03549 48 16 O 1S 0.00168 -0.00953 -0.00483 -0.00843 0.10017 49 1PX -0.01512 -0.04878 -0.00391 0.50202 0.22300 50 1PY 0.00952 0.00343 0.00081 -0.05156 0.06021 51 1PZ 0.02760 0.03700 -0.01657 -0.20255 0.51364 52 17 O 1S 0.00699 0.01002 -0.01064 -0.00139 0.07182 53 1PX -0.00726 -0.03117 0.00798 0.50322 0.14107 54 1PY -0.00928 -0.00483 0.01998 -0.02989 -0.38935 55 1PZ 0.00947 0.00665 -0.00968 -0.20090 0.38413 56 18 H 1S 0.10450 -0.18915 0.19941 0.00509 0.00576 57 19 H 1S 0.18245 0.18276 -0.10546 0.03129 -0.00064 16 17 18 19 20 O O O O O Eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50840 -0.49100 1 1 C 1S 0.00123 0.02200 0.05513 -0.06303 -0.00062 2 1PX -0.00665 0.17520 0.22654 0.06509 -0.19377 3 1PY -0.01556 0.11526 0.20657 0.10576 0.01239 4 1PZ -0.00483 0.13684 0.14081 0.09854 0.28506 5 2 C 1S -0.00790 0.06623 -0.01423 0.07821 -0.00964 6 1PX -0.00006 -0.14190 -0.20179 -0.05880 -0.20509 7 1PY -0.01849 0.40502 0.03999 -0.13603 -0.00780 8 1PZ -0.00010 -0.09608 -0.13562 0.02873 0.29057 9 3 C 1S -0.00613 0.05471 -0.05181 -0.00089 -0.01795 10 1PX 0.00342 -0.19526 0.27271 0.05588 -0.23586 11 1PY 0.00947 -0.04046 -0.10013 0.08002 0.03516 12 1PZ 0.00330 -0.12376 0.20812 0.13576 0.31527 13 4 C 1S 0.00803 -0.03524 -0.05932 -0.01182 0.02022 14 1PX 0.00440 0.09516 0.21786 -0.18040 -0.19681 15 1PY -0.00856 0.03292 0.34930 0.02305 0.05919 16 1PZ 0.00217 0.07483 0.05208 -0.01186 0.34179 17 5 C 1S 0.00628 -0.05823 -0.03354 -0.06859 0.00873 18 1PX 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17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.78984 42 1PZ 0.00000 0.86040 43 1D 0 0.00000 0.00000 0.07218 44 1D+1 0.00000 0.00000 0.00000 0.01807 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.14865 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.19317 47 1D-2 0.00000 0.10156 48 16 O 1S 0.00000 0.00000 1.86997 49 1PX 0.00000 0.00000 0.00000 1.58908 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46520 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.65800 52 17 O 1S 0.00000 1.86967 53 1PX 0.00000 0.00000 1.58443 54 1PY 0.00000 0.00000 0.00000 1.48210 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63557 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84392 57 19 H 1S 0.00000 0.83448 Gross orbital populations: 1 1 1 C 1S 1.10805 2 1PX 0.99951 3 1PY 1.02351 4 1PZ 0.97917 5 2 C 1S 1.11371 6 1PX 1.00642 7 1PY 1.05582 8 1PZ 1.01899 9 3 C 1S 1.09163 10 1PX 0.92991 11 1PY 0.94513 12 1PZ 0.93484 13 4 C 1S 1.08975 14 1PX 0.96374 15 1PY 0.95570 16 1PZ 0.97490 17 5 C 1S 1.11323 18 1PX 0.98569 19 1PY 1.05545 20 1PZ 0.99379 21 6 C 1S 1.10741 22 1PX 1.04902 23 1PY 0.97610 24 1PZ 1.02346 25 7 H 1S 0.83912 26 8 H 1S 0.85363 27 9 H 1S 0.84396 28 10 C 1S 1.12429 29 1PX 1.07145 30 1PY 1.15834 31 1PZ 1.07424 32 11 C 1S 1.12737 33 1PX 1.08526 34 1PY 1.06746 35 1PZ 1.03721 36 12 H 1S 0.84957 37 13 H 1S 0.85089 38 14 H 1S 0.83481 39 15 S 1S 1.90056 40 1PX 0.77066 41 1PY 0.78984 42 1PZ 0.86040 43 1D 0 0.07218 44 1D+1 0.01807 45 1D-1 0.14865 46 1D+2 0.19317 47 1D-2 0.10156 48 16 O 1S 1.86997 49 1PX 1.58908 50 1PY 1.46520 51 1PZ 1.65800 52 17 O 1S 1.86967 53 1PX 1.58443 54 1PY 1.48210 55 1PZ 1.63557 56 18 H 1S 0.84392 57 19 H 1S 0.83448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110238 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194927 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984089 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155985 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.839116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843956 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428317 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317297 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834810 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855102 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582253 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571767 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843923 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834483 Mulliken charges: 1 1 C -0.110238 2 C -0.194927 3 C 0.098499 4 C 0.015911 5 C -0.148151 6 C -0.155985 7 H 0.160884 8 H 0.146370 9 H 0.156044 10 C -0.428317 11 C -0.317297 12 H 0.150431 13 H 0.149115 14 H 0.165190 15 S 1.144898 16 O -0.582253 17 O -0.571767 18 H 0.156077 19 H 0.165517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036132 2 C -0.038883 3 C 0.098499 4 C 0.015911 5 C 0.002280 6 C -0.006870 10 C -0.101916 11 C 0.003970 15 S 1.144898 16 O -0.582253 17 O -0.571767 APT charges: 1 1 C -0.110238 2 C -0.194927 3 C 0.098499 4 C 0.015911 5 C -0.148151 6 C -0.155985 7 H 0.160884 8 H 0.146370 9 H 0.156044 10 C -0.428317 11 C -0.317297 12 H 0.150431 13 H 0.149115 14 H 0.165190 15 S 1.144898 16 O -0.582253 17 O -0.571767 18 H 0.156077 19 H 0.165517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036132 2 C -0.038883 3 C 0.098499 4 C 0.015911 5 C 0.002280 6 C -0.006870 10 C -0.101916 11 C 0.003970 15 S 1.144898 16 O -0.582253 17 O -0.571767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1275 Y= 0.2628 Z= 1.4867 Tot= 1.5151 N-N= 3.286101957895D+02 E-N=-5.858607177509D+02 KE=-3.419241035100D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186586 -0.900257 2 O -1.118435 -0.876746 3 O -1.090177 -1.102916 4 O -1.012783 -1.021411 5 O -0.990305 -1.004770 6 O -0.903024 -0.910479 7 O -0.835893 -0.853326 8 O -0.767331 -0.773588 9 O -0.736707 -0.591683 10 O -0.719907 -0.730436 11 O -0.628088 -0.624170 12 O -0.605576 -0.577670 13 O -0.592984 -0.610865 14 O -0.561118 -0.389382 15 O -0.545103 -0.375463 16 O -0.541244 -0.364178 17 O -0.527349 -0.524742 18 O -0.523644 -0.498036 19 O -0.508403 -0.528915 20 O -0.491002 -0.489699 21 O -0.486548 -0.488190 22 O -0.448596 -0.439953 23 O -0.440320 -0.277707 24 O -0.439985 -0.267626 25 O -0.426814 -0.437830 26 O -0.400577 -0.415479 27 O -0.396968 -0.417469 28 O -0.352037 -0.246081 29 O -0.319187 -0.357139 30 V -0.029761 -0.303930 31 V -0.012898 -0.125645 32 V 0.015313 -0.084245 33 V 0.037179 -0.269290 34 V 0.039725 -0.271062 35 V 0.093524 -0.238245 36 V 0.112249 -0.001171 37 V 0.139543 -0.219981 38 V 0.143171 -0.214107 39 V 0.153848 -0.228985 40 V 0.167958 -0.197116 41 V 0.189377 -0.200895 42 V 0.195735 -0.207101 43 V 0.199062 -0.219264 44 V 0.211060 -0.213865 45 V 0.214468 -0.225748 46 V 0.217047 -0.239014 47 V 0.220454 -0.235867 48 V 0.222878 -0.244175 49 V 0.224876 -0.204108 50 V 0.226676 -0.227193 51 V 0.227914 -0.236935 52 V 0.238845 -0.245341 53 V 0.305160 -0.043512 54 V 0.313303 -0.115903 55 V 0.316779 -0.086958 56 V 0.328119 -0.093470 57 V 0.354041 -0.040205 Total kinetic energy from orbitals=-3.419241035100D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.536 17.864 120.029 35.004 10.039 44.935 This type of calculation cannot be archived. ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 17:39:38 2017.