Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11268. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(4,11)) pm6 geom=connectivity integ ral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=4,102=11/1,23; 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=1,101=4,102=11/23(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=1,101=4,102=11/23(-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 -0.65015 0.75851 0. C -1.73781 0.52743 0.77265 C -2.67613 1.59406 1.11198 C -2.40324 2.92784 0.58365 C -1.23025 3.10304 -0.26721 C -0.3874 2.07852 -0.53581 H -4.41087 2.05853 2.31675 H 0.05398 -0.03667 -0.2454 H -1.95057 -0.46448 1.17024 C -3.84416 1.30855 1.77746 C -3.29537 3.95109 0.75609 H -1.05633 4.10122 -0.67007 H 0.49553 2.20875 -1.15775 H -3.22428 4.87877 0.20126 S -5.23133 1.64965 -0.05818 O -4.93313 3.06155 -0.21771 O -4.98287 0.54728 -0.92775 H -4.05255 3.97111 1.5323 H -4.07568 0.30201 2.10232 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 -0.650155 0.758514 0.000000 2 6 0 -1.737814 0.527431 0.772651 3 6 0 -2.676135 1.594065 1.111977 4 6 0 -2.403241 2.927836 0.583653 5 6 0 -1.230250 3.103040 -0.267210 6 6 0 -0.387402 2.078517 -0.535810 7 1 0 -4.410871 2.058530 2.316745 8 1 0 0.053979 -0.036671 -0.245400 9 1 0 -1.950566 -0.464481 1.170236 10 6 0 -3.844165 1.308550 1.777456 11 6 0 -3.295372 3.951086 0.756088 12 1 0 -1.056330 4.101222 -0.670070 13 1 0 0.495533 2.208753 -1.157750 14 1 0 -3.224284 4.878772 0.201260 15 16 0 -5.231335 1.649653 -0.058177 16 8 0 -4.933128 3.061550 -0.217706 17 8 0 -4.982873 0.547280 -0.927751 18 1 0 -4.052553 3.971112 1.532303 19 1 0 -4.075679 0.302014 2.102323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457485 1.460581 0.000000 4 C 2.849547 2.498091 1.460323 0.000000 5 C 2.429962 2.823596 2.503946 1.459648 0.000000 6 C 1.448634 2.437530 2.861502 2.457264 1.353583 7 H 4.604382 3.445827 2.162522 2.791035 4.228968 8 H 1.090112 2.136624 3.457643 3.938726 3.392271 9 H 2.134535 1.089599 2.183451 3.472292 3.913095 10 C 3.696429 2.460995 1.374291 2.474574 3.772719 11 C 4.214423 3.761339 2.462856 1.368456 2.455820 12 H 3.433317 3.913802 3.476391 2.182390 1.090372 13 H 2.180867 3.397224 3.948288 3.457232 2.138022 14 H 4.862424 4.633600 3.452416 2.150927 2.710878 15 S 4.667411 3.762226 2.810942 3.169198 4.262008 16 O 4.867774 4.196737 3.002597 2.657138 3.703441 17 O 4.435965 3.663628 3.252274 3.821765 4.588072 18 H 4.923926 4.218297 2.778768 2.169929 3.457917 19 H 4.045043 2.698973 2.146836 3.463863 4.642941 6 7 8 9 10 6 C 0.000000 7 H 4.932116 0.000000 8 H 2.180178 5.557818 0.000000 9 H 3.438156 3.705829 2.491033 0.000000 10 C 4.230042 1.083724 4.593157 2.664221 0.000000 11 C 3.692127 2.694765 5.303144 4.634356 2.885717 12 H 2.134672 4.934227 4.305263 5.003202 4.643428 13 H 1.087817 6.013941 2.463591 4.306867 5.315899 14 H 4.053714 3.719816 5.925208 5.577780 3.951599 15 S 4.886281 2.545701 5.550972 4.091700 2.325971 16 O 4.661670 2.775292 5.871199 4.822339 2.870457 17 O 4.859697 3.624613 5.116296 3.823623 3.032216 18 H 4.614362 2.098025 6.007176 4.921781 2.681933 19 H 4.870225 1.801022 4.762414 2.443851 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658905 0.000000 13 H 4.590148 2.495506 0.000000 14 H 1.083277 2.462483 4.776290 0.000000 15 S 3.115698 4.880089 5.858214 3.810875 0.000000 16 O 2.102806 4.039197 5.575061 2.529422 1.451837 17 O 4.155583 5.302324 5.729426 4.809275 1.425875 18 H 1.084543 3.720850 5.570223 1.811505 3.050955 19 H 3.966983 5.588972 5.929562 5.028482 2.796325 16 17 18 19 16 O 0.000000 17 O 2.613081 0.000000 18 H 2.159918 4.317405 0.000000 19 H 3.705778 3.172460 3.713184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574886 0.8107589 0.6889022 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.228614497084 1.433383576782 0.000000000000 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 -3.283992133052 0.996699992816 1.460098786300 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 -5.057161847787 3.012346136840 2.101331996068 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 -4.541466924480 5.532808050825 1.102944326637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.324835178140 5.863895628211 -0.504953719968 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 -0.732083286490 3.927827741369 -1.012534159261 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 -8.335337800645 3.890057785151 4.378013569732 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 0.102005923770 -0.069298298197 -0.463738793010 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 -3.686035147276 -0.877742035107 2.211425550844 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 -7.264418662782 2.472800980009 3.358905053254 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 -6.227350189137 7.466470316301 1.428799252361 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.996174009109 7.750186238987 -1.266248789863 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.936422056650 4.173938114011 -2.187830430348 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 -6.093013337803 9.219542793613 0.380326281505 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 -9.885790062537 3.117392233115 -0.109938597233 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 -9.322260501627 5.785490890958 -0.411404717486 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 -9.416264928108 1.034209166828 -1.753195309511 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 -7.658214912162 7.504313971838 2.895633022599 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 -7.701916718711 0.570723597119 3.972814712867 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 341.0632804894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824964861E-02 A.U. after 22 cycles NFock= 21 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-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 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 1 1 C 1S 0.01744 0.28017 -0.16939 0.37493 -0.15796 2 1PX -0.00948 -0.07614 0.03874 -0.01537 0.08768 3 1PY 0.00541 0.07246 -0.03901 0.06648 0.07890 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07870 5 2 C 1S 0.03678 0.30296 -0.16235 0.15003 -0.36708 6 1PX -0.01453 0.00722 -0.01903 0.15421 0.04003 7 1PY 0.01570 0.10459 -0.04557 -0.00649 -0.01962 8 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01962 9 3 C 1S 0.09723 0.38045 -0.12681 -0.27196 -0.30999 10 1PX -0.03425 0.03684 -0.04714 0.15042 0.04021 11 1PY 0.00677 0.03572 0.01150 -0.08261 0.18563 12 1PZ -0.00917 -0.04392 0.02570 -0.06011 -0.06058 13 4 C 1S 0.06817 0.38382 -0.10973 -0.27892 0.29205 14 1PX -0.02353 0.01061 -0.04871 0.16612 0.03748 15 1PY -0.01771 -0.05940 0.03624 -0.04585 0.19156 16 1PZ 0.00482 -0.00585 0.01388 -0.08310 -0.08855 17 5 C 1S 0.02354 0.30723 -0.15150 0.14486 0.38241 18 1PX -0.01036 -0.03227 -0.00479 0.13182 -0.03103 19 1PY -0.00767 -0.09033 0.05330 -0.10974 0.01347 20 1PZ 0.00674 0.04647 -0.01384 -0.05439 0.01745 21 6 C 1S 0.01505 0.27691 -0.16405 0.36624 0.17677 22 1PX -0.00851 -0.09259 0.04630 -0.03900 -0.04931 23 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 24 1PZ 0.00494 0.06168 -0.03271 0.03948 -0.00471 25 7 H 1S 0.04545 0.07305 0.00802 -0.13945 -0.09545 26 8 H 1S 0.00366 0.08043 -0.05201 0.14333 -0.06411 27 9 H 1S 0.01326 0.09188 -0.05034 0.03755 -0.16769 28 10 C 1S 0.09884 0.18262 -0.02668 -0.30866 -0.30688 29 1PX -0.00115 0.08344 -0.03499 -0.07195 -0.09604 30 1PY 0.01571 0.03646 0.01516 -0.05436 0.02751 31 1PZ -0.04585 -0.04853 0.01271 0.04140 0.04128 32 11 C 1S 0.04406 0.20569 -0.00363 -0.33849 0.31396 33 1PX -0.00053 0.05322 -0.03964 -0.04411 0.08908 34 1PY -0.02948 -0.08543 0.00445 0.08566 -0.03167 35 1PZ -0.00118 -0.00997 0.00107 -0.01454 -0.04009 36 12 H 1S 0.00664 0.09597 -0.04541 0.03480 0.17745 37 13 H 1S 0.00299 0.07872 -0.04976 0.13846 0.07088 38 14 H 1S 0.01078 0.06885 -0.00174 -0.11760 0.14624 39 15 S 1S 0.62511 -0.05899 0.05844 0.03922 -0.00587 40 1PX 0.12197 0.02339 0.01398 -0.03445 -0.01737 41 1PY 0.01080 0.16727 0.42117 0.08144 -0.00053 42 1PZ -0.18348 0.09982 0.09837 -0.05421 -0.04740 43 1D 0 -0.02557 -0.00854 -0.03373 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00702 -0.00484 -0.00459 45 1D-1 0.04963 -0.02977 -0.05368 -0.00611 0.00755 46 1D+2 -0.08188 0.00794 -0.02463 -0.01970 -0.00525 47 1D-2 0.00388 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.39510 0.16926 0.59366 0.15448 0.03065 49 1PX -0.02485 0.01492 -0.04288 -0.05876 0.02200 50 1PY -0.23576 -0.03174 -0.17857 -0.06510 0.01468 51 1PZ 0.00744 0.03344 0.04026 -0.03087 0.00264 52 17 O 1S 0.47510 -0.28195 -0.47888 -0.02379 0.05897 53 1PX -0.02957 0.02665 0.03268 -0.00838 -0.00905 54 1PY 0.22480 -0.07528 -0.09052 0.00981 0.01408 55 1PZ 0.14910 -0.05984 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.02620 0.08193 0.01764 -0.15046 0.09581 57 19 H 1S 0.03501 0.05693 -0.01692 -0.10551 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30190 0.27567 0.10345 -0.14672 0.19185 2 1PX -0.08460 0.16801 0.14112 -0.00149 0.04889 3 1PY -0.14293 0.05065 0.14544 0.10892 -0.12682 4 1PZ 0.09581 -0.12552 -0.13065 -0.02703 0.00519 5 2 C 1S 0.28023 -0.19862 -0.29884 0.04895 -0.12706 6 1PX 0.16267 0.12118 0.01987 -0.15537 0.18489 7 1PY -0.05309 -0.07507 0.18803 0.06585 -0.06199 8 1PZ -0.08804 -0.06445 -0.06076 0.09164 -0.09875 9 3 C 1S -0.13620 -0.18338 0.20359 0.16177 -0.13088 10 1PX 0.14825 -0.22228 0.01399 0.04676 -0.09435 11 1PY 0.01981 -0.00035 0.30598 -0.09994 0.13130 12 1PZ -0.08517 0.12751 -0.08086 0.02866 0.05402 13 4 C 1S 0.10885 -0.19993 0.21732 -0.14601 0.16047 14 1PX -0.13706 -0.17437 -0.10159 -0.08218 0.11978 15 1PY 0.14116 0.14444 -0.25720 -0.06333 0.03448 16 1PZ 0.04172 0.06554 0.14592 0.06735 -0.08920 17 5 C 1S -0.30083 -0.17141 -0.28633 -0.07351 0.10648 18 1PX -0.13934 0.14441 -0.05281 0.15103 -0.18574 19 1PY 0.06894 -0.04312 -0.17302 -0.07633 0.08887 20 1PZ 0.07018 -0.08817 0.08591 -0.08114 0.10137 21 6 C 1S -0.26362 0.30223 0.10911 0.16770 -0.18834 22 1PX 0.03381 0.11957 0.06547 0.05361 -0.07106 23 1PY -0.20568 -0.15397 -0.22695 0.06316 -0.09172 24 1PZ 0.03406 -0.03768 0.02127 -0.05287 0.07416 25 7 H 1S -0.13515 0.20958 -0.07439 -0.10494 0.18002 26 8 H 1S 0.15053 0.18169 0.05573 -0.11078 0.16356 27 9 H 1S 0.11608 -0.07447 -0.25269 0.02455 -0.06670 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09026 0.23977 29 1PX -0.02961 -0.09548 0.07810 0.16668 -0.10618 30 1PY 0.00326 0.02337 0.14303 -0.01673 0.00498 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13809 32 11 C 1S 0.36731 0.27444 -0.15002 0.12071 -0.20913 33 1PX 0.01725 -0.09134 0.02573 -0.14434 0.10423 34 1PY -0.00271 0.05760 -0.17513 0.07427 -0.11821 35 1PZ -0.00294 0.05003 0.04925 0.02346 -0.07163 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04255 0.05752 37 13 H 1S -0.12724 0.19354 0.05820 0.12448 -0.15393 38 14 H 1S 0.16778 0.13580 -0.17391 0.08561 -0.13452 39 15 S 1S -0.04024 0.03296 -0.00689 -0.41637 -0.31010 40 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 41 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 42 1PZ -0.05379 0.07897 -0.02596 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05732 -0.05196 -0.03159 0.41806 0.29721 49 1PX 0.03523 0.04909 -0.00432 0.07435 0.01832 50 1PY 0.03718 0.03396 -0.03249 0.25310 0.15716 51 1PZ 0.00898 0.05786 -0.01114 -0.02184 -0.04155 52 17 O 1S 0.06569 -0.01844 -0.00135 0.40034 0.31361 53 1PX -0.00669 0.00848 0.00029 0.03161 0.03585 54 1PY 0.00565 -0.00715 0.00761 -0.14190 -0.15209 55 1PZ -0.01140 0.02218 -0.01046 -0.13652 -0.11188 56 18 H 1S 0.15465 0.19282 -0.06938 0.12471 -0.16432 57 19 H 1S -0.14841 0.15593 -0.17931 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03725 -0.02565 0.18476 -0.01432 -0.02109 2 1PX 0.25918 -0.12185 0.10277 -0.04048 0.13819 3 1PY -0.22775 -0.24828 -0.12715 0.01216 -0.11627 4 1PZ -0.11134 0.14847 -0.04244 -0.07610 -0.02682 5 2 C 1S 0.00622 0.07846 -0.18114 0.00662 -0.00802 6 1PX -0.11173 0.19919 0.05136 -0.07873 -0.04871 7 1PY -0.22488 -0.20045 0.18747 -0.05291 -0.05409 8 1PZ 0.12770 -0.07263 -0.10223 -0.08093 0.08923 9 3 C 1S 0.10235 -0.02698 0.20188 -0.05865 0.02352 10 1PX -0.15139 -0.08171 -0.16007 -0.10870 0.12598 11 1PY -0.05271 0.27298 -0.03031 -0.07565 0.08712 12 1PZ 0.09880 -0.01191 0.05988 -0.20842 -0.02673 13 4 C 1S 0.09190 -0.02705 -0.21226 0.01084 0.06879 14 1PX -0.11648 -0.17187 0.10942 -0.11274 0.09373 15 1PY 0.15451 -0.16602 -0.14003 -0.01969 -0.13595 16 1PZ 0.02315 0.17012 -0.05933 -0.21458 0.02852 17 5 C 1S 0.00556 0.08365 0.17286 -0.01089 0.01846 18 1PX -0.00726 0.23841 0.00773 -0.08594 -0.03998 19 1PY 0.27422 0.02786 0.20118 -0.05551 0.01569 20 1PZ -0.07679 -0.16298 -0.07578 -0.05895 0.05471 21 6 C 1S 0.03860 -0.03062 -0.19098 0.01703 -0.01865 22 1PX 0.30359 -0.01610 -0.14043 -0.04008 0.10127 23 1PY -0.00759 0.30611 -0.03166 -0.03909 0.03070 24 1PZ -0.20130 -0.07350 0.09186 -0.05561 -0.04727 25 7 H 1S -0.18853 0.14152 -0.11891 -0.11845 0.02536 26 8 H 1S 0.25525 0.03183 0.21006 -0.02032 0.12013 27 9 H 1S 0.17607 0.10698 -0.24341 0.02852 0.06252 28 10 C 1S -0.06816 -0.05980 -0.02748 -0.04062 -0.01655 29 1PX 0.25318 -0.06639 0.26014 -0.09832 -0.07588 30 1PY -0.02637 0.32441 0.11958 -0.11913 -0.06320 31 1PZ -0.14569 -0.02010 -0.21402 -0.22729 0.09509 32 11 C 1S -0.06473 -0.05332 0.01705 -0.04893 -0.03257 33 1PX 0.22169 -0.17257 -0.20523 -0.07224 -0.13484 34 1PY -0.15025 -0.20808 0.29062 -0.13080 -0.00040 35 1PZ -0.09528 0.21581 -0.00984 -0.19783 0.06722 36 12 H 1S 0.18349 0.11600 0.24061 -0.03699 -0.00016 37 13 H 1S 0.25329 0.02633 -0.21265 0.00541 0.07163 38 14 H 1S -0.07236 -0.22059 0.18059 -0.03608 -0.04285 39 15 S 1S -0.03073 -0.00737 0.01928 0.00648 0.07335 40 1PX 0.00190 0.06358 0.04075 0.39720 -0.22150 41 1PY 0.03501 0.00452 -0.02764 -0.18223 -0.30998 42 1PZ -0.08731 0.08973 -0.00886 0.21491 -0.00512 43 1D 0 -0.00267 -0.00281 0.00172 -0.01160 0.01559 44 1D+1 -0.00336 0.00290 -0.00068 -0.01494 0.01175 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00076 0.00395 0.00909 0.03260 -0.01037 47 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02736 48 16 O 1S -0.01548 -0.02771 0.00331 0.09497 0.27029 49 1PX -0.02266 0.07667 0.04009 0.45802 -0.05679 50 1PY -0.06263 -0.00540 0.04545 0.12523 0.48183 51 1PZ -0.09598 0.13693 0.01599 0.15937 -0.00979 52 17 O 1S -0.00680 0.05622 -0.05061 -0.08535 -0.25816 53 1PX 0.00313 0.04405 0.01651 0.29469 -0.30344 54 1PY 0.02291 -0.05169 0.05081 -0.00580 0.20710 55 1PZ -0.04022 0.00125 0.03785 0.26847 0.35893 56 18 H 1S -0.19353 0.16451 0.10397 -0.08810 0.09180 57 19 H 1S -0.07796 -0.21222 -0.17339 0.02487 0.06884 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05397 -0.04949 0.00716 2 1PX 0.17874 -0.23994 -0.09812 -0.12996 0.09948 3 1PY -0.04142 0.11252 0.13239 0.02549 0.33999 4 1PZ -0.10198 0.12753 0.00213 0.02964 -0.01313 5 2 C 1S 0.02376 0.05967 -0.02715 0.05498 0.06995 6 1PX -0.18489 0.11675 0.03915 0.06131 -0.08355 7 1PY 0.06881 0.40583 0.02035 -0.12805 -0.03324 8 1PZ 0.10012 -0.17744 -0.07195 -0.05217 0.21987 9 3 C 1S 0.03929 0.04621 -0.03069 0.01778 -0.04982 10 1PX 0.21365 0.15738 -0.19042 -0.15518 0.01940 11 1PY -0.03502 -0.03194 -0.13922 0.07407 -0.14789 12 1PZ -0.14803 -0.08091 0.08456 0.01860 0.20634 13 4 C 1S 0.02348 -0.04403 -0.02538 -0.00999 -0.05468 14 1PX 0.17796 -0.17297 -0.15878 0.01769 0.13876 15 1PY -0.12355 0.06541 0.24164 -0.02058 0.22698 16 1PZ -0.05121 0.06961 0.03757 -0.13012 0.01357 17 5 C 1S 0.01948 -0.06579 0.01680 -0.06879 0.04244 18 1PX -0.14713 0.06080 0.08301 -0.07921 -0.08195 19 1PY 0.17223 0.40629 -0.01153 -0.10183 0.18468 20 1PZ 0.06746 -0.17332 -0.05848 0.00146 0.14730 21 6 C 1S -0.03619 -0.03056 0.01381 0.05908 0.02612 22 1PX 0.20460 0.23916 -0.18040 0.03970 0.03051 23 1PY -0.11153 -0.06664 -0.04197 0.00139 -0.28758 24 1PZ -0.09228 -0.14959 0.11781 -0.08938 0.20261 25 7 H 1S 0.07334 0.09713 -0.20747 0.17895 0.18924 26 8 H 1S 0.11429 -0.17797 -0.09179 -0.11136 -0.13534 27 9 H 1S 0.02144 -0.29556 -0.05237 0.08177 0.12640 28 10 C 1S -0.06369 0.02050 -0.01737 0.02974 -0.02586 29 1PX -0.20496 -0.13070 0.18685 0.00438 0.06030 30 1PY 0.00249 0.02103 -0.13433 0.43048 0.38986 31 1PZ 0.02511 0.09364 -0.20412 -0.08180 0.05959 32 11 C 1S -0.02746 -0.02140 0.01517 -0.03230 -0.04342 33 1PX -0.13826 0.11000 0.10617 0.15895 -0.01850 34 1PY 0.10654 -0.08603 -0.26423 0.25775 -0.12937 35 1PZ 0.09391 -0.08807 0.07897 -0.37965 0.16329 36 12 H 1S 0.09211 0.29314 0.02058 -0.10802 0.09915 37 13 H 1S 0.13020 0.17884 -0.15485 0.09508 -0.07942 38 14 H 1S 0.01226 -0.01758 -0.18780 0.29806 -0.17253 39 15 S 1S 0.07593 -0.00168 0.08337 0.05282 -0.02534 40 1PX -0.04416 -0.00843 -0.24942 -0.12817 0.11599 41 1PY 0.07925 -0.05547 -0.06351 -0.05509 -0.05340 42 1PZ 0.34099 -0.00654 0.24278 0.13852 -0.02363 43 1D 0 -0.04885 0.00613 -0.04650 -0.01241 0.00823 44 1D+1 0.01744 -0.00049 0.03382 0.02081 -0.01474 45 1D-1 0.01014 0.00270 0.02948 0.00884 0.02580 46 1D+2 -0.04063 0.00251 -0.05451 -0.01553 0.00855 47 1D-2 0.00597 -0.00169 -0.00106 -0.00289 -0.00701 48 16 O 1S -0.08588 0.05090 0.05638 0.05401 0.03583 49 1PX -0.12501 0.02930 -0.23419 -0.11555 0.12702 50 1PY -0.12766 0.06863 0.09116 0.10275 0.05872 51 1PZ 0.40028 -0.05086 0.28490 0.05762 0.02348 52 17 O 1S 0.20925 -0.04080 0.06791 0.02777 -0.06069 53 1PX 0.03617 -0.03001 -0.24968 -0.14109 0.10620 54 1PY -0.37227 0.03594 -0.27035 -0.14056 0.12735 55 1PZ 0.02258 0.05637 0.17382 0.10471 0.08070 56 18 H 1S 0.12422 -0.11245 -0.01216 -0.27505 0.09297 57 19 H 1S 0.00474 0.02794 0.00584 -0.28426 -0.27242 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00162 0.03049 0.00689 0.01486 0.00819 2 1PX 0.11081 0.28663 -0.07789 0.02803 0.05022 3 1PY -0.03923 -0.07549 -0.01382 0.31419 0.07630 4 1PZ 0.32500 -0.08948 -0.24447 -0.01794 0.02504 5 2 C 1S -0.02773 0.00490 0.00714 -0.01802 -0.00694 6 1PX 0.25208 -0.22492 -0.18182 0.06699 0.02083 7 1PY 0.09013 0.15406 -0.06956 -0.30205 -0.05380 8 1PZ 0.17331 0.21050 -0.14178 0.10407 0.06670 9 3 C 1S 0.02287 0.05794 0.00768 0.00237 0.01047 10 1PX 0.08806 0.26406 0.00380 -0.03815 0.01316 11 1PY 0.08961 -0.09192 0.01506 0.34542 0.09018 12 1PZ 0.21229 -0.04258 -0.10918 -0.05563 -0.02377 13 4 C 1S 0.02277 -0.06338 -0.00115 0.01129 0.01116 14 1PX 0.14891 -0.27711 -0.01795 -0.11982 -0.10693 15 1PY 0.06821 0.04905 0.01524 -0.28994 -0.06182 16 1PZ 0.27285 0.08626 0.15354 0.15400 0.04630 17 5 C 1S -0.03334 -0.00307 -0.00502 -0.01065 -0.01873 18 1PX 0.22454 0.26392 0.03537 0.10736 0.08859 19 1PY -0.01655 -0.07993 0.01504 0.25273 0.05092 20 1PZ 0.25869 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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 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808472 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645438 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621884 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848874 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 0.826411 Mulliken charges: 1 1 C -0.058288 2 C -0.243029 3 C 0.191573 4 C -0.141950 5 C -0.079261 6 C -0.209069 7 H 0.173322 8 H 0.142545 9 H 0.161783 10 C -0.529644 11 C -0.101446 12 H 0.143516 13 H 0.153603 14 H 0.147423 15 S 1.191528 16 O -0.645438 17 O -0.621884 18 H 0.151126 19 H 0.173589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084257 2 C -0.081247 3 C 0.191573 4 C -0.141950 5 C 0.064255 6 C -0.055466 10 C -0.182732 11 C 0.197103 15 S 1.191528 16 O -0.645438 17 O -0.621884 APT charges: 1 1 C -0.058288 2 C -0.243029 3 C 0.191573 4 C -0.141950 5 C -0.079261 6 C -0.209069 7 H 0.173322 8 H 0.142545 9 H 0.161783 10 C -0.529644 11 C -0.101446 12 H 0.143516 13 H 0.153603 14 H 0.147423 15 S 1.191528 16 O -0.645438 17 O -0.621884 18 H 0.151126 19 H 0.173589 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084257 2 C -0.081247 3 C 0.191573 4 C -0.141950 5 C 0.064255 6 C -0.055466 10 C -0.182732 11 C 0.197103 15 S 1.191528 16 O -0.645438 17 O -0.621884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4331 Y= 1.3981 Z= 2.4957 Tot= 2.8932 N-N= 3.410632804894D+02 E-N=-6.107067865691D+02 KE=-3.438853271506D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166870 -0.910240 2 O -1.097431 -1.073327 3 O -1.081539 -0.901482 4 O -1.015895 -1.014807 5 O -0.989758 -1.004417 6 O -0.902930 -0.910537 7 O -0.846322 -0.860954 8 O -0.773029 -0.778208 9 O -0.746397 -0.663233 10 O -0.713354 -0.678535 11 O -0.633001 -0.623532 12 O -0.610601 -0.581177 13 O -0.591268 -0.608795 14 O -0.564097 -0.457038 15 O -0.542230 -0.411845 16 O -0.534580 -0.438534 17 O -0.527142 -0.524052 18 O -0.517155 -0.439431 19 O -0.510290 -0.510894 20 O -0.496219 -0.483939 21 O -0.478658 -0.444142 22 O -0.454124 -0.442662 23 O -0.439608 -0.332766 24 O -0.433486 -0.429650 25 O -0.424433 -0.287683 26 O -0.399853 -0.381532 27 O -0.378269 -0.372098 28 O -0.341874 -0.293107 29 O -0.310615 -0.335648 30 V -0.035463 -0.293179 31 V -0.008142 -0.172462 32 V 0.022672 -0.138753 33 V 0.031840 -0.272288 34 V 0.045123 -0.197330 35 V 0.093213 -0.224246 36 V 0.104188 -0.046704 37 V 0.140928 -0.216699 38 V 0.143115 -0.210920 39 V 0.158664 -0.229716 40 V 0.169288 -0.198196 41 V 0.181690 -0.213887 42 V 0.187313 -0.207647 43 V 0.193705 -0.211954 44 V 0.206816 -0.223412 45 V 0.208167 -0.236800 46 V 0.212830 -0.253348 47 V 0.214351 -0.248292 48 V 0.214706 -0.242280 49 V 0.223196 -0.221076 50 V 0.224980 -0.220823 51 V 0.226761 -0.233533 52 V 0.233134 -0.242239 53 V 0.284562 -0.064573 54 V 0.294000 -0.120917 55 V 0.300041 -0.096026 56 V 0.305192 -0.103162 57 V 0.335969 -0.038827 Total kinetic energy from orbitals=-3.438853271506D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.478 -5.274 124.265 -19.024 1.584 50.919 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000193 0.000000747 0.000000204 2 6 -0.000000004 -0.000000178 -0.000000508 3 6 -0.000003948 0.000000127 -0.000003064 4 6 0.000005949 0.000000161 0.000004629 5 6 -0.000001286 0.000001075 0.000001059 6 6 0.000000128 -0.000001354 0.000000316 7 1 -0.000000601 -0.000001456 -0.000002128 8 1 0.000000034 -0.000000119 -0.000000052 9 1 -0.000000129 -0.000000222 -0.000000264 10 6 -0.000001605 0.000002292 -0.000004066 11 6 -0.000018286 -0.000003722 -0.000011844 12 1 -0.000000022 -0.000000359 -0.000000038 13 1 0.000000297 0.000000137 -0.000000043 14 1 0.000007481 0.000002025 0.000001661 15 16 0.000006246 -0.000007821 0.000007646 16 8 0.000003890 0.000006747 0.000005748 17 8 0.000000463 0.000001077 0.000001949 18 1 0.000002618 -0.000000904 0.000001111 19 1 -0.000001031 0.000001747 -0.000002316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018286 RMS 0.000004077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 4 11 0 0 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 2.557711 -1.160208 -0.210968 2 6 0 1.468887 -1.391518 0.562283 3 6 0 0.531160 -0.325752 0.897386 4 6 0 0.802444 1.003897 0.370048 5 6 0 1.974445 1.182767 -0.477707 6 6 0 2.819769 0.158340 -0.745995 7 1 0 -1.201851 0.136343 2.108518 8 1 0 3.261572 -1.956016 -0.455354 9 1 0 1.256830 -2.383452 0.959969 10 6 0 -0.648316 -0.611841 1.552428 11 6 0 -0.104927 2.022181 0.533124 12 1 0 2.148405 2.181031 -0.880180 13 1 0 3.703004 0.290679 -1.366947 14 1 0 -0.040112 2.945153 -0.031041 15 16 0 -2.019321 -0.269626 -0.262599 16 8 0 -1.709883 1.146729 -0.421254 17 8 0 -1.773660 -1.370085 -1.138038 18 1 0 -0.842606 2.051221 1.328700 19 1 0 -0.876414 -1.619170 1.878023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355344 0.000000 3 C 2.455947 1.458589 0.000000 4 C 2.846382 2.493814 1.455900 0.000000 5 C 2.429173 2.822075 2.499916 1.457487 0.000000 6 C 1.446892 2.436910 2.858807 2.455630 1.354992 7 H 4.603842 3.443551 2.164185 2.791437 4.227578 8 H 1.090163 2.137279 3.455838 3.935694 3.392515 9 H 2.135348 1.089521 2.182806 3.468228 3.911496 10 C 3.699849 2.463906 1.379163 2.472516 3.771066 11 C 4.215556 3.759132 2.459691 1.373615 2.459712 12 H 3.432092 3.912231 3.472634 2.181817 1.090311 13 H 2.180150 3.397498 3.945603 3.455297 2.138805 14 H 4.861589 4.629884 3.447775 2.153892 2.713661 15 S 4.663156 3.755884 2.802440 3.159819 4.255101 16 O 4.855774 4.185047 2.988191 2.637868 3.684937 17 O 4.434443 3.661374 3.247427 3.813977 4.582727 18 H 4.924024 4.216971 2.779076 2.173037 3.457324 19 H 4.045707 2.698784 2.148451 3.460207 4.639796 6 7 8 9 10 6 C 0.000000 7 H 4.931749 0.000000 8 H 2.179487 5.556397 0.000000 9 H 3.437121 3.703193 2.490950 0.000000 10 C 4.231257 1.084166 4.596218 2.668182 0.000000 11 C 3.696470 2.691001 5.304381 4.631002 2.876164 12 H 2.135419 4.933282 4.305204 5.001556 4.641052 13 H 1.087749 6.013341 2.464448 4.306888 5.317074 14 H 4.056650 3.717090 5.924747 5.572988 3.940748 15 S 4.881969 2.540721 5.546972 4.086086 2.300237 16 O 4.647593 2.771050 5.860338 4.813662 2.848669 17 O 4.856889 3.624419 5.114972 3.822619 3.013294 18 H 4.615230 2.098554 6.007086 4.920358 2.679497 19 H 4.868961 1.800240 4.762461 2.444929 1.082937 11 12 13 14 15 11 C 0.000000 12 H 2.664614 0.000000 13 H 4.594421 2.495426 0.000000 14 H 1.083680 2.468710 4.779309 0.000000 15 S 3.090381 4.874122 5.854787 3.782286 0.000000 16 O 2.062314 4.020794 5.561160 2.484901 1.458418 17 O 4.133390 5.297123 5.727511 4.780367 1.427498 18 H 1.085336 3.720504 5.570331 1.814389 3.050119 19 H 3.957699 5.585583 5.928610 5.017666 2.776648 16 17 18 19 16 O 0.000000 17 O 2.617670 0.000000 18 H 2.152352 4.319374 0.000000 19 H 3.692092 3.156536 3.711424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663048 0.8141238 0.6910056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4291017968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 6.061110 -3.627910 -0.398992 Rot= 1.000000 0.000027 0.000017 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558057100818E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-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 0.000147314 0.000236738 -0.000061600 2 6 -0.000201362 0.000172649 0.000189315 3 6 0.000347591 0.000147626 -0.000567118 4 6 0.000165334 -0.000773265 -0.000281739 5 6 -0.000409059 0.000044611 0.000200640 6 6 0.000026504 -0.000191984 0.000126770 7 1 0.000096642 -0.000090736 0.000041196 8 1 -0.000001602 0.000005418 0.000007570 9 1 -0.000002160 0.000008033 0.000004707 10 6 -0.001601857 0.000015843 -0.001423017 11 6 -0.002427333 -0.000874373 -0.001294623 12 1 -0.000022977 -0.000004110 0.000007237 13 1 -0.000002976 0.000014568 0.000013763 14 1 -0.000149513 -0.000117913 -0.000117721 15 16 0.001208325 -0.000235372 0.001950831 16 8 0.002416898 0.001283601 0.001144253 17 8 0.000261786 0.000302401 0.000126878 18 1 0.000190171 0.000063013 0.000007915 19 1 -0.000041726 -0.000006748 -0.000075257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427333 RMS 0.000712758 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 = 0.000003069 at pt 43 Maximum DWI gradient std dev = 0.071483059 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.26575 # 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 2.558361 -1.158849 -0.211020 2 6 0 1.468123 -1.390234 0.563310 3 6 0 0.531980 -0.325166 0.893819 4 6 0 0.801644 0.999493 0.367890 5 6 0 1.971980 1.182578 -0.476428 6 6 0 2.819735 0.157713 -0.745006 7 1 0 -1.198107 0.134130 2.113720 8 1 0 3.261404 -1.955705 -0.454582 9 1 0 1.256588 -2.382312 0.960655 10 6 0 -0.660035 -0.611619 1.539004 11 6 0 -0.122926 2.013039 0.521355 12 1 0 2.146186 2.180741 -0.878830 13 1 0 3.702850 0.292334 -1.365518 14 1 0 -0.060713 2.932509 -0.049571 15 16 0 -2.015221 -0.269463 -0.256198 16 8 0 -1.694263 1.153355 -0.413362 17 8 0 -1.771927 -1.368192 -1.137303 18 1 0 -0.837584 2.053220 1.337975 19 1 0 -0.882606 -1.619557 1.867382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357109 0.000000 3 C 2.453959 1.456012 0.000000 4 C 2.842470 2.488610 1.450532 0.000000 5 C 2.428285 2.820335 2.494889 1.454675 0.000000 6 C 1.444574 2.436121 2.855301 2.453533 1.356898 7 H 4.602962 3.440384 2.166175 2.792092 4.225821 8 H 1.090216 2.138157 3.453490 3.931930 3.392920 9 H 2.136421 1.089426 2.182057 3.463373 3.909659 10 C 3.704068 2.467241 1.385359 2.470566 3.769431 11 C 4.217410 3.757056 2.456591 1.380455 2.464522 12 H 3.430557 3.910422 3.468071 2.181158 1.090231 13 H 2.179141 3.397855 3.942122 3.452792 2.139842 14 H 4.860538 4.625913 3.442923 2.157425 2.715936 15 S 4.659474 3.749854 2.795331 3.151899 4.249082 16 O 4.844795 4.174257 2.975047 2.619843 3.666901 17 O 4.433194 3.659302 3.243663 3.807205 4.578211 18 H 4.924349 4.215895 2.780234 2.176803 3.455969 19 H 4.046265 2.697985 2.150425 3.456096 4.636170 6 7 8 9 10 6 C 0.000000 7 H 4.931118 0.000000 8 H 2.178520 5.554352 0.000000 9 H 3.435758 3.699672 2.490818 0.000000 10 C 4.232892 1.084418 4.599852 2.672693 0.000000 11 C 3.702048 2.687367 5.306324 4.627652 2.865821 12 H 2.136404 4.932369 4.305099 4.999654 4.638757 13 H 1.087681 6.012446 2.465433 4.306857 5.318660 14 H 4.059570 3.715429 5.924114 5.568049 3.929835 15 S 4.878341 2.539109 5.543062 4.080392 2.275159 16 O 4.634379 2.769681 5.850349 4.805870 2.827807 17 O 4.854446 3.627036 5.113286 3.821227 2.995216 18 H 4.616031 2.101110 6.007199 4.919540 2.678303 19 H 4.867298 1.798789 4.762073 2.445425 1.083194 11 12 13 14 15 11 C 0.000000 12 H 2.671612 0.000000 13 H 4.599747 2.495225 0.000000 14 H 1.084090 2.474516 4.781908 0.000000 15 S 3.065157 4.869135 5.851712 3.757050 0.000000 16 O 2.020359 4.002653 5.547682 2.442584 1.467013 17 O 4.111335 5.292763 5.725610 4.754728 1.429245 18 H 1.085918 3.719323 5.570021 1.817129 3.053371 19 H 3.947741 5.581893 5.927342 5.007147 2.759558 16 17 18 19 16 O 0.000000 17 O 2.624561 0.000000 18 H 2.147286 4.325050 0.000000 19 H 3.680981 3.143598 3.711009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745654 0.8172360 0.6928977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7625013175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000218 -0.000117 -0.000108 Rot= 1.000000 0.000020 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620611535891E-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=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-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=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292194 0.000485519 -0.000111640 2 6 -0.000360306 0.000409119 0.000396490 3 6 0.000606456 0.000240999 -0.001201078 4 6 0.000143512 -0.001576533 -0.000676657 5 6 -0.000832709 0.000042914 0.000470199 6 6 0.000045403 -0.000358714 0.000293068 7 1 0.000170956 -0.000135000 0.000109946 8 1 -0.000007012 0.000008645 0.000014757 9 1 -0.000005931 0.000023802 0.000013512 10 6 -0.003647899 0.000089098 -0.003624053 11 6 -0.005661486 -0.002425962 -0.003259822 12 1 -0.000051528 -0.000007583 0.000027654 13 1 -0.000005658 0.000036321 0.000029726 14 1 -0.000436494 -0.000272631 -0.000375201 15 16 0.002933304 -0.000328051 0.004755558 16 8 0.005986848 0.003005462 0.002962625 17 8 0.000645468 0.000669388 0.000282178 18 1 0.000306465 0.000101501 0.000106958 19 1 -0.000121582 -0.000008296 -0.000214220 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986848 RMS 0.001718519 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 = 0.000004401 at pt 68 Maximum DWI gradient std dev = 0.039601410 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53142 # 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 2.559159 -1.157390 -0.211259 2 6 0 1.467275 -1.388860 0.564470 3 6 0 0.533417 -0.324458 0.890102 4 6 0 0.801429 0.994775 0.365734 5 6 0 1.969553 1.182494 -0.474898 6 6 0 2.819806 0.156781 -0.744035 7 1 0 -1.193133 0.131646 2.120093 8 1 0 3.261066 -1.955544 -0.454065 9 1 0 1.256275 -2.381195 0.961173 10 6 0 -0.671840 -0.611215 1.526054 11 6 0 -0.141550 2.003981 0.509653 12 1 0 2.144141 2.180396 -0.877531 13 1 0 3.702565 0.293846 -1.364417 14 1 0 -0.079424 2.920931 -0.066285 15 16 0 -2.011480 -0.269700 -0.250062 16 8 0 -1.678767 1.161002 -0.405514 17 8 0 -1.770238 -1.366702 -1.136701 18 1 0 -0.830843 2.056586 1.347900 19 1 0 -0.887615 -1.619673 1.858295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359244 0.000000 3 C 2.451613 1.452955 0.000000 4 C 2.838019 2.482853 1.444703 0.000000 5 C 2.427385 2.818586 2.489300 1.451349 0.000000 6 C 1.441816 2.435268 2.851241 2.451054 1.359210 7 H 4.601794 3.436520 2.168382 2.793035 4.223842 8 H 1.090265 2.139213 3.450696 3.927629 3.393483 9 H 2.137709 1.089322 2.181225 3.458121 3.907805 10 C 3.708897 2.470868 1.392590 2.469022 3.768044 11 C 4.219930 3.755355 2.453966 1.388676 2.470008 12 H 3.428845 3.908594 3.463128 2.180432 1.090140 13 H 2.177897 3.398326 3.938103 3.449828 2.141090 14 H 4.859613 4.622166 3.438429 2.161624 2.717983 15 S 4.656204 3.744023 2.789170 3.144926 4.243588 16 O 4.834531 4.164161 2.962932 2.602657 3.649042 17 O 4.432148 3.657316 3.240530 3.800968 4.574103 18 H 4.924706 4.214998 2.782113 2.180918 3.453816 19 H 4.046852 2.696806 2.152745 3.451948 4.632422 6 7 8 9 10 6 C 0.000000 7 H 4.930268 0.000000 8 H 2.177318 5.551805 0.000000 9 H 3.434194 3.695546 2.490635 0.000000 10 C 4.234940 1.084653 4.603894 2.677601 0.000000 11 C 3.708573 2.684210 5.308897 4.624668 2.855439 12 H 2.137607 4.931585 4.304980 4.997725 4.636817 13 H 1.087623 6.011320 2.466459 4.306802 5.320655 14 H 4.062684 3.714930 5.923618 5.563478 3.919509 15 S 4.875163 2.539372 5.539262 4.074766 2.250745 16 O 4.621711 2.770218 5.840990 4.798902 2.808133 17 O 4.852184 3.631089 5.111433 3.819693 2.977835 18 H 4.616567 2.105453 6.007328 4.919301 2.678467 19 H 4.865479 1.796941 4.761447 2.445610 1.083480 11 12 13 14 15 11 C 0.000000 12 H 2.679513 0.000000 13 H 4.605857 2.494957 0.000000 14 H 1.084601 2.480071 4.784366 0.000000 15 S 3.040301 4.864759 5.848903 3.734533 0.000000 16 O 1.977670 3.984544 5.534454 2.402149 1.477083 17 O 4.089574 5.288803 5.723709 4.731642 1.430992 18 H 1.086531 3.717311 5.569174 1.819791 3.059248 19 H 3.937806 5.578245 5.925975 4.997425 2.744207 16 17 18 19 16 O 0.000000 17 O 2.632924 0.000000 18 H 2.143713 4.332968 0.000000 19 H 3.671908 3.132575 3.711955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822838 0.8201652 0.6946278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0698986615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746871921598E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529172 0.000842739 -0.000225319 2 6 -0.000578570 0.000760573 0.000705955 3 6 0.001081810 0.000371920 -0.002076567 4 6 0.000248800 -0.002682213 -0.001199689 5 6 -0.001369810 0.000058370 0.000919119 6 6 0.000097482 -0.000665550 0.000512306 7 1 0.000293396 -0.000189617 0.000243423 8 1 -0.000019541 0.000007938 0.000017408 9 1 -0.000014166 0.000045114 0.000019233 10 6 -0.006378942 0.000265076 -0.006510814 11 6 -0.010232765 -0.004580115 -0.005977016 12 1 -0.000086912 -0.000015566 0.000053748 13 1 -0.000013971 0.000062290 0.000040414 14 1 -0.000760030 -0.000468517 -0.000662139 15 16 0.004954611 -0.000780386 0.008360242 16 8 0.010800910 0.005816118 0.005443629 17 8 0.001157716 0.000964074 0.000421863 18 1 0.000487852 0.000189585 0.000278828 19 1 -0.000197039 -0.000001833 -0.000364623 ------------------------------------------------------------------- Cartesian Forces: Max 0.010800910 RMS 0.003090309 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 = 0.000004741 at pt 68 Maximum DWI gradient std dev = 0.017383564 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.79715 # 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 2.560103 -1.155846 -0.211656 2 6 0 1.466339 -1.387427 0.565746 3 6 0 0.535355 -0.323754 0.886280 4 6 0 0.801728 0.989876 0.363534 5 6 0 1.967162 1.182530 -0.473142 6 6 0 2.819971 0.155578 -0.743075 7 1 0 -1.187287 0.128921 2.127113 8 1 0 3.260587 -1.955514 -0.453763 9 1 0 1.255924 -2.380137 0.961532 10 6 0 -0.683635 -0.610682 1.513604 11 6 0 -0.160700 1.995024 0.498012 12 1 0 2.142261 2.180021 -0.876301 13 1 0 3.702161 0.295234 -1.363617 14 1 0 -0.096323 2.910426 -0.081275 15 16 0 -2.008068 -0.270291 -0.244169 16 8 0 -1.663400 1.169541 -0.397707 17 8 0 -1.768585 -1.365536 -1.136194 18 1 0 -0.822686 2.061066 1.357929 19 1 0 -0.891753 -1.619604 1.850388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361728 0.000000 3 C 2.448969 1.449439 0.000000 4 C 2.833170 2.476725 1.438694 0.000000 5 C 2.426512 2.816876 2.483343 1.447542 0.000000 6 C 1.438670 2.434377 2.846757 2.448252 1.361902 7 H 4.600370 3.432042 2.170732 2.794215 4.221608 8 H 1.090303 2.140431 3.447499 3.922917 3.394208 9 H 2.139191 1.089218 2.180274 3.452663 3.905989 10 C 3.714238 2.474703 1.400642 2.467944 3.766894 11 C 4.223078 3.754040 2.451933 1.398097 2.476102 12 H 3.427004 3.906795 3.457995 2.179602 1.090038 13 H 2.176452 3.398924 3.933681 3.446460 2.142536 14 H 4.858823 4.618667 3.434399 2.166301 2.719770 15 S 4.653327 3.738377 2.783842 3.138834 4.238581 16 O 4.824937 4.154707 2.951792 2.586237 3.631368 17 O 4.431284 3.655381 3.237877 3.795215 4.570348 18 H 4.924976 4.214178 2.784618 2.185175 3.450782 19 H 4.047518 2.695331 2.155311 3.447897 4.628622 6 7 8 9 10 6 C 0.000000 7 H 4.929179 0.000000 8 H 2.175903 5.548817 0.000000 9 H 3.432459 3.690966 2.490389 0.000000 10 C 4.237335 1.084929 4.608252 2.682842 0.000000 11 C 3.715946 2.681453 5.312046 4.622089 2.845100 12 H 2.139020 4.930862 4.304862 4.995825 4.635230 13 H 1.087583 6.009955 2.467527 4.306739 5.322996 14 H 4.065948 3.715367 5.923256 5.559323 3.909830 15 S 4.872395 2.540872 5.535579 4.069251 2.227050 16 O 4.609556 2.772055 5.832217 4.792723 2.789667 17 O 4.850069 3.635997 5.109438 3.818052 2.961139 18 H 4.616714 2.111342 6.007351 4.919557 2.679890 19 H 4.863559 1.794785 4.760659 2.445607 1.083817 11 12 13 14 15 11 C 0.000000 12 H 2.688232 0.000000 13 H 4.612661 2.494631 0.000000 14 H 1.085209 2.485320 4.786659 0.000000 15 S 3.015834 4.860952 5.846341 3.714601 0.000000 16 O 1.934384 3.966507 5.521470 2.363586 1.488451 17 O 4.068081 5.285189 5.721795 4.710961 1.432697 18 H 1.087218 3.714411 5.567694 1.822175 3.067096 19 H 3.927963 5.574695 5.924565 4.988506 2.730196 16 17 18 19 16 O 0.000000 17 O 2.642544 0.000000 18 H 2.140999 4.342462 0.000000 19 H 3.664519 3.122988 3.714111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894833 0.8229252 0.6962027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3546178956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955762165000E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878749 0.001314920 -0.000411258 2 6 -0.000868727 0.001202568 0.001130380 3 6 0.001803334 0.000462103 -0.003172078 4 6 0.000522187 -0.004036197 -0.001893703 5 6 -0.002008610 0.000127178 0.001549149 6 6 0.000190796 -0.001137696 0.000787605 7 1 0.000465641 -0.000262242 0.000430256 8 1 -0.000039429 0.000002866 0.000014736 9 1 -0.000024605 0.000068295 0.000020433 10 6 -0.009700340 0.000507297 -0.009892516 11 6 -0.016067658 -0.007241113 -0.009352186 12 1 -0.000126715 -0.000026894 0.000081417 13 1 -0.000029027 0.000091166 0.000043713 14 1 -0.001091844 -0.000677166 -0.000950618 15 16 0.007102270 -0.001740673 0.012614857 16 8 0.016718564 0.009832380 0.008475025 17 8 0.001788281 0.001165118 0.000541900 18 1 0.000750697 0.000340404 0.000497302 19 1 -0.000263563 0.000007687 -0.000514414 ------------------------------------------------------------------- Cartesian Forces: Max 0.016718564 RMS 0.004790902 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 = 0.000003859 at pt 69 Maximum DWI gradient std dev = 0.009311087 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.06290 # 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 2.561178 -1.154243 -0.212166 2 6 0 1.465337 -1.385970 0.567120 3 6 0 0.537612 -0.323196 0.882424 4 6 0 0.802386 0.984976 0.361229 5 6 0 1.964809 1.182687 -0.471211 6 6 0 2.820210 0.154165 -0.742113 7 1 0 -1.180909 0.125970 2.134323 8 1 0 3.259998 -1.955585 -0.453624 9 1 0 1.255578 -2.379167 0.961760 10 6 0 -0.695312 -0.610080 1.501612 11 6 0 -0.180249 1.986115 0.486411 12 1 0 2.140510 2.179632 -0.875160 13 1 0 3.701657 0.296531 -1.363071 14 1 0 -0.111648 2.900873 -0.094745 15 16 0 -2.004935 -0.271177 -0.238461 16 8 0 -1.648125 1.178849 -0.389950 17 8 0 -1.766945 -1.364610 -1.135753 18 1 0 -0.813377 2.066423 1.367594 19 1 0 -0.895314 -1.619451 1.843276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364497 0.000000 3 C 2.446137 1.445538 0.000000 4 C 2.828142 2.470482 1.432852 0.000000 5 C 2.425696 2.815244 2.477277 1.443355 0.000000 6 C 1.435226 2.433473 2.842050 2.445245 1.364901 7 H 4.598714 3.427055 2.173089 2.795570 4.219123 8 H 1.090322 2.141773 3.443996 3.918002 3.395081 9 H 2.140825 1.089119 2.179171 3.447242 3.904256 10 C 3.719929 2.478645 1.409183 2.467342 3.765937 11 C 4.226734 3.753055 2.450524 1.408375 2.482702 12 H 3.425090 3.905067 3.452902 2.178632 1.089929 13 H 2.174861 3.399643 3.929057 3.442810 2.144138 14 H 4.858163 4.615406 3.430892 2.171182 2.721316 15 S 4.650794 3.732896 2.779143 3.133464 4.234000 16 O 4.815927 4.145832 2.941516 2.570381 3.613849 17 O 4.430566 3.653476 3.235516 3.789851 4.566873 18 H 4.925033 4.213349 2.787623 2.189289 3.446811 19 H 4.048283 2.693652 2.157960 3.444080 4.624838 6 7 8 9 10 6 C 0.000000 7 H 4.927843 0.000000 8 H 2.174324 5.545449 0.000000 9 H 3.430602 3.686066 2.490067 0.000000 10 C 4.239961 1.085310 4.612788 2.688323 0.000000 11 C 3.723985 2.679006 5.315634 4.619875 2.834810 12 H 2.140609 4.930146 4.304761 4.993999 4.633942 13 H 1.087569 6.008353 2.468640 4.306681 5.325569 14 H 4.069310 3.716470 5.923004 5.555568 3.900745 15 S 4.869970 2.543000 5.532003 4.063877 2.204047 16 O 4.597827 2.774671 5.823951 4.787284 2.772386 17 O 4.848054 3.641245 5.107320 3.816351 2.945066 18 H 4.616335 2.118564 6.007143 4.920218 2.682456 19 H 4.861591 1.792420 4.759764 2.445521 1.084235 11 12 13 14 15 11 C 0.000000 12 H 2.697637 0.000000 13 H 4.620008 2.494255 0.000000 14 H 1.085924 2.490272 4.788794 0.000000 15 S 2.991703 4.857630 5.843991 3.696903 0.000000 16 O 1.890595 3.948513 5.508686 2.326645 1.500945 17 O 4.046775 5.281834 5.719849 4.692340 1.434353 18 H 1.088018 3.710554 5.565481 1.824052 3.076296 19 H 3.918228 5.571280 5.923157 4.980300 2.717119 16 17 18 19 16 O 0.000000 17 O 2.653211 0.000000 18 H 2.138586 4.352933 0.000000 19 H 3.658484 3.114370 3.717345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962150 0.8255448 0.6976412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6216093281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126119264288E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318244 0.001848346 -0.000637540 2 6 -0.001199740 0.001669385 0.001635313 3 6 0.002625094 0.000382451 -0.004353927 4 6 0.000880530 -0.005400885 -0.002765548 5 6 -0.002683368 0.000265933 0.002296302 6 6 0.000316856 -0.001717586 0.001103931 7 1 0.000657087 -0.000350183 0.000621906 8 1 -0.000064077 -0.000006244 0.000007732 9 1 -0.000032646 0.000088282 0.000017725 10 6 -0.013230745 0.000760369 -0.013422938 11 6 -0.022621149 -0.010203340 -0.013093398 12 1 -0.000166695 -0.000038769 0.000106890 13 1 -0.000049846 0.000121418 0.000039740 14 1 -0.001398494 -0.000872804 -0.001209751 15 16 0.009186881 -0.003121812 0.017180266 16 8 0.023224874 0.014715735 0.011776457 17 8 0.002497000 0.001309267 0.000657862 18 1 0.001069338 0.000535397 0.000704746 19 1 -0.000329144 0.000015040 -0.000665768 ------------------------------------------------------------------- Cartesian Forces: Max 0.023224874 RMS 0.006670074 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 = 0.000001564 at pt 71 Maximum DWI gradient std dev = 0.005942305 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.32866 # 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 2.562356 -1.152615 -0.212736 2 6 0 1.464305 -1.384526 0.568568 3 6 0 0.539967 -0.322912 0.878604 4 6 0 0.803200 0.980262 0.358763 5 6 0 1.962507 1.182952 -0.469159 6 6 0 2.820501 0.152624 -0.741138 7 1 0 -1.174351 0.122822 2.141281 8 1 0 3.259330 -1.955733 -0.453599 9 1 0 1.255279 -2.378301 0.961896 10 6 0 -0.706774 -0.609454 1.489980 11 6 0 -0.200062 1.977151 0.474804 12 1 0 2.138857 2.179252 -0.874100 13 1 0 3.701071 0.297776 -1.362721 14 1 0 -0.125704 2.892079 -0.106958 15 16 0 -2.002012 -0.272286 -0.232862 16 8 0 -1.632890 1.188785 -0.382229 17 8 0 -1.765297 -1.363830 -1.135348 18 1 0 -0.803226 2.072384 1.376462 19 1 0 -0.898612 -1.619301 1.836553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367455 0.000000 3 C 2.443253 1.441370 0.000000 4 C 2.823190 2.464407 1.427511 0.000000 5 C 2.424963 2.813721 2.471378 1.438934 0.000000 6 C 1.431607 2.432577 2.837346 2.442186 1.368101 7 H 4.596859 3.421700 2.175297 2.797013 4.216414 8 H 1.090315 2.143180 3.440320 3.913128 3.396076 9 H 2.142548 1.089031 2.177897 3.442106 3.902642 10 C 3.725785 2.482603 1.417833 2.467158 3.765104 11 C 4.230733 3.752304 2.449692 1.419080 2.489684 12 H 3.423170 3.903438 3.448079 2.177501 1.089813 13 H 2.173194 3.400462 3.924458 3.439034 2.145832 14 H 4.857613 4.612354 3.427917 2.175960 2.722670 15 S 4.648530 3.727562 2.774811 3.128595 4.229771 16 O 4.807387 4.137458 2.931934 2.554816 3.596453 17 O 4.429944 3.651587 3.233228 3.784747 4.563599 18 H 4.924765 4.212436 2.790963 2.192954 3.441902 19 H 4.049158 2.691892 2.160509 3.440604 4.621139 6 7 8 9 10 6 C 0.000000 7 H 4.926263 0.000000 8 H 2.172653 5.541780 0.000000 9 H 3.428677 3.680988 2.489660 0.000000 10 C 4.242678 1.085841 4.617353 2.693946 0.000000 11 C 3.732454 2.676737 5.319484 4.617926 2.824512 12 H 2.142321 4.929379 4.304694 4.992283 4.632858 13 H 1.087584 6.006528 2.469806 4.306638 5.328233 14 H 4.072704 3.717932 5.922828 5.552159 3.892119 15 S 4.867804 2.545130 5.528511 4.058657 2.181630 16 O 4.586408 2.777523 5.816090 4.782499 2.756179 17 O 4.846089 3.646320 5.105096 3.814639 2.929488 18 H 4.615312 2.126846 6.006598 4.921170 2.685972 19 H 4.859631 1.789940 4.758830 2.445477 1.084760 11 12 13 14 15 11 C 0.000000 12 H 2.707569 0.000000 13 H 4.627703 2.493836 0.000000 14 H 1.086770 2.494968 4.790778 0.000000 15 S 2.967790 4.854690 5.841807 3.680976 0.000000 16 O 1.846354 3.930526 5.496035 2.290981 1.514361 17 O 4.025507 5.278646 5.717851 4.675320 1.435961 18 H 1.088974 3.705712 5.562468 1.825231 3.086177 19 H 3.908555 5.568022 5.921792 4.972642 2.704518 16 17 18 19 16 O 0.000000 17 O 2.664688 0.000000 18 H 2.135903 4.363753 0.000000 19 H 3.653423 3.106220 3.721468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025772 0.8280642 0.6989709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8775812596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000040 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166629443818E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001782114 0.002344942 -0.000839234 2 6 -0.001499241 0.002069445 0.002145222 3 6 0.003280587 0.000035346 -0.005427336 4 6 0.001126586 -0.006458144 -0.003765070 5 6 -0.003285254 0.000460625 0.003042978 6 6 0.000451320 -0.002276224 0.001431963 7 1 0.000822900 -0.000443617 0.000759025 8 1 -0.000088708 -0.000017837 -0.000001040 9 1 -0.000033238 0.000100412 0.000013596 10 6 -0.016434385 0.000966507 -0.016708103 11 6 -0.028986476 -0.013191578 -0.016762821 12 1 -0.000201682 -0.000047470 0.000127763 13 1 -0.000073593 0.000151267 0.000031290 14 1 -0.001648196 -0.001034539 -0.001413843 15 16 0.011046446 -0.004653176 0.021626083 16 8 0.029531310 0.019780815 0.014941154 17 8 0.003224007 0.001463174 0.000787387 18 1 0.001389885 0.000734372 0.000834454 19 1 -0.000404382 0.000015681 -0.000823469 ------------------------------------------------------------------- Cartesian Forces: Max 0.029531310 RMS 0.008495078 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 = 0.000003310 at pt 27 Maximum DWI gradient std dev = 0.004623345 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.59444 # 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 2.563608 -1.151000 -0.213312 2 6 0 1.463285 -1.383131 0.570061 3 6 0 0.542218 -0.322983 0.874869 4 6 0 0.803967 0.975876 0.356094 5 6 0 1.960279 1.183309 -0.467033 6 6 0 2.820823 0.151039 -0.740138 7 1 0 -1.167917 0.119507 2.147621 8 1 0 3.258614 -1.955938 -0.453644 9 1 0 1.255071 -2.377548 0.961982 10 6 0 -0.717957 -0.608841 1.478578 11 6 0 -0.220009 1.968025 0.463142 12 1 0 2.137277 2.178903 -0.873102 13 1 0 3.700421 0.299008 -1.362506 14 1 0 -0.138763 2.883849 -0.118179 15 16 0 -1.999220 -0.273547 -0.227289 16 8 0 -1.617653 1.199208 -0.374532 17 8 0 -1.763615 -1.363101 -1.134947 18 1 0 -0.792555 2.078678 1.384182 19 1 0 -0.901929 -1.619215 1.829853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370499 0.000000 3 C 2.440444 1.437075 0.000000 4 C 2.818538 2.458738 1.422911 0.000000 5 C 2.424330 2.812327 2.465870 1.434442 0.000000 6 C 1.427939 2.431709 2.832840 2.439219 1.371388 7 H 4.594831 3.416115 2.177214 2.798440 4.213514 8 H 1.090284 2.144595 3.436611 3.908516 3.397164 9 H 2.144296 1.088954 2.176462 3.437448 3.901167 10 C 3.731635 2.486513 1.426261 2.467296 3.764327 11 C 4.234906 3.751687 2.449332 1.429806 2.496930 12 H 3.421305 3.901931 3.443697 2.176215 1.089691 13 H 2.171523 3.401350 3.920072 3.435285 2.147546 14 H 4.857145 4.609485 3.425442 2.180375 2.723878 15 S 4.646452 3.722349 2.770578 3.123980 4.225818 16 O 4.799210 4.129517 2.922860 2.539278 3.579163 17 O 4.429363 3.649704 3.230800 3.779747 4.560449 18 H 4.924087 4.211381 2.794458 2.195910 3.436099 19 H 4.050147 2.690176 2.162815 3.437519 4.617581 6 7 8 9 10 6 C 0.000000 7 H 4.924449 0.000000 8 H 2.170965 5.537890 0.000000 9 H 3.426740 3.675853 2.489164 0.000000 10 C 4.245361 1.086542 4.621826 2.699636 0.000000 11 C 3.741120 2.674513 5.323420 4.616136 2.814126 12 H 2.144095 4.928508 4.304677 4.990698 4.631877 13 H 1.087625 6.004492 2.471033 4.306615 5.330855 14 H 4.076056 3.719489 5.922689 5.549038 3.883810 15 S 4.865810 2.546714 5.525079 4.053590 2.159638 16 O 4.575194 2.780157 5.808544 4.778284 2.740896 17 O 4.844127 3.650786 5.102785 3.812962 2.914245 18 H 4.613570 2.135904 6.005639 4.922294 2.690211 19 H 4.857729 1.787422 4.757926 2.445592 1.085400 11 12 13 14 15 11 C 0.000000 12 H 2.717870 0.000000 13 H 4.635556 2.493379 0.000000 14 H 1.087781 2.499443 4.792607 0.000000 15 S 2.943966 4.852030 5.839730 3.666382 0.000000 16 O 1.801718 3.912528 5.483462 2.256291 1.528490 17 O 4.004124 5.275539 5.715774 4.659457 1.437526 18 H 1.090123 3.699905 5.558629 1.825605 3.096101 19 H 3.898872 5.564929 5.920503 4.965363 2.691970 16 17 18 19 16 O 0.000000 17 O 2.676745 0.000000 18 H 2.132447 4.374336 0.000000 19 H 3.648983 3.098086 3.726257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086876 0.8305248 0.7002215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1294327193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216121179477E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-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=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-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 0.002194513 0.002712933 -0.000951995 2 6 -0.001693248 0.002323843 0.002579563 3 6 0.003542728 -0.000573288 -0.006245478 4 6 0.001072534 -0.006999894 -0.004800084 5 6 -0.003717938 0.000676856 0.003669997 6 6 0.000566885 -0.002679998 0.001741492 7 1 0.000925458 -0.000530557 0.000801885 8 1 -0.000108175 -0.000029543 -0.000008409 9 1 -0.000023136 0.000102327 0.000011416 10 6 -0.018871882 0.001080837 -0.019441111 11 6 -0.034244547 -0.015904222 -0.019920668 12 1 -0.000227430 -0.000050027 0.000143855 13 1 -0.000096560 0.000179069 0.000022711 14 1 -0.001816312 -0.001149068 -0.001547813 15 16 0.012590079 -0.006028639 0.025580900 16 8 0.034837081 0.024271766 0.017561797 17 8 0.003910982 0.001695506 0.000945642 18 1 0.001654087 0.000895034 0.000843677 19 1 -0.000495119 0.000007066 -0.000987378 ------------------------------------------------------------------- Cartesian Forces: Max 0.034837081 RMS 0.010037622 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 = 0.000005450 at pt 28 Maximum DWI gradient std dev = 0.003863346 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.86022 # 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 2.564910 -1.149426 -0.213848 2 6 0 1.462317 -1.381814 0.571580 3 6 0 0.544207 -0.323443 0.871226 4 6 0 0.804515 0.971886 0.353190 5 6 0 1.958138 1.183743 -0.464871 6 6 0 2.821161 0.149484 -0.739099 7 1 0 -1.161839 0.116039 2.153086 8 1 0 3.257884 -1.956181 -0.453719 9 1 0 1.254991 -2.376913 0.962060 10 6 0 -0.728846 -0.608270 1.467271 11 6 0 -0.239961 1.958664 0.451393 12 1 0 2.135758 2.178603 -0.872133 13 1 0 3.699718 0.300260 -1.362368 14 1 0 -0.151007 2.876040 -0.128630 15 16 0 -1.996489 -0.274905 -0.221655 16 8 0 -1.602404 1.209990 -0.366863 17 8 0 -1.761871 -1.362340 -1.134522 18 1 0 -0.781654 2.085068 1.390510 19 1 0 -0.905483 -1.619235 1.822894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373541 0.000000 3 C 2.437802 1.432782 0.000000 4 C 2.814337 2.453631 1.419154 0.000000 5 C 2.423811 2.811077 2.460888 1.430019 0.000000 6 C 1.424331 2.430887 2.828662 2.436453 1.374664 7 H 4.592651 3.410413 2.178738 2.799758 4.210457 8 H 1.090231 2.145972 3.432981 3.904318 3.398321 9 H 2.146013 1.088889 2.174903 3.433380 3.899848 10 C 3.737358 2.490347 1.434245 2.467643 3.763558 11 C 4.239112 3.751132 2.449325 1.440244 2.504333 12 H 3.419545 3.900565 3.439850 2.174809 1.089568 13 H 2.169902 3.402278 3.916018 3.431680 2.149219 14 H 4.856732 4.606781 3.423408 2.184256 2.724962 15 S 4.644482 3.717231 2.766203 3.119384 4.222071 16 O 4.791322 4.121970 2.914141 2.523574 3.561987 17 O 4.428771 3.647814 3.228053 3.774683 4.557350 18 H 4.922948 4.210146 2.797944 2.197985 3.429474 19 H 4.051256 2.688612 2.164798 3.434826 4.614205 6 7 8 9 10 6 C 0.000000 7 H 4.922412 0.000000 8 H 2.169330 5.533848 0.000000 9 H 3.424837 3.670751 2.488579 0.000000 10 C 4.247918 1.087405 4.626130 2.705355 0.000000 11 C 3.749783 2.672244 5.327303 4.614422 2.803599 12 H 2.145880 4.927501 4.304727 4.989262 4.630921 13 H 1.087686 6.002257 2.472325 4.306612 5.333335 14 H 4.079284 3.720969 5.922548 5.546165 3.875721 15 S 4.863909 2.547327 5.521682 4.048671 2.137877 16 O 4.564116 2.782260 5.801257 4.774580 2.726393 17 O 4.842123 3.654314 5.100399 3.811360 2.899152 18 H 4.611074 2.145493 6.004227 4.923491 2.694949 19 H 4.855930 1.784915 4.757113 2.445968 1.086149 11 12 13 14 15 11 C 0.000000 12 H 2.728394 0.000000 13 H 4.643393 2.492885 0.000000 14 H 1.088998 2.503699 4.794250 0.000000 15 S 2.920140 4.849566 5.837707 3.652795 0.000000 16 O 1.756789 3.894530 5.470935 2.222393 1.543147 17 O 3.982513 5.272441 5.713590 4.644413 1.439057 18 H 1.091490 3.693183 5.553969 1.825141 3.105539 19 H 3.889126 5.562004 5.919310 4.958344 2.679122 16 17 18 19 16 O 0.000000 17 O 2.689166 0.000000 18 H 2.127851 4.384203 0.000000 19 H 3.644894 3.089612 3.731508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146607 0.8329632 0.7014185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3830944022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272549031540E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002502654 0.002905685 -0.000939934 2 6 -0.001742852 0.002394659 0.002886273 3 6 0.003332121 -0.001340433 -0.006768891 4 6 0.000643152 -0.007018585 -0.005773592 5 6 -0.003938830 0.000879282 0.004102020 6 6 0.000645581 -0.002850250 0.002012986 7 1 0.000948523 -0.000601771 0.000744167 8 1 -0.000118683 -0.000038820 -0.000011762 9 1 -0.000001819 0.000094336 0.000014053 10 6 -0.020349792 0.001077404 -0.021465320 11 6 -0.037739902 -0.018047984 -0.022233539 12 1 -0.000241794 -0.000045394 0.000156707 13 1 -0.000115347 0.000203659 0.000018108 14 1 -0.001887682 -0.001208792 -0.001608663 15 16 0.013788387 -0.007038862 0.028821076 16 8 0.038534806 0.027608614 0.019326493 17 8 0.004518959 0.002048773 0.001139828 18 1 0.001821404 0.000990094 0.000730227 19 1 -0.000598885 -0.000011615 -0.001150236 ------------------------------------------------------------------- Cartesian Forces: Max 0.038534806 RMS 0.011139895 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 = 0.000006607 at pt 28 Maximum DWI gradient std dev = 0.003244729 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.12600 # 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 2.566249 -1.147911 -0.214307 2 6 0 1.461428 -1.380601 0.573113 3 6 0 0.545828 -0.324288 0.867645 4 6 0 0.804713 0.968291 0.350020 5 6 0 1.956088 1.184241 -0.462696 6 6 0 2.821505 0.148015 -0.738006 7 1 0 -1.156272 0.112415 2.157517 8 1 0 3.257170 -1.956447 -0.453792 9 1 0 1.255075 -2.376396 0.962169 10 6 0 -0.739476 -0.607770 1.455912 11 6 0 -0.259782 1.949054 0.439546 12 1 0 2.134290 2.178372 -0.871156 13 1 0 3.698976 0.301563 -1.362252 14 1 0 -0.162514 2.868573 -0.138480 15 16 0 -1.993753 -0.276320 -0.215871 16 8 0 -1.587169 1.221024 -0.359249 17 8 0 -1.760034 -1.361471 -1.134044 18 1 0 -0.770756 2.091375 1.395306 19 1 0 -0.909444 -1.619402 1.815452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376519 0.000000 3 C 2.435380 1.428590 0.000000 4 C 2.810656 2.449150 1.416233 0.000000 5 C 2.423412 2.809983 2.456482 1.425766 0.000000 6 C 1.420859 2.430125 2.824870 2.433948 1.377863 7 H 4.590330 3.404671 2.179822 2.800898 4.207269 8 H 1.090163 2.147283 3.429506 3.900609 3.399531 9 H 2.147661 1.088832 2.173272 3.429939 3.898692 10 C 3.742887 2.494109 1.441674 2.468093 3.762768 11 C 4.243250 3.750601 2.449563 1.450194 2.511785 12 H 3.417923 3.899351 3.436561 2.173326 1.089445 13 H 2.168368 3.403223 3.912348 3.428288 2.150809 14 H 4.856340 4.604240 3.421754 2.187518 2.725906 15 S 4.642552 3.712170 2.761481 3.114594 4.218460 16 O 4.783695 4.114813 2.905672 2.507595 3.544957 17 O 4.428120 3.645897 3.224827 3.769371 4.554220 18 H 4.921324 4.208712 2.801293 2.199100 3.422096 19 H 4.052489 2.687278 2.166442 3.432488 4.611035 6 7 8 9 10 6 C 0.000000 7 H 4.920165 0.000000 8 H 2.167796 5.529701 0.000000 9 H 3.423003 3.665737 2.487908 0.000000 10 C 4.250302 1.088409 4.630235 2.711098 0.000000 11 C 3.758284 2.669899 5.331036 4.612748 2.792929 12 H 2.147636 4.926342 4.304855 4.987987 4.629942 13 H 1.087757 5.999832 2.473681 4.306628 5.335615 14 H 4.082307 3.722307 5.922371 5.543527 3.867807 15 S 4.862035 2.546656 5.518299 4.043881 2.116111 16 O 4.553153 2.783666 5.794210 4.771365 2.712541 17 O 4.840030 3.656671 5.097948 3.809864 2.884004 18 H 4.607819 2.155428 6.002350 4.924690 2.700006 19 H 4.854265 1.782448 4.756442 2.446686 1.086994 11 12 13 14 15 11 C 0.000000 12 H 2.738998 0.000000 13 H 4.651072 2.492354 0.000000 14 H 1.090455 2.507688 4.795650 0.000000 15 S 2.896293 4.847231 5.835691 3.640025 0.000000 16 O 1.711740 3.876573 5.458456 2.189246 1.558174 17 O 3.960621 5.269284 5.711265 4.629956 1.440562 18 H 1.093081 3.685609 5.548518 1.823869 3.114095 19 H 3.879311 5.559250 5.918229 4.951533 2.665683 16 17 18 19 16 O 0.000000 17 O 2.701753 0.000000 18 H 2.121910 4.392997 0.000000 19 H 3.640968 3.080513 3.737060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206004 0.8354105 0.7025815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6432394735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333240609593E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002685798 0.002923892 -0.000798585 2 6 -0.001649861 0.002285079 0.003048353 3 6 0.002703635 -0.002131381 -0.007043166 4 6 -0.000113442 -0.006650564 -0.006611668 5 6 -0.003958004 0.001042441 0.004315160 6 6 0.000682047 -0.002773485 0.002239451 7 1 0.000895838 -0.000653064 0.000604998 8 1 -0.000118178 -0.000043533 -0.000009452 9 1 0.000029010 0.000078680 0.000023236 10 6 -0.020888145 0.000946331 -0.022745868 11 6 -0.039118462 -0.019354378 -0.023488495 12 1 -0.000244550 -0.000034196 0.000168514 13 1 -0.000127622 0.000224220 0.000020451 14 1 -0.001855783 -0.001209519 -0.001601442 15 16 0.014632552 -0.007605834 0.031256318 16 8 0.040243537 0.029450930 0.020030918 17 8 0.005031804 0.002532221 0.001367652 18 1 0.001876498 0.001011812 0.000524426 19 1 -0.000706672 -0.000039653 -0.001300801 ------------------------------------------------------------------- Cartesian Forces: Max 0.040243537 RMS 0.011720168 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 = 0.000007105 at pt 19 Maximum DWI gradient std dev = 0.002859641 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.39179 # 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 2.567618 -1.146460 -0.214655 2 6 0 1.460636 -1.379507 0.574658 3 6 0 0.547008 -0.325505 0.864057 4 6 0 0.804463 0.965034 0.346539 5 6 0 1.954118 1.184797 -0.460515 6 6 0 2.821848 0.146675 -0.736833 7 1 0 -1.151322 0.108603 2.160822 8 1 0 3.256507 -1.956713 -0.453829 9 1 0 1.255360 -2.376000 0.962354 10 6 0 -0.749930 -0.607375 1.444336 11 6 0 -0.279319 1.939239 0.427613 12 1 0 2.132867 2.178227 -0.870125 13 1 0 3.698203 0.302948 -1.362102 14 1 0 -0.173278 2.861422 -0.147873 15 16 0 -1.990951 -0.277770 -0.209828 16 8 0 -1.572018 1.232212 -0.351747 17 8 0 -1.758061 -1.360414 -1.133486 18 1 0 -0.760022 2.097475 1.398519 19 1 0 -0.913951 -1.619759 1.807327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379397 0.000000 3 C 2.433198 1.424566 0.000000 4 C 2.807501 2.445296 1.414071 0.000000 5 C 2.423136 2.809051 2.452644 1.421738 0.000000 6 C 1.417568 2.429432 2.821471 2.431717 1.380943 7 H 4.587875 3.398929 2.180453 2.801820 4.203970 8 H 1.090084 2.148512 3.426229 3.897398 3.400786 9 H 2.149218 1.088781 2.171625 3.427104 3.897703 10 C 3.748199 2.497825 1.448525 2.468555 3.761943 11 C 4.247246 3.750086 2.449973 1.459532 2.519166 12 H 3.416459 3.898303 3.433803 2.171812 1.089327 13 H 2.166942 3.404174 3.909062 3.425134 2.152289 14 H 4.855934 4.601870 3.420427 2.190139 2.726652 15 S 4.640603 3.707114 2.756219 3.109412 4.214916 16 O 4.776344 4.108076 2.897401 2.491314 3.528132 17 O 4.427362 3.643917 3.220957 3.763603 4.550963 18 H 4.919211 4.207075 2.804427 2.199250 3.414023 19 H 4.053856 2.686235 2.167776 3.430452 4.608087 6 7 8 9 10 6 C 0.000000 7 H 4.917717 0.000000 8 H 2.166394 5.525477 0.000000 9 H 3.421258 3.660833 2.487160 0.000000 10 C 4.252492 1.089537 4.634144 2.716898 0.000000 11 C 3.766492 2.667515 5.334553 4.611125 2.782165 12 H 2.149340 4.925026 4.305066 4.986880 4.628912 13 H 1.087833 5.997221 2.475100 4.306662 5.337665 14 H 4.085035 3.723528 5.922116 5.541137 3.860079 15 S 4.860136 2.544454 5.514907 4.039197 2.094046 16 O 4.542327 2.784329 5.787427 4.768660 2.699226 17 O 4.837791 3.657678 5.095430 3.808499 2.868547 18 H 4.603819 2.165603 6.000012 4.925849 2.705256 19 H 4.852755 1.780038 4.755953 2.447814 1.087928 11 12 13 14 15 11 C 0.000000 12 H 2.749523 0.000000 13 H 4.658456 2.491784 0.000000 14 H 1.092177 2.511316 4.796719 0.000000 15 S 2.872481 4.844975 5.833647 3.627988 0.000000 16 O 1.666841 3.858734 5.446060 2.156933 1.573433 17 O 3.938454 5.265991 5.708753 4.615937 1.442047 18 H 1.094885 3.677238 5.542304 1.821871 3.121499 19 H 3.869475 5.556666 5.917267 4.944935 2.651373 16 17 18 19 16 O 0.000000 17 O 2.714303 0.000000 18 H 2.114580 4.400469 0.000000 19 H 3.637085 3.070531 3.742812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266041 0.8378945 0.7037248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9135069161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395245804163E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002746009 0.002796367 -0.000542369 2 6 -0.001441087 0.002023042 0.003071113 3 6 0.001776150 -0.002834647 -0.007146982 4 6 -0.001073312 -0.006075083 -0.007267870 5 6 -0.003811572 0.001150143 0.004318286 6 6 0.000679122 -0.002478752 0.002421996 7 1 0.000782774 -0.000684810 0.000413916 8 1 -0.000105892 -0.000042089 -0.000000478 9 1 0.000066406 0.000058191 0.000039830 10 6 -0.020609359 0.000688872 -0.023306597 11 6 -0.038228359 -0.019585881 -0.023554746 12 1 -0.000236540 -0.000017879 0.000181353 13 1 -0.000131829 0.000240226 0.000031527 14 1 -0.001720758 -0.001149144 -0.001534338 15 16 0.015098906 -0.007748059 0.032867386 16 8 0.039741310 0.029638136 0.019544620 17 8 0.005450083 0.003130395 0.001618850 18 1 0.001824554 0.000967233 0.000271698 19 1 -0.000806607 -0.000076259 -0.001427195 ------------------------------------------------------------------- Cartesian Forces: Max 0.039741310 RMS 0.011746535 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= -0.0023825945 Current lowest Hessian eigenvalue = 0.0002670389 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007318 at pt 19 Maximum DWI gradient std dev = 0.002621595 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.65757 # 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 2.569028 -1.145065 -0.214854 2 6 0 1.459953 -1.378551 0.576223 3 6 0 0.547685 -0.327089 0.860348 4 6 0 0.803683 0.962016 0.342673 5 6 0 1.952206 1.185406 -0.458323 6 6 0 2.822190 0.145498 -0.735545 7 1 0 -1.147060 0.104527 2.162943 8 1 0 3.255937 -1.956953 -0.453788 9 1 0 1.255894 -2.375725 0.962670 10 6 0 -0.760349 -0.607130 1.432321 11 6 0 -0.298362 1.929335 0.415630 12 1 0 2.131480 2.178187 -0.868977 13 1 0 3.697414 0.304456 -1.361852 14 1 0 -0.183214 2.854607 -0.156936 15 16 0 -1.988019 -0.279252 -0.203383 16 8 0 -1.557074 1.243463 -0.344461 17 8 0 -1.755888 -1.359079 -1.132812 18 1 0 -0.749541 2.103306 1.400167 19 1 0 -0.919146 -1.620373 1.798290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382160 0.000000 3 C 2.431249 1.420750 0.000000 4 C 2.804830 2.442026 1.412556 0.000000 5 C 2.422982 2.808287 2.449330 1.417958 0.000000 6 C 1.414483 2.428817 2.818437 2.429739 1.383883 7 H 4.585271 3.393186 2.180643 2.802511 4.200570 8 H 1.089998 2.149658 3.423162 3.894648 3.402081 9 H 2.150676 1.088732 2.170009 3.424822 3.896887 10 C 3.753307 2.501546 1.454829 2.468957 3.761074 11 C 4.251044 3.749610 2.450515 1.468173 2.526318 12 H 3.415162 3.897427 3.431528 2.170303 1.089215 13 H 2.165634 3.405125 3.906125 3.422203 2.153645 14 H 4.855468 4.599690 3.419397 2.192140 2.727103 15 S 4.638582 3.701994 2.750201 3.103631 4.211365 16 O 4.769338 4.101837 2.889327 2.474781 3.511607 17 O 4.426437 3.641815 3.216230 3.757119 4.547450 18 H 4.916616 4.205244 2.807316 2.198486 3.405286 19 H 4.055370 2.685524 2.168850 3.428658 4.605363 6 7 8 9 10 6 C 0.000000 7 H 4.915064 0.000000 8 H 2.165138 5.521173 0.000000 9 H 3.419618 3.656021 2.486341 0.000000 10 C 4.254489 1.090784 4.637885 2.722817 0.000000 11 C 3.774272 2.665205 5.337805 4.609611 2.771417 12 H 2.150979 4.923558 4.305366 4.985950 4.627811 13 H 1.087909 5.994420 2.476581 4.306715 5.339480 14 H 4.087361 3.724752 5.921739 5.539037 3.852590 15 S 4.858161 2.540472 5.511484 4.034582 2.071282 16 O 4.531714 2.784307 5.780976 4.766540 2.686340 17 O 4.835325 3.657160 5.092829 3.807288 2.852444 18 H 4.599081 2.175998 5.997225 4.926956 2.710649 19 H 4.851414 1.777694 4.755676 2.449412 1.088949 11 12 13 14 15 11 C 0.000000 12 H 2.759760 0.000000 13 H 4.665394 2.491174 0.000000 14 H 1.094175 2.514429 4.797330 0.000000 15 S 2.848855 4.842757 5.831545 3.616705 0.000000 16 O 1.622503 3.841127 5.433826 2.125663 1.588798 17 O 3.916085 5.262460 5.705989 4.602259 1.443520 18 H 1.096879 3.668093 5.535343 1.819272 3.127585 19 H 3.859735 5.554250 5.916426 4.938619 2.635866 16 17 18 19 16 O 0.000000 17 O 2.726582 0.000000 18 H 2.105984 4.406453 0.000000 19 H 3.633166 3.059375 3.748740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327731 0.8404448 0.7048580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1968253064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455536740236E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002696079 0.002560920 -0.000192089 2 6 -0.001152505 0.001644667 0.002967750 3 6 0.000675890 -0.003382206 -0.007154550 4 6 -0.002084842 -0.005446266 -0.007712751 5 6 -0.003537219 0.001191533 0.004131293 6 6 0.000644743 -0.002013233 0.002563848 7 1 0.000628677 -0.000700223 0.000200928 8 1 -0.000081630 -0.000033274 0.000016122 9 1 0.000107061 0.000035723 0.000064030 10 6 -0.019645255 0.000311505 -0.023175614 11 6 -0.035029986 -0.018545618 -0.022351449 12 1 -0.000218784 0.000001982 0.000196828 13 1 -0.000126766 0.000251169 0.000052401 14 1 -0.001487895 -0.001027589 -0.001415848 15 16 0.015129350 -0.007531765 0.033647302 16 8 0.036903275 0.028118461 0.017784638 17 8 0.005783190 0.003813335 0.001876473 18 1 0.001682725 0.000871525 0.000019225 19 1 -0.000886109 -0.000120645 -0.001518538 ------------------------------------------------------------------- Cartesian Forces: Max 0.036903275 RMS 0.011215787 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 = 0.000007442 at pt 29 Maximum DWI gradient std dev = 0.002562137 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.92333 # 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 2.570500 -1.143709 -0.214850 2 6 0 1.459391 -1.377751 0.577828 3 6 0 0.547772 -0.329069 0.856341 4 6 0 0.802285 0.959100 0.338299 5 6 0 1.950321 1.186068 -0.456104 6 6 0 2.822536 0.144521 -0.734080 7 1 0 -1.143546 0.100040 2.163812 8 1 0 3.255520 -1.957125 -0.453602 9 1 0 1.256744 -2.375576 0.963200 10 6 0 -0.770929 -0.607107 1.419563 11 6 0 -0.316591 1.919557 0.403673 12 1 0 2.130123 2.178283 -0.867616 13 1 0 3.696631 0.306145 -1.361408 14 1 0 -0.192135 2.848206 -0.165799 15 16 0 -1.984889 -0.280781 -0.196322 16 8 0 -1.542556 1.254670 -0.337570 17 8 0 -1.753407 -1.357333 -1.131977 18 1 0 -0.739321 2.108867 1.400311 19 1 0 -0.925205 -1.621354 1.788024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384803 0.000000 3 C 2.429510 1.417163 0.000000 4 C 2.802564 2.439269 1.411568 0.000000 5 C 2.422949 2.807703 2.446487 1.414418 0.000000 6 C 1.411615 2.428287 2.815719 2.427951 1.386668 7 H 4.582476 3.387401 2.180406 2.802987 4.197074 8 H 1.089908 2.150721 3.420295 3.892280 3.403412 9 H 2.152036 1.088684 2.168467 3.423025 3.896252 10 C 3.758244 2.505341 1.460649 2.469238 3.760160 11 C 4.254581 3.749224 2.451194 1.476019 2.533005 12 H 3.414040 3.896739 3.429677 2.168823 1.089111 13 H 2.164449 3.406081 3.903488 3.419443 2.154863 14 H 4.854889 4.597742 3.418671 2.193560 2.727105 15 S 4.636438 3.696716 2.743137 3.097008 4.207732 16 O 4.762826 4.096252 2.881515 2.458137 3.495561 17 O 4.425261 3.639494 3.210321 3.749551 4.543489 18 H 4.913544 4.203251 2.809990 2.196902 3.395881 19 H 4.057044 2.685183 2.169722 3.427049 4.602866 6 7 8 9 10 6 C 0.000000 7 H 4.912184 0.000000 8 H 2.164038 5.516753 0.000000 9 H 3.418092 3.651237 2.485465 0.000000 10 C 4.256302 1.092157 4.641507 2.728957 0.000000 11 C 3.781448 2.663191 5.340745 4.608321 2.760885 12 H 2.152546 4.921947 4.305755 4.985210 4.626629 13 H 1.087982 5.991407 2.478121 4.306794 5.341059 14 H 4.089143 3.726216 5.921179 5.537309 3.845460 15 S 4.856068 2.534386 5.508013 4.029992 2.047259 16 O 4.521468 2.783755 5.775000 4.765162 2.673787 17 O 4.832508 3.654872 5.090117 3.806257 2.835217 18 H 4.593593 2.186714 5.994000 4.928039 2.716226 19 H 4.850245 1.775412 4.755637 2.451547 1.090074 11 12 13 14 15 11 C 0.000000 12 H 2.769391 0.000000 13 H 4.671676 2.490518 0.000000 14 H 1.096438 2.516789 4.797297 0.000000 15 S 2.825721 4.840554 5.829371 3.606308 0.000000 16 O 1.579400 3.823949 5.421902 2.095828 1.604126 17 O 3.893670 5.258543 5.702868 4.588859 1.444990 18 H 1.099011 3.658144 5.527618 1.816241 3.132267 19 H 3.850310 5.551999 5.915702 4.932725 2.618720 16 17 18 19 16 O 0.000000 17 O 2.738266 0.000000 18 H 2.096442 4.410827 0.000000 19 H 3.629158 3.046642 3.754920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392250 0.8430960 0.7059862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4955330755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511145867136E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 0.002551808 0.002253987 0.000232057 2 6 -0.000820699 0.001184626 0.002749014 3 6 -0.000486383 -0.003744969 -0.007119261 4 6 -0.002995015 -0.004865886 -0.007919273 5 6 -0.003159979 0.001157065 0.003770740 6 6 0.000590872 -0.001429030 0.002665713 7 1 0.000453398 -0.000703937 -0.000006859 8 1 -0.000045111 -0.000016118 0.000041879 9 1 0.000147587 0.000013775 0.000095505 10 6 -0.018085767 -0.000178416 -0.022345508 11 6 -0.029590666 -0.016109980 -0.019855920 12 1 -0.000191893 0.000023890 0.000215875 13 1 -0.000110907 0.000256206 0.000083845 14 1 -0.001168031 -0.000848224 -0.001253481 15 16 0.014619113 -0.007033430 0.033556071 16 8 0.031707645 0.024928351 0.014729541 17 8 0.006042892 0.004541309 0.002115983 18 1 0.001473100 0.000743254 -0.000191825 19 1 -0.000931964 -0.000172473 -0.001564096 ------------------------------------------------------------------- Cartesian Forces: Max 0.033556071 RMS 0.010154688 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 = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002791102 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18905 # 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 2.572077 -1.142359 -0.214552 2 6 0 1.458963 -1.377145 0.579499 3 6 0 0.547122 -0.331530 0.851755 4 6 0 0.800151 0.956096 0.333212 5 6 0 1.948427 1.186779 -0.453836 6 6 0 2.822897 0.143799 -0.732339 7 1 0 -1.140860 0.094870 2.163318 8 1 0 3.255370 -1.957154 -0.453144 9 1 0 1.258022 -2.375565 0.964079 10 6 0 -0.781933 -0.607431 1.405632 11 6 0 -0.333443 1.910298 0.391895 12 1 0 2.128801 2.178565 -0.865885 13 1 0 3.695902 0.308104 -1.360611 14 1 0 -0.199684 2.842382 -0.174598 15 16 0 -1.981485 -0.282394 -0.188319 16 8 0 -1.528871 1.265673 -0.331396 17 8 0 -1.750437 -1.354966 -1.130909 18 1 0 -0.729300 2.114224 1.399030 19 1 0 -0.932363 -1.622902 1.776045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387323 0.000000 3 C 2.427942 1.413821 0.000000 4 C 2.800586 2.436946 1.410989 0.000000 5 C 2.423032 2.807324 2.444072 1.411098 0.000000 6 C 1.408977 2.427860 2.813262 2.426258 1.389269 7 H 4.579401 3.381478 2.179747 2.803306 4.193502 8 H 1.089819 2.151706 3.417605 3.890178 3.404764 9 H 2.153302 1.088632 2.167043 3.421637 3.895823 10 C 3.763048 2.509296 1.466045 2.469350 3.759213 11 C 4.257763 3.749026 2.452072 1.482896 2.538832 12 H 3.413102 3.896267 3.428202 2.167389 1.089017 13 H 2.163395 3.407050 3.901091 3.416768 2.155917 14 H 4.854114 4.596105 3.418309 2.194451 2.726421 15 S 4.634130 3.691166 2.734597 3.089231 4.203948 16 O 4.757105 4.091621 2.874134 2.441697 3.480347 17 O 4.423691 3.636788 3.202680 3.740341 4.538776 18 H 4.909997 4.201164 2.812556 2.194641 3.385777 19 H 4.058879 2.685248 2.170444 3.425580 4.600611 6 7 8 9 10 6 C 0.000000 7 H 4.909032 0.000000 8 H 2.163097 5.512125 0.000000 9 H 3.416703 3.646349 2.484550 0.000000 10 C 4.257941 1.093684 4.645063 2.735449 0.000000 11 C 3.787730 2.661887 5.343300 4.607469 2.750958 12 H 2.154037 4.920218 4.306238 4.984689 4.625358 13 H 1.088053 5.988139 2.479710 4.306915 5.342407 14 H 4.090161 3.728335 5.920349 5.536105 3.838926 15 S 4.853832 2.525702 5.504508 4.025393 2.021201 16 O 4.511899 2.782971 5.769783 4.764833 2.661523 17 O 4.829134 3.650416 5.087248 3.805446 2.816176 18 H 4.587310 2.198023 5.990347 4.929181 2.722172 19 H 4.849247 1.773187 4.755850 2.454297 1.091336 11 12 13 14 15 11 C 0.000000 12 H 2.777881 0.000000 13 H 4.676956 2.489816 0.000000 14 H 1.098902 2.518010 4.796330 0.000000 15 S 2.803674 4.838375 5.827150 3.597114 0.000000 16 O 1.538746 3.807573 5.410589 2.068172 1.619210 17 O 3.871531 5.254005 5.699225 4.575707 1.446468 18 H 1.101186 3.647290 5.519067 1.813012 3.135510 19 H 3.841624 5.549925 5.915085 4.927533 2.599297 16 17 18 19 16 O 0.000000 17 O 2.748829 0.000000 18 H 2.086559 4.413456 0.000000 19 H 3.625051 3.031735 3.761579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461041 0.8458892 0.7071059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8107689191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559400781652E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002330477 0.001907750 0.000710930 2 6 -0.000482688 0.000674063 0.002417545 3 6 -0.001608917 -0.003918344 -0.007068450 4 6 -0.003657467 -0.004377992 -0.007849123 5 6 -0.002688289 0.001037005 0.003244506 6 6 0.000536460 -0.000783341 0.002721884 7 1 0.000277770 -0.000700804 -0.000182823 8 1 0.000004388 0.000010098 0.000079469 9 1 0.000184243 -0.000005552 0.000132948 10 6 -0.015957158 -0.000775271 -0.020740046 11 6 -0.022216779 -0.012323341 -0.016183282 12 1 -0.000155705 0.000046224 0.000238160 13 1 -0.000081756 0.000253650 0.000126501 14 1 -0.000782301 -0.000621755 -0.001054803 15 16 0.013403582 -0.006312610 0.032479345 16 8 0.024366664 0.020258724 0.010508481 17 8 0.006237481 0.005261193 0.002300330 18 1 0.001218463 0.000602298 -0.000330881 19 1 -0.000928468 -0.000231995 -0.001550692 ------------------------------------------------------------------- Cartesian Forces: Max 0.032479345 RMS 0.008652271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003425869 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 3.45464 # 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 2.573828 -1.140974 -0.213785 2 6 0 1.458694 -1.376816 0.581250 3 6 0 0.545470 -0.334642 0.846133 4 6 0 0.797119 0.952747 0.327106 5 6 0 1.946505 1.187525 -0.451522 6 6 0 2.823310 0.143423 -0.730165 7 1 0 -1.139113 0.088531 2.161320 8 1 0 3.255724 -1.956894 -0.452142 9 1 0 1.259913 -2.375717 0.965539 10 6 0 -0.793609 -0.608352 1.390038 11 6 0 -0.347880 1.902291 0.380610 12 1 0 2.127558 2.179116 -0.863526 13 1 0 3.695361 0.310455 -1.359163 14 1 0 -0.205187 2.837463 -0.183446 15 16 0 -1.977773 -0.284143 -0.178912 16 8 0 -1.516821 1.276153 -0.326534 17 8 0 -1.746663 -1.351628 -1.129509 18 1 0 -0.719401 2.119517 1.396415 19 1 0 -0.940864 -1.625396 1.761692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389685 0.000000 3 C 2.426486 1.410769 0.000000 4 C 2.798736 2.434981 1.410704 0.000000 5 C 2.423213 2.807209 2.442088 1.408001 0.000000 6 C 1.406616 2.427574 2.811017 2.424515 1.391610 7 H 4.575886 3.375272 2.178672 2.803606 4.189960 8 H 1.089735 2.152604 3.415069 3.888184 3.406087 9 H 2.154476 1.088575 2.165797 3.420592 3.895660 10 C 3.767701 2.513473 1.471015 2.469266 3.758290 11 C 4.260416 3.749201 2.453294 1.488463 2.543135 12 H 3.412378 3.896076 3.427085 2.166023 1.088936 13 H 2.162493 3.408044 3.898883 3.414065 2.156748 14 H 4.853020 4.594933 3.418445 2.194866 2.724690 15 S 4.631678 3.685253 2.723972 3.079931 4.200009 16 O 4.752749 4.088521 2.867551 2.426140 3.466713 17 O 4.421489 3.633407 3.192381 3.728632 4.532820 18 H 4.906007 4.199159 2.815245 2.191942 3.374986 19 H 4.060817 2.685725 2.171056 3.424244 4.598667 6 7 8 9 10 6 C 0.000000 7 H 4.905558 0.000000 8 H 2.162316 5.507135 0.000000 9 H 3.415508 3.641117 2.483645 0.000000 10 C 4.259405 1.095397 4.648580 2.742396 0.000000 11 C 3.792609 2.662086 5.345348 4.607439 2.742434 12 H 2.155435 4.918474 4.306806 4.984455 4.624040 13 H 1.088122 5.984579 2.481298 4.307107 5.343516 14 H 4.090055 3.731860 5.919118 5.535696 3.833502 15 S 4.851504 2.513747 5.501113 4.020829 1.992225 16 O 4.503635 2.782540 5.765896 4.766116 2.649719 17 O 4.824864 3.643176 5.084196 3.804929 2.794439 18 H 4.580185 2.210462 5.986310 4.930565 2.728886 19 H 4.848411 1.771031 4.756291 2.457695 1.092790 11 12 13 14 15 11 C 0.000000 12 H 2.784296 0.000000 13 H 4.680657 2.489087 0.000000 14 H 1.101394 2.517465 4.793991 0.000000 15 S 2.783901 4.836329 5.825031 3.589778 0.000000 16 O 1.502838 3.792783 5.400531 2.044149 1.633644 17 O 3.850331 5.248475 5.694812 4.562858 1.447954 18 H 1.103211 3.635390 5.509631 1.809924 3.137314 19 H 3.834527 5.548090 5.914545 4.923606 2.576836 16 17 18 19 16 O 0.000000 17 O 2.757323 0.000000 18 H 2.077425 4.414115 0.000000 19 H 3.620967 3.013852 3.769198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535566 0.8488535 0.7081912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1393355307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598458620105E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-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 0.002058165 0.001553084 0.001217787 2 6 -0.000182474 0.000147500 0.001967497 3 6 -0.002565598 -0.003906752 -0.006994707 4 6 -0.003938832 -0.003964903 -0.007449458 5 6 -0.002122507 0.000825115 0.002560350 6 6 0.000514673 -0.000153318 0.002717148 7 1 0.000128670 -0.000695229 -0.000295365 8 1 0.000067616 0.000044965 0.000132878 9 1 0.000211871 -0.000020481 0.000172119 10 6 -0.013232356 -0.001469657 -0.018195234 11 6 -0.013810511 -0.007627786 -0.011789864 12 1 -0.000109773 0.000066141 0.000260504 13 1 -0.000035637 0.000240456 0.000180184 14 1 -0.000375500 -0.000375677 -0.000833188 15 16 0.011258454 -0.005387576 0.030198060 16 8 0.015683725 0.014661702 0.005626046 17 8 0.006363339 0.005892194 0.002369269 18 1 0.000941808 0.000469543 -0.000384188 19 1 -0.000855133 -0.000299321 -0.001459838 ------------------------------------------------------------------- Cartesian Forces: Max 0.030198060 RMS 0.006923610 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 = 0.000005848 at pt 33 Maximum DWI gradient std dev = 0.004440998 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 3.71986 # 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 2.575843 -1.139515 -0.212249 2 6 0 1.458616 -1.376925 0.583014 3 6 0 0.542454 -0.338631 0.838853 4 6 0 0.793067 0.948779 0.319683 5 6 0 1.944618 1.188239 -0.449267 6 6 0 2.823875 0.143532 -0.727350 7 1 0 -1.138312 0.080286 2.157924 8 1 0 3.257062 -1.956076 -0.450029 9 1 0 1.262650 -2.376078 0.967908 10 6 0 -0.805814 -0.610331 1.372743 11 6 0 -0.358270 1.896715 0.370367 12 1 0 2.126554 2.180049 -0.860192 13 1 0 3.695353 0.313298 -1.356527 14 1 0 -0.207609 2.833986 -0.192342 15 16 0 -1.973949 -0.286033 -0.167705 16 8 0 -1.507793 1.285513 -0.323902 17 8 0 -1.741629 -1.346814 -1.127690 18 1 0 -0.709734 2.124943 1.392565 19 1 0 -0.950570 -1.629499 1.744508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391763 0.000000 3 C 2.425057 1.408141 0.000000 4 C 2.796823 2.433352 1.410592 0.000000 5 C 2.423440 2.807466 2.440624 1.405238 0.000000 6 C 1.404656 2.427504 2.808978 2.422578 1.393498 7 H 4.571715 3.368656 2.177249 2.804217 4.186820 8 H 1.089665 2.153370 3.412688 3.886118 3.407231 9 H 2.155536 1.088509 2.164839 3.419851 3.895872 10 C 3.771981 2.517734 1.475359 2.469044 3.757585 11 C 4.262295 3.750069 2.455108 1.492223 2.545001 12 H 3.411919 3.896286 3.426350 2.164791 1.088874 13 H 2.161791 3.409057 3.896855 3.411273 2.157247 14 H 4.851465 4.594482 3.419277 2.194887 2.721503 15 S 4.629366 3.679148 2.710758 3.068987 4.196179 16 O 4.750717 4.087867 2.862404 2.412788 3.456055 17 O 4.418322 3.628909 3.178169 3.713397 4.524948 18 H 4.901748 4.197642 2.818469 2.189257 3.363829 19 H 4.062582 2.686455 2.171560 3.423144 4.597218 6 7 8 9 10 6 C 0.000000 7 H 4.901809 0.000000 8 H 2.161691 5.501591 0.000000 9 H 3.414639 3.635173 2.482867 0.000000 10 C 4.260674 1.097277 4.651934 2.749600 0.000000 11 C 3.795350 2.665191 5.346744 4.608818 2.736848 12 H 2.156688 4.917050 4.307413 4.984634 4.622878 13 H 1.088190 5.980801 2.482720 4.307411 5.344390 14 H 4.088359 3.738024 5.917351 5.536481 3.830230 15 S 4.849417 2.498205 5.498384 4.016651 1.960277 16 O 4.497804 2.783622 5.764342 4.769840 2.639242 17 O 4.819256 3.632611 5.081076 3.804814 2.769534 18 H 4.572355 2.224876 5.982085 4.932527 2.737032 19 H 4.847696 1.769046 4.756765 2.461470 1.094472 11 12 13 14 15 11 C 0.000000 12 H 2.787276 0.000000 13 H 4.682012 2.488420 0.000000 14 H 1.103547 2.514354 4.789813 0.000000 15 S 2.768452 4.834793 5.823528 3.585398 0.000000 16 O 1.475459 3.781042 5.392981 2.026217 1.646649 17 O 3.831231 5.241484 5.689386 4.550514 1.449414 18 H 1.104765 3.622497 5.499487 1.807430 3.137751 19 H 3.830571 5.546694 5.914008 4.922000 2.551228 16 17 18 19 16 O 0.000000 17 O 2.762226 0.000000 18 H 2.070701 4.412435 0.000000 19 H 3.617473 2.992525 3.778584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615646 0.8519233 0.7091599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4649889262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628188702560E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-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 0.001792179 0.001224799 0.001693903 2 6 0.000023809 -0.000337239 0.001400103 3 6 -0.003156077 -0.003713329 -0.006829789 4 6 -0.003765776 -0.003547153 -0.006698763 5 6 -0.001493998 0.000536476 0.001768862 6 6 0.000577989 0.000340223 0.002632069 7 1 0.000044792 -0.000688575 -0.000305121 8 1 0.000142013 0.000083860 0.000204434 9 1 0.000222471 -0.000029751 0.000201105 10 6 -0.009945404 -0.002215668 -0.014566996 11 6 -0.006323333 -0.003189777 -0.007729978 12 1 -0.000056353 0.000077757 0.000272957 13 1 0.000029477 0.000213309 0.000240845 14 1 -0.000034472 -0.000165828 -0.000621681 15 16 0.008027307 -0.004225431 0.026486926 16 8 0.007546091 0.009327528 0.001255947 17 8 0.006389154 0.006313327 0.002235309 18 1 0.000672806 0.000365395 -0.000366752 19 1 -0.000692674 -0.000369923 -0.001273381 ------------------------------------------------------------------- Cartesian Forces: Max 0.026486926 RMS 0.005314634 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 = 0.000003884 at pt 33 Maximum DWI gradient std dev = 0.004970514 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 = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 3.98444 # 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 2.578237 -1.137988 -0.209609 2 6 0 1.458721 -1.377681 0.584514 3 6 0 0.537969 -0.343574 0.829504 4 6 0 0.788144 0.944125 0.310986 5 6 0 1.942960 1.188770 -0.447359 6 6 0 2.824814 0.144191 -0.723757 7 1 0 -1.137808 0.069419 2.154269 8 1 0 3.260115 -1.954376 -0.445899 9 1 0 1.266287 -2.376698 0.971329 10 6 0 -0.817343 -0.613984 1.355301 11 6 0 -0.363599 1.894425 0.361464 12 1 0 2.126099 2.181368 -0.855735 13 1 0 3.696540 0.316544 -1.351998 14 1 0 -0.206388 2.832263 -0.201277 15 16 0 -1.970766 -0.287882 -0.154998 16 8 0 -1.503012 1.293160 -0.324109 17 8 0 -1.734942 -1.340089 -1.125540 18 1 0 -0.700773 2.130667 1.387559 19 1 0 -0.960120 -1.636003 1.725364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 C 2.423539 1.406123 0.000000 4 C 2.794753 2.432134 1.410538 0.000000 5 C 2.423613 2.808188 2.439766 1.403046 0.000000 6 C 1.403258 2.427731 2.807168 2.420456 1.394706 7 H 4.566699 3.361576 2.175729 2.805726 4.184800 8 H 1.089624 2.153915 3.410486 3.883918 3.407971 9 H 2.156439 1.088435 2.164291 3.419436 3.896553 10 C 3.775379 2.521470 1.478666 2.468985 3.757496 11 C 4.263338 3.751970 2.457748 1.494032 2.544084 12 H 3.411749 3.896992 3.426007 2.163823 1.088835 13 H 2.161323 3.410032 3.895033 3.408539 2.157358 14 H 4.849442 4.594963 3.420894 2.194669 2.716859 15 S 4.628076 3.673679 2.695570 3.057215 4.193236 16 O 4.751861 4.090336 2.859253 2.403033 3.449755 17 O 4.413987 3.622869 3.159329 3.694212 4.514645 18 H 4.897648 4.197237 2.822725 2.187182 3.353121 19 H 4.063509 2.686830 2.171913 3.422565 4.596514 6 7 8 9 10 6 C 0.000000 7 H 4.898061 0.000000 8 H 2.161175 5.495303 0.000000 9 H 3.414265 3.628018 2.482386 0.000000 10 C 4.261762 1.099130 4.654743 2.756104 0.000000 11 C 3.795655 2.672863 5.347561 4.612045 2.736002 12 H 2.157709 4.916660 4.307939 4.985319 4.622393 13 H 1.088255 5.977116 2.483659 4.307846 5.345137 14 H 4.084960 3.748259 5.915099 5.538687 3.830511 15 S 4.848480 2.480765 5.497630 4.013761 1.928141 16 O 4.495545 2.788060 5.766169 4.776509 2.632063 17 O 4.812057 3.619451 5.078371 3.805101 2.742952 18 H 4.564373 2.242229 5.978108 4.935475 2.747314 19 H 4.846958 1.767483 4.756693 2.464566 1.096292 11 12 13 14 15 11 C 0.000000 12 H 2.786128 0.000000 13 H 4.680854 2.487997 0.000000 14 H 1.104958 2.508481 4.783916 0.000000 15 S 2.759018 4.834515 5.823787 3.584756 0.000000 16 O 1.459381 3.773856 5.389404 2.016224 1.657434 17 O 3.814950 5.232695 5.683020 4.538640 1.450760 18 H 1.105607 3.609175 5.489315 1.805838 3.137155 19 H 3.831446 5.546092 5.913297 4.923967 2.524796 16 17 18 19 16 O 0.000000 17 O 2.762260 0.000000 18 H 2.067562 4.408097 0.000000 19 H 3.615946 2.969102 3.790669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696975 0.8548150 0.7098656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7543666372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650374363120E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001631888 0.000948897 0.002036757 2 6 0.000106333 -0.000693969 0.000762052 3 6 -0.003167207 -0.003349857 -0.006426088 4 6 -0.003243407 -0.003045023 -0.005730642 5 6 -0.000916358 0.000228173 0.001013910 6 6 0.000765147 0.000574863 0.002476351 7 1 0.000058556 -0.000675444 -0.000196950 8 1 0.000215421 0.000115055 0.000284773 9 1 0.000207895 -0.000034063 0.000198543 10 6 -0.006463380 -0.002865844 -0.010158316 11 6 -0.001884631 -0.000466774 -0.005171126 12 1 -0.000006592 0.000072473 0.000259047 13 1 0.000104823 0.000175122 0.000297129 14 1 0.000145864 -0.000051220 -0.000474665 15 16 0.004045041 -0.002820541 0.021578265 16 8 0.002159107 0.005586966 -0.001260830 17 8 0.006244541 0.006429107 0.001844377 18 1 0.000452436 0.000296596 -0.000326905 19 1 -0.000455478 -0.000424516 -0.001005683 ------------------------------------------------------------------- Cartesian Forces: Max 0.021578265 RMS 0.004040867 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 = 0.000002029 at pt 33 Maximum DWI gradient std dev = 0.004020763 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 = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 4.24882 # 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 2.581262 -1.136445 -0.205693 2 6 0 1.458950 -1.379185 0.585314 3 6 0 0.532557 -0.349282 0.818298 4 6 0 0.782736 0.938987 0.301317 5 6 0 1.941698 1.188935 -0.446089 6 6 0 2.826497 0.145248 -0.719333 7 1 0 -1.135895 0.055574 2.152661 8 1 0 3.265591 -1.951677 -0.438834 9 1 0 1.270479 -2.377645 0.975278 10 6 0 -0.826413 -0.619720 1.340490 11 6 0 -0.365336 1.894569 0.353066 12 1 0 2.126405 2.182801 -0.850590 13 1 0 3.699695 0.319975 -1.344969 14 1 0 -0.202685 2.831570 -0.210918 15 16 0 -1.969327 -0.289298 -0.141817 16 8 0 -1.502092 1.299256 -0.326488 17 8 0 -1.726502 -1.331269 -1.123404 18 1 0 -0.692831 2.136799 1.381227 19 1 0 -0.967236 -1.645345 1.706415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394346 0.000000 3 C 2.421854 1.404701 0.000000 4 C 2.792700 2.431428 1.410496 0.000000 5 C 2.423680 2.809285 2.439358 1.401528 0.000000 6 C 1.402391 2.428206 2.805536 2.418410 1.395284 7 H 4.560702 3.353853 2.174434 2.808744 4.184446 8 H 1.089616 2.154200 3.408449 3.881795 3.408253 9 H 2.157179 1.088354 2.164123 3.419381 3.897604 10 C 3.777557 2.523878 1.480750 2.469577 3.758396 11 C 4.264001 3.754920 2.461203 1.494619 2.541451 12 H 3.411771 3.898084 3.425928 2.163194 1.088810 13 H 2.161019 3.410877 3.893379 3.406183 2.157228 14 H 4.847219 4.596245 3.423110 2.194381 2.711444 15 S 4.629212 3.670103 2.680456 3.046129 4.192120 16 O 4.756155 4.095510 2.857973 2.396742 3.447632 17 O 4.408740 3.615124 3.136535 3.671535 4.501764 18 H 4.894091 4.198307 2.828262 2.185923 3.343392 19 H 4.062877 2.685904 2.172074 3.422788 4.596554 6 7 8 9 10 6 C 0.000000 7 H 4.894583 0.000000 8 H 2.160689 5.487985 0.000000 9 H 3.414364 3.619036 2.482264 0.000000 10 C 4.262839 1.100646 4.656673 2.760550 0.000000 11 C 3.794465 2.685928 5.348303 4.616801 2.740301 12 H 2.158467 4.918050 4.308270 4.986388 4.623212 13 H 1.088313 5.973798 2.483934 4.308340 5.346062 14 H 4.080534 3.763448 5.912726 5.541948 3.835010 15 S 4.849978 2.465396 5.500553 4.013158 1.900702 16 O 4.496971 2.797682 5.771654 4.785535 2.630176 17 O 4.803455 3.606210 5.076863 3.805426 2.717947 18 H 4.556786 2.263386 5.974727 4.939594 2.760055 19 H 4.845914 1.766552 4.755287 2.465399 1.098016 11 12 13 14 15 11 C 0.000000 12 H 2.782200 0.000000 13 H 4.678371 2.487926 0.000000 14 H 1.105669 2.500948 4.777316 0.000000 15 S 2.754446 4.836181 5.827229 3.586867 0.000000 16 O 1.452035 3.771117 5.390259 2.012411 1.666108 17 O 3.799838 5.221877 5.676206 4.525911 1.451957 18 H 1.105913 3.596000 5.479716 1.804959 3.136089 19 H 3.837294 5.546493 5.912163 4.929855 2.501802 16 17 18 19 16 O 0.000000 17 O 2.757734 0.000000 18 H 2.067044 4.401040 0.000000 19 H 3.617933 2.946694 3.806003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774794 0.8571348 0.7101910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9819843810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 0.000073 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667190979313E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-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=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640535 0.000713151 0.002174307 2 6 0.000129959 -0.000872828 0.000145451 3 6 -0.002638633 -0.002862818 -0.005654870 4 6 -0.002617982 -0.002500721 -0.004795137 5 6 -0.000504511 -0.000045255 0.000430080 6 6 0.001040591 0.000570419 0.002309121 7 1 0.000145002 -0.000645263 -0.000034059 8 1 0.000269789 0.000128426 0.000348982 9 1 0.000169417 -0.000037607 0.000150631 10 6 -0.003455699 -0.003193807 -0.005930093 11 6 -0.000371154 0.000370171 -0.004059334 12 1 0.000023369 0.000048125 0.000209784 13 1 0.000170270 0.000138918 0.000337398 14 1 0.000168172 -0.000030325 -0.000412523 15 16 0.000289791 -0.001353624 0.016440023 16 8 -0.000400171 0.003464924 -0.001912711 17 8 0.005850122 0.006296000 0.001278127 18 1 0.000304886 0.000245759 -0.000302310 19 1 -0.000213753 -0.000433645 -0.000722868 ------------------------------------------------------------------- Cartesian Forces: Max 0.016440023 RMS 0.003074601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001039 at pt 33 Maximum DWI gradient std dev = 0.003712552 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.51337 # 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 2.585330 -1.134988 -0.200587 2 6 0 1.459329 -1.381349 0.585022 3 6 0 0.527183 -0.355386 0.806164 4 6 0 0.777208 0.933612 0.290941 5 6 0 1.940839 1.188563 -0.445616 6 6 0 2.829334 0.146442 -0.714014 7 1 0 -1.130933 0.039162 2.154871 8 1 0 3.273815 -1.948201 -0.428544 9 1 0 1.274589 -2.379050 0.978476 10 6 0 -0.831980 -0.627287 1.330265 11 6 0 -0.365870 1.895367 0.344047 12 1 0 2.127268 2.183824 -0.845815 13 1 0 3.705320 0.323531 -1.335156 14 1 0 -0.198596 2.830526 -0.222378 15 16 0 -1.970347 -0.289907 -0.129168 16 8 0 -1.503981 1.304162 -0.329709 17 8 0 -1.716635 -1.320337 -1.121725 18 1 0 -0.685774 2.143201 1.373360 19 1 0 -0.970479 -1.657055 1.689554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394903 0.000000 3 C 2.420185 1.403709 0.000000 4 C 2.791059 2.431217 1.410490 0.000000 5 C 2.423695 2.810430 2.439089 1.400555 0.000000 6 C 1.401859 2.428694 2.804045 2.416772 1.395520 7 H 4.553837 3.345406 2.173484 2.813411 4.185624 8 H 1.089629 2.154298 3.406692 3.880148 3.408285 9 H 2.157758 1.088274 2.164145 3.419623 3.898691 10 C 3.778794 2.524697 1.481870 2.471050 3.760265 11 C 4.264888 3.758496 2.465155 1.494799 2.538513 12 H 3.411840 3.899218 3.425915 2.162847 1.088788 13 H 2.160763 3.411477 3.891880 3.404442 2.157070 14 H 4.845206 4.597881 3.425594 2.194077 2.706116 15 S 4.633946 3.669331 2.667732 3.036865 4.193256 16 O 4.763254 4.102428 2.858310 2.392977 3.448708 17 O 4.403380 3.606031 3.111689 3.646254 4.486516 18 H 4.891212 4.200643 2.834769 2.185190 3.334532 19 H 4.060661 2.683276 2.172030 3.423753 4.596985 6 7 8 9 10 6 C 0.000000 7 H 4.891393 0.000000 8 H 2.160229 5.479549 0.000000 9 H 3.414654 3.608074 2.482386 0.000000 10 C 4.264147 1.101591 4.657873 2.762257 0.000000 11 C 3.793094 2.703683 5.349507 4.622148 2.748394 12 H 2.158979 4.921338 4.308400 4.987476 4.625453 13 H 1.088361 5.970804 2.483728 4.308745 5.347486 14 H 4.076073 3.783157 5.910700 5.545449 3.842961 15 S 4.854830 2.455553 5.508249 4.015097 1.881395 16 O 4.501736 2.812922 5.780568 4.795607 2.633931 17 O 4.794111 3.595465 5.077332 3.805147 2.697256 18 H 4.549743 2.288210 5.971999 4.944665 2.774677 19 H 4.844411 1.766187 4.752383 2.463177 1.099405 11 12 13 14 15 11 C 0.000000 12 H 2.777538 0.000000 13 H 4.676001 2.488050 0.000000 14 H 1.106047 2.493299 4.771148 0.000000 15 S 2.752036 4.839770 5.834715 3.589553 0.000000 16 O 1.448713 3.771756 5.395311 2.011303 1.672952 17 O 3.783360 5.208729 5.669695 4.510314 1.453040 18 H 1.106004 3.583238 5.470737 1.804477 3.134921 19 H 3.846511 5.547656 5.910557 4.938590 2.485273 16 17 18 19 16 O 0.000000 17 O 2.749638 0.000000 18 H 2.067339 4.391380 0.000000 19 H 3.623652 2.928041 3.824000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848857 0.8585578 0.7100923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1428897458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000344 -0.000173 -0.000072 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680313172389E-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=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001763383 0.000505116 0.002128946 2 6 0.000188088 -0.000898580 -0.000345844 3 6 -0.001889902 -0.002345809 -0.004599100 4 6 -0.002050308 -0.002042875 -0.004024127 5 6 -0.000261113 -0.000275166 0.000023185 6 6 0.001321846 0.000468304 0.002179643 7 1 0.000227692 -0.000584608 0.000085806 8 1 0.000293978 0.000125549 0.000374971 9 1 0.000121429 -0.000045260 0.000071656 10 6 -0.001430619 -0.003067013 -0.002883517 11 6 -0.000180816 0.000246533 -0.003583118 12 1 0.000027453 0.000014330 0.000135272 13 1 0.000212076 0.000115654 0.000358571 14 1 0.000115463 -0.000057951 -0.000396316 15 16 -0.002270950 -0.000189263 0.012177195 16 8 -0.001547621 0.002174229 -0.001627152 17 8 0.005186372 0.006045566 0.000706282 18 1 0.000218558 0.000198098 -0.000287591 19 1 -0.000045008 -0.000386853 -0.000494760 ------------------------------------------------------------------- Cartesian Forces: Max 0.012177195 RMS 0.002413498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.003716461 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.77795 # 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 2.590662 -1.133738 -0.194657 2 6 0 1.460010 -1.383921 0.583559 3 6 0 0.522705 -0.361434 0.794462 4 6 0 0.771931 0.928173 0.280259 5 6 0 1.940314 1.187528 -0.446009 6 6 0 2.833525 0.147605 -0.707845 7 1 0 -1.123012 0.021893 2.160378 8 1 0 3.284341 -1.944409 -0.415865 9 1 0 1.278059 -2.381035 0.979617 10 6 0 -0.834364 -0.635578 1.324455 11 6 0 -0.366523 1.895561 0.334144 12 1 0 2.128115 2.183931 -0.842659 13 1 0 3.713345 0.327294 -1.322856 14 1 0 -0.195615 2.828137 -0.235996 15 16 0 -1.973580 -0.289674 -0.117630 16 8 0 -1.508098 1.307860 -0.332640 17 8 0 -1.706258 -1.307638 -1.120840 18 1 0 -0.679342 2.149430 1.364220 19 1 0 -0.970376 -1.669510 1.675606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395201 0.000000 3 C 2.418936 1.403032 0.000000 4 C 2.790126 2.431300 1.410533 0.000000 5 C 2.423717 2.811237 2.438783 1.399946 0.000000 6 C 1.401493 2.428959 2.802844 2.415742 1.395645 7 H 4.546762 3.336865 2.172798 2.819042 4.187591 8 H 1.089638 2.154339 3.405485 3.879242 3.408276 9 H 2.158146 1.088211 2.164170 3.419959 3.899439 10 C 3.779771 2.524499 1.482459 2.473023 3.762591 11 C 4.266289 3.762105 2.469139 1.494932 2.536029 12 H 3.411859 3.900004 3.425841 2.162663 1.088770 13 H 2.160524 3.411773 3.890702 3.403373 2.156966 14 H 4.843707 4.599369 3.428001 2.193747 2.701461 15 S 4.642271 3.671319 2.658665 3.029736 4.196251 16 O 4.772868 4.110325 2.860256 2.391305 3.452373 17 O 4.399042 3.596671 3.087387 3.619855 4.469758 18 H 4.888988 4.203668 2.841475 2.184635 3.326376 19 H 4.057822 2.679720 2.171812 3.424993 4.597393 6 7 8 9 10 6 C 0.000000 7 H 4.888425 0.000000 8 H 2.159863 5.470661 0.000000 9 H 3.414824 3.596304 2.482575 0.000000 10 C 4.265798 1.101976 4.658914 2.761859 0.000000 11 C 3.792282 2.723608 5.351325 4.627154 2.757944 12 H 2.159260 4.925694 4.308387 4.988206 4.628422 13 H 1.088397 5.967959 2.483407 4.308949 5.349489 14 H 4.072294 3.804954 5.909283 5.548414 3.852314 15 S 4.862904 2.451501 5.520220 4.018818 1.870045 16 O 4.509619 2.831456 5.792378 4.805480 2.641369 17 O 4.785178 3.588066 5.080211 3.803978 2.681665 18 H 4.543236 2.314546 5.969840 4.950197 2.789602 19 H 4.842769 1.766110 4.748940 2.458888 1.100374 11 12 13 14 15 11 C 0.000000 12 H 2.773308 0.000000 13 H 4.674444 2.488100 0.000000 14 H 1.106330 2.486515 4.766072 0.000000 15 S 2.749906 4.844408 5.845882 3.591089 0.000000 16 O 1.446785 3.774873 5.404211 2.010770 1.677801 17 O 3.764618 5.193347 5.664442 4.491061 1.454009 18 H 1.106057 3.571179 5.462257 1.804252 3.133713 19 H 3.856668 5.548992 5.908911 4.948060 2.475088 16 17 18 19 16 O 0.000000 17 O 2.738860 0.000000 18 H 2.067465 4.379657 0.000000 19 H 3.631381 2.914203 3.842650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922384 0.8589584 0.7095964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2467493257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691058329243E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 0.001877921 0.000347202 0.001988329 2 6 0.000290118 -0.000839099 -0.000636433 3 6 -0.001229472 -0.001899548 -0.003553686 4 6 -0.001589592 -0.001724582 -0.003418616 5 6 -0.000126440 -0.000456568 -0.000255468 6 6 0.001541199 0.000375908 0.002083692 7 1 0.000257592 -0.000490874 0.000126477 8 1 0.000290880 0.000113974 0.000364600 9 1 0.000082111 -0.000055724 -0.000003740 10 6 -0.000383813 -0.002603008 -0.001266253 11 6 -0.000276076 -0.000084042 -0.003262006 12 1 0.000014908 -0.000016114 0.000057673 13 1 0.000230933 0.000104203 0.000364196 14 1 0.000056871 -0.000092903 -0.000386047 15 16 -0.003419484 0.000421462 0.009239354 16 8 -0.002165244 0.001315863 -0.001065177 17 8 0.004344053 0.005736519 0.000236414 18 1 0.000172409 0.000156243 -0.000272063 19 1 0.000031128 -0.000308912 -0.000341247 ------------------------------------------------------------------- Cartesian Forces: Max 0.009239354 RMS 0.002000087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003860194 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 = 0.26498 NET REACTION COORDINATE UP TO THIS POINT = 5.04293 # 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 2.597148 -1.132701 -0.188236 2 6 0 1.461128 -1.386661 0.581232 3 6 0 0.519391 -0.367195 0.783927 4 6 0 0.767121 0.922710 0.269570 5 6 0 1.940036 1.185828 -0.447235 6 6 0 2.839008 0.148710 -0.700941 7 1 0 -1.113472 0.005704 2.167160 8 1 0 3.296334 -1.940641 -0.401942 9 1 0 1.280837 -2.383591 0.978411 10 6 0 -0.834734 -0.643462 1.321367 11 6 0 -0.367575 1.894783 0.323590 12 1 0 2.128465 2.182943 -0.841784 13 1 0 3.723336 0.331350 -1.308618 14 1 0 -0.194074 2.824189 -0.251415 15 16 0 -1.978162 -0.288947 -0.107153 16 8 0 -1.514092 1.310448 -0.334587 17 8 0 -1.696343 -1.293677 -1.120882 18 1 0 -0.673115 2.155286 1.354278 19 1 0 -0.968555 -1.681098 1.664349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395392 0.000000 3 C 2.418300 1.402592 0.000000 4 C 2.789856 2.431455 1.410598 0.000000 5 C 2.423728 2.811548 2.438416 1.399561 0.000000 6 C 1.401207 2.428969 2.802074 2.415302 1.395755 7 H 4.540105 3.329026 2.172240 2.824602 4.189471 8 H 1.089632 2.154415 3.404912 3.878998 3.408285 9 H 2.158348 1.088175 2.164135 3.420232 3.899714 10 C 3.781014 2.524109 1.482842 2.474896 3.764785 11 C 4.268162 3.765423 2.472885 1.495119 2.534138 12 H 3.411786 3.900306 3.425676 2.162534 1.088766 13 H 2.160325 3.411845 3.889984 3.402880 2.156913 14 H 4.842716 4.600463 3.430145 2.193387 2.697591 15 S 4.653167 3.675265 2.652908 3.024337 4.200345 16 O 4.784631 4.118867 2.863672 2.391503 3.458211 17 O 4.396567 3.588239 3.065313 3.593658 4.452527 18 H 4.887211 4.206898 2.847856 2.184060 3.318714 19 H 4.055496 2.676415 2.171513 3.426046 4.597604 6 7 8 9 10 6 C 0.000000 7 H 4.885546 0.000000 8 H 2.159615 5.462136 0.000000 9 H 3.414773 3.585327 2.482702 0.000000 10 C 4.267746 1.102033 4.660278 2.760672 0.000000 11 C 3.792178 2.742942 5.353606 4.631473 2.767036 12 H 2.159354 4.929936 4.308285 4.988468 4.631235 13 H 1.088423 5.965047 2.483212 4.308969 5.351924 14 H 4.069380 3.826050 5.908402 5.550569 3.861178 15 S 4.873322 2.450920 5.534917 4.023315 1.863808 16 O 4.520325 2.849841 5.806403 4.814720 2.649807 17 O 4.777681 3.583204 5.085494 3.802439 2.670155 18 H 4.537102 2.339957 5.968037 4.955867 2.803605 19 H 4.841522 1.766103 4.746177 2.454337 1.101014 11 12 13 14 15 11 C 0.000000 12 H 2.769720 0.000000 13 H 4.673754 2.487959 0.000000 14 H 1.106585 2.480710 4.762145 0.000000 15 S 2.747400 4.849156 5.859639 3.591017 0.000000 16 O 1.445389 3.779778 5.416459 2.010169 1.680819 17 O 3.744115 5.176286 5.661173 4.468736 1.454837 18 H 1.106135 3.559819 5.454040 1.804207 3.132604 19 H 3.865972 5.550049 5.907819 4.956570 2.468930 16 17 18 19 16 O 0.000000 17 O 2.726342 0.000000 18 H 2.067187 4.366779 0.000000 19 H 3.639053 2.904700 3.860217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998959 0.8584648 0.7087765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3113877992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700249296690E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001911287 0.000250246 0.001834152 2 6 0.000391347 -0.000750052 -0.000735060 3 6 -0.000757060 -0.001558436 -0.002737733 4 6 -0.001233823 -0.001502477 -0.002950516 5 6 -0.000044817 -0.000575756 -0.000441317 6 6 0.001663882 0.000317642 0.001993057 7 1 0.000245801 -0.000383355 0.000116281 8 1 0.000272763 0.000099965 0.000337214 9 1 0.000058609 -0.000061940 -0.000052213 10 6 0.000064207 -0.002045423 -0.000588993 11 6 -0.000343102 -0.000332241 -0.002969453 12 1 -0.000000144 -0.000037933 -0.000005395 13 1 0.000233366 0.000097481 0.000359036 14 1 0.000016395 -0.000117911 -0.000369891 15 16 -0.003636498 0.000554278 0.007313031 16 8 -0.002498230 0.000789632 -0.000476463 17 8 0.003454044 0.005361859 -0.000131583 18 1 0.000151445 0.000126550 -0.000254982 19 1 0.000050527 -0.000232131 -0.000239173 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313031 RMS 0.001717103 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 = 0.004229343 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 = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 5.30828 # 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 2.604535 -1.131800 -0.181442 2 6 0 1.462727 -1.389431 0.578481 3 6 0 0.517100 -0.372651 0.774505 4 6 0 0.762817 0.917219 0.258919 5 6 0 1.939965 1.183574 -0.449204 6 6 0 2.845565 0.149789 -0.693419 7 1 0 -1.103408 -0.008296 2.173613 8 1 0 3.309166 -1.936998 -0.387380 9 1 0 1.283221 -2.386554 0.975494 10 6 0 -0.834036 -0.650415 1.319516 11 6 0 -0.368884 1.893189 0.312623 12 1 0 2.128234 2.180966 -0.843163 13 1 0 3.734820 0.335688 -1.292892 14 1 0 -0.193681 2.818908 -0.268243 15 16 0 -1.983359 -0.288134 -0.097492 16 8 0 -1.521607 1.312251 -0.335172 17 8 0 -1.687529 -1.278902 -1.121894 18 1 0 -0.666575 2.160966 1.343868 19 1 0 -0.966170 -1.691058 1.655371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.418166 1.402311 0.000000 4 C 2.790039 2.431589 1.410663 0.000000 5 C 2.423697 2.811449 2.438001 1.399308 0.000000 6 C 1.400959 2.428820 2.801695 2.415313 1.395874 7 H 4.534025 3.322202 2.171705 2.829386 4.190686 8 H 1.089615 2.154543 3.404819 3.879195 3.408299 9 H 2.158420 1.088162 2.164057 3.420411 3.899601 10 C 3.782641 2.523965 1.483158 2.476344 3.766559 11 C 4.270348 3.768431 2.476355 1.495376 2.532729 12 H 3.411620 3.900218 3.425429 2.162407 1.088779 13 H 2.160182 3.411814 3.889679 3.402807 2.156901 14 H 4.842069 4.601167 3.431994 2.192991 2.694347 15 S 4.665575 3.680395 2.649494 3.020163 4.205009 16 O 4.798131 4.127965 2.868206 2.393237 3.465839 17 O 4.396351 3.581565 3.045982 3.568443 4.435652 18 H 4.885595 4.210115 2.853853 2.183389 3.311262 19 H 4.054205 2.673988 2.171223 3.426745 4.597648 6 7 8 9 10 6 C 0.000000 7 H 4.882546 0.000000 8 H 2.159459 5.454300 0.000000 9 H 3.414560 3.575974 2.482737 0.000000 10 C 4.269859 1.101980 4.662072 2.759584 0.000000 11 C 3.792657 2.760155 5.356154 4.635197 2.774909 12 H 2.159321 4.933286 4.308128 4.988366 4.633459 13 H 1.088439 5.961831 2.483191 4.308888 5.354579 14 H 4.067184 3.844912 5.907856 5.552022 3.868750 15 S 4.885224 2.451641 5.551001 4.028053 1.860135 16 O 4.533415 2.865788 5.822088 4.823491 2.657594 17 O 4.772179 3.579945 5.093089 3.801485 2.661565 18 H 4.531060 2.363261 5.966327 4.961587 2.816469 19 H 4.840956 1.766096 4.744662 2.450654 1.101452 11 12 13 14 15 11 C 0.000000 12 H 2.766632 0.000000 13 H 4.673743 2.487654 0.000000 14 H 1.106822 2.475639 4.759138 0.000000 15 S 2.744612 4.853625 5.875007 3.589682 0.000000 16 O 1.444263 3.786035 5.431475 2.009448 1.682540 17 O 3.722745 5.158336 5.660213 4.444361 1.455519 18 H 1.106251 3.548868 5.445771 1.804278 3.132018 19 H 3.873829 5.550727 5.907559 4.963549 2.464832 16 17 18 19 16 O 0.000000 17 O 2.713031 0.000000 18 H 2.066536 4.353737 0.000000 19 H 3.645633 2.898867 3.876194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079535 0.8572798 0.7076944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3496824411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708289483307E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001864994 0.000198852 0.001703478 2 6 0.000466157 -0.000653714 -0.000702923 3 6 -0.000447273 -0.001301049 -0.002175729 4 6 -0.000963825 -0.001326743 -0.002594851 5 6 0.000016555 -0.000631523 -0.000556857 6 6 0.001687492 0.000280818 0.001888597 7 1 0.000218471 -0.000284270 0.000088519 8 1 0.000249455 0.000087562 0.000308523 9 1 0.000047810 -0.000060781 -0.000071698 10 6 0.000240597 -0.001553578 -0.000345450 11 6 -0.000343238 -0.000454563 -0.002689658 12 1 -0.000009581 -0.000051485 -0.000047983 13 1 0.000224307 0.000090731 0.000346001 14 1 -0.000007295 -0.000131705 -0.000349291 15 16 -0.003424529 0.000425805 0.005956143 16 8 -0.002622345 0.000504174 0.000068404 17 8 0.002606894 0.004922786 -0.000420069 18 1 0.000145694 0.000109099 -0.000238453 19 1 0.000049660 -0.000170414 -0.000166704 ------------------------------------------------------------------- Cartesian Forces: Max 0.005956143 RMS 0.001495432 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 = 0.004559166 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.57379 # 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 2.612574 -1.130948 -0.174255 2 6 0 1.464790 -1.392138 0.575690 3 6 0 0.515590 -0.377833 0.765853 4 6 0 0.758978 0.911721 0.248217 5 6 0 1.940107 1.180916 -0.451809 6 6 0 2.852922 0.150854 -0.685406 7 1 0 -1.093345 -0.019832 2.178988 8 1 0 3.322502 -1.933443 -0.372287 9 1 0 1.285545 -2.389670 0.971782 10 6 0 -0.832760 -0.656382 1.318089 11 6 0 -0.370232 1.891077 0.301396 12 1 0 2.127617 2.178220 -0.846421 13 1 0 3.747348 0.340205 -1.276059 14 1 0 -0.194073 2.812598 -0.286243 15 16 0 -1.988745 -0.287513 -0.088502 16 8 0 -1.530286 1.313603 -0.334161 17 8 0 -1.680190 -1.263699 -1.123876 18 1 0 -0.659251 2.166809 1.333174 19 1 0 -0.963646 -1.699306 1.648333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395724 0.000000 3 C 2.418331 1.402125 0.000000 4 C 2.790484 2.431702 1.410722 0.000000 5 C 2.423626 2.811100 2.437550 1.399132 0.000000 6 C 1.400735 2.428600 2.801568 2.415611 1.396004 7 H 4.528373 3.316299 2.171126 2.833155 4.191028 8 H 1.089593 2.154708 3.405002 3.879645 3.408309 9 H 2.158423 1.088158 2.163960 3.420527 3.899250 10 C 3.784525 2.524129 1.483442 2.477337 3.767890 11 C 4.272705 3.771211 2.479587 1.495687 2.531662 12 H 3.411390 3.899897 3.425123 2.162274 1.088804 13 H 2.160086 3.411753 3.889632 3.402999 2.156920 14 H 4.841628 4.601582 3.433567 2.192553 2.691565 15 S 4.678769 3.686225 2.647598 3.016873 4.210007 16 O 4.812970 4.137552 2.873429 2.396122 3.474921 17 O 4.398548 3.577138 3.029403 3.544662 4.419770 18 H 4.883890 4.213245 2.859599 2.182602 3.303757 19 H 4.053912 2.672492 2.170990 3.427130 4.597614 6 7 8 9 10 6 C 0.000000 7 H 4.879233 0.000000 8 H 2.159362 5.447074 0.000000 9 H 3.414265 3.568276 2.482712 0.000000 10 C 4.271987 1.101929 4.664167 2.758882 0.000000 11 C 3.793531 2.774854 5.358832 4.638513 2.781572 12 H 2.159215 4.935497 4.307938 4.988043 4.635073 13 H 1.088449 5.958127 2.483298 4.308768 5.357254 14 H 4.065513 3.861181 5.907505 5.552972 3.875000 15 S 4.897980 2.452531 5.567672 4.032895 1.857651 16 O 4.548392 2.878347 5.839033 4.832041 2.664078 17 O 4.768891 3.577779 5.102977 3.801996 2.655214 18 H 4.524832 2.384373 5.964480 4.967327 2.828558 19 H 4.841035 1.766083 4.744343 2.448098 1.101763 11 12 13 14 15 11 C 0.000000 12 H 2.763907 0.000000 13 H 4.674187 2.487251 0.000000 14 H 1.107047 2.471129 4.756812 0.000000 15 S 2.741871 4.857851 5.891272 3.587567 0.000000 16 O 1.443307 3.793445 5.448678 2.008669 1.683479 17 O 3.701351 5.140349 5.661610 4.418866 1.456072 18 H 1.106403 3.537994 5.437159 1.804425 3.132477 19 H 3.880364 5.551118 5.908057 4.969115 2.461826 16 17 18 19 16 O 0.000000 17 O 2.699742 0.000000 18 H 2.065592 4.341405 0.000000 19 H 3.650887 2.896261 3.890864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162916 0.8555712 0.7063888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3673630243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000506 -0.000202 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715393486643E-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=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001768166 0.000174108 0.001601233 2 6 0.000513154 -0.000555001 -0.000599875 3 6 -0.000251336 -0.001097234 -0.001800604 4 6 -0.000757866 -0.001172520 -0.002321717 5 6 0.000070566 -0.000638462 -0.000620447 6 6 0.001633390 0.000251848 0.001763879 7 1 0.000189387 -0.000205028 0.000059750 8 1 0.000225587 0.000078254 0.000284604 9 1 0.000044340 -0.000054037 -0.000070352 10 6 0.000308463 -0.001178098 -0.000273675 11 6 -0.000297573 -0.000482135 -0.002425971 12 1 -0.000012133 -0.000058541 -0.000072549 13 1 0.000207654 0.000082532 0.000326533 14 1 -0.000020768 -0.000137699 -0.000326839 15 16 -0.003062499 0.000212360 0.004902571 16 8 -0.002600542 0.000362618 0.000547901 17 8 0.001848949 0.004442253 -0.000635412 18 1 0.000147758 0.000099949 -0.000224168 19 1 0.000045304 -0.000125169 -0.000114862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004902571 RMS 0.001309539 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 = 0.005027710 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 5.83937 # 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 2.621078 -1.130080 -0.166612 2 6 0 1.467284 -1.394699 0.573148 3 6 0 0.514654 -0.382750 0.757652 4 6 0 0.755556 0.906261 0.237372 5 6 0 1.940492 1.177993 -0.454948 6 6 0 2.860818 0.151898 -0.677053 7 1 0 -1.083502 -0.029145 2.183068 8 1 0 3.336180 -1.929902 -0.356555 9 1 0 1.288058 -2.392693 0.968082 10 6 0 -0.831127 -0.661532 1.316678 11 6 0 -0.371433 1.888715 0.290008 12 1 0 2.126886 2.174922 -0.851124 13 1 0 3.760514 0.344760 -1.258500 14 1 0 -0.194998 2.805515 -0.305286 15 16 0 -1.994102 -0.287205 -0.080148 16 8 0 -1.539818 1.314738 -0.331405 17 8 0 -1.674531 -1.248397 -1.126772 18 1 0 -0.650811 2.173112 1.322284 19 1 0 -0.961037 -1.706096 1.642851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395890 0.000000 3 C 2.418634 1.401994 0.000000 4 C 2.791068 2.431814 1.410770 0.000000 5 C 2.423538 2.810632 2.437074 1.399006 0.000000 6 C 1.400532 2.428353 2.801555 2.416064 1.396139 7 H 4.522938 3.311056 2.170472 2.835992 4.190567 8 H 1.089571 2.154892 3.405311 3.880230 3.408319 9 H 2.158395 1.088157 2.163863 3.420612 3.898780 10 C 3.786477 2.524493 1.483697 2.477991 3.768870 11 C 4.275131 3.773838 2.482618 1.496025 2.530826 12 H 3.411131 3.899464 3.424782 2.162144 1.088836 13 H 2.160020 3.411679 3.889697 3.403335 2.156955 14 H 4.841325 4.601807 3.434891 2.192076 2.689153 15 S 4.692313 3.692497 2.646677 3.014266 4.215247 16 O 4.828804 4.147521 2.878952 2.399813 3.485186 17 O 4.403199 3.575211 3.015449 3.522607 4.405350 18 H 4.881920 4.216255 2.865231 2.181700 3.296008 19 H 4.054319 2.671700 2.170827 3.427313 4.597565 6 7 8 9 10 6 C 0.000000 7 H 4.875523 0.000000 8 H 2.159300 5.440234 0.000000 9 H 3.413940 3.561859 2.482669 0.000000 10 C 4.274001 1.101924 4.666360 2.758510 0.000000 11 C 3.794626 2.787275 5.361555 4.641567 2.787315 12 H 2.159070 4.936681 4.307733 4.987609 4.636235 13 H 1.088453 5.953880 2.483476 4.308638 5.359789 14 H 4.064223 3.875131 5.907286 5.553583 3.880186 15 S 4.911146 2.453148 5.584511 4.037875 1.855736 16 O 4.564786 2.887355 5.856934 4.840515 2.669094 17 O 4.767857 3.576441 5.115165 3.804571 2.650697 18 H 4.518207 2.403769 5.962325 4.973052 2.840379 19 H 4.841557 1.766068 4.744870 2.446458 1.101988 11 12 13 14 15 11 C 0.000000 12 H 2.761466 0.000000 13 H 4.674897 2.486803 0.000000 14 H 1.107261 2.467131 4.754998 0.000000 15 S 2.739470 4.861997 5.907919 3.585021 0.000000 16 O 1.442473 3.801939 5.467530 2.007894 1.683961 17 O 3.680598 5.123072 5.665264 4.392955 1.456515 18 H 1.106584 3.526940 5.427993 1.804628 3.134391 19 H 3.885933 5.551349 5.909052 4.973599 2.459512 16 17 18 19 16 O 0.000000 17 O 2.687083 0.000000 18 H 2.064420 4.330428 0.000000 19 H 3.654875 2.896442 3.904773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247340 0.8534607 0.7048856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3666200689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721705715141E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001647324 0.000163784 0.001519467 2 6 0.000539734 -0.000456077 -0.000466482 3 6 -0.000127782 -0.000927812 -0.001540480 4 6 -0.000597816 -0.001031828 -0.002100267 5 6 0.000118505 -0.000615769 -0.000647873 6 6 0.001530209 0.000224632 0.001621148 7 1 0.000162606 -0.000147687 0.000035339 8 1 0.000202776 0.000071839 0.000265643 9 1 0.000044302 -0.000044497 -0.000057311 10 6 0.000331319 -0.000913836 -0.000270687 11 6 -0.000231904 -0.000455065 -0.002182862 12 1 -0.000009977 -0.000061043 -0.000084524 13 1 0.000186922 0.000073246 0.000301931 14 1 -0.000028978 -0.000139436 -0.000303897 15 16 -0.002675373 0.000012983 0.004031941 16 8 -0.002486250 0.000296965 0.000951814 17 8 0.001200065 0.003948337 -0.000779621 18 1 0.000152355 0.000095049 -0.000213026 19 1 0.000041962 -0.000093783 -0.000080253 ------------------------------------------------------------------- Cartesian Forces: Max 0.004031941 RMS 0.001150721 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 = 0.005783456 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.10498 # 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 2.629914 -1.129145 -0.158465 2 6 0 1.470189 -1.397036 0.571063 3 6 0 0.514146 -0.387390 0.749704 4 6 0 0.752517 0.900887 0.226351 5 6 0 1.941138 1.174908 -0.458539 6 6 0 2.869031 0.152903 -0.668520 7 1 0 -1.074005 -0.036732 2.185875 8 1 0 3.350107 -1.926304 -0.340062 9 1 0 1.290924 -2.395419 0.964990 10 6 0 -0.829250 -0.666101 1.315052 11 6 0 -0.372365 1.886296 0.278531 12 1 0 2.126254 2.171238 -0.856907 13 1 0 3.773964 0.349226 -1.240609 14 1 0 -0.196312 2.797830 -0.325282 15 16 0 -1.999322 -0.287224 -0.072450 16 8 0 -1.549942 1.315802 -0.326836 17 8 0 -1.670642 -1.233276 -1.130473 18 1 0 -0.641087 2.180076 1.311225 19 1 0 -0.958296 -1.711810 1.638437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396044 0.000000 3 C 2.418977 1.401897 0.000000 4 C 2.791726 2.431939 1.410807 0.000000 5 C 2.423452 2.810118 2.436582 1.398921 0.000000 6 C 1.400350 2.428092 2.801564 2.416590 1.396271 7 H 4.517557 3.306202 2.169740 2.838142 4.189521 8 H 1.089549 2.155078 3.405660 3.880889 3.408335 9 H 2.158355 1.088156 2.163773 3.420687 3.898262 10 C 3.788335 2.524917 1.483917 2.478449 3.769614 11 C 4.277562 3.776354 2.485469 1.496367 2.530146 12 H 3.410868 3.898986 3.424422 2.162034 1.088870 13 H 2.159968 3.411592 3.889777 3.403739 2.156996 14 H 4.841128 4.601908 3.435982 2.191568 2.687066 15 S 4.705960 3.699094 2.646411 3.012227 4.220678 16 O 4.845339 4.157752 2.884486 2.404057 3.496403 17 O 4.410264 3.575872 3.003978 3.502474 4.392698 18 H 4.879589 4.219129 2.870845 2.180690 3.287904 19 H 4.055073 2.671313 2.170719 3.427398 4.597518 6 7 8 9 10 6 C 0.000000 7 H 4.871455 0.000000 8 H 2.159264 5.433563 0.000000 9 H 3.413608 3.556242 2.482632 0.000000 10 C 4.275817 1.101972 4.668462 2.758300 0.000000 11 C 3.795814 2.797910 5.364268 4.644442 2.792463 12 H 2.158908 4.937136 4.307528 4.987127 4.637122 13 H 1.088453 5.949164 2.483682 4.308506 5.362077 14 H 4.063223 3.887286 5.907178 5.553963 3.884601 15 S 4.924416 2.453363 5.601303 4.043078 1.854125 16 O 4.582183 2.893023 5.875534 4.848968 2.672664 17 O 4.769017 3.575732 5.129615 3.809516 2.647683 18 H 4.511070 2.422121 5.959759 4.978724 2.852392 19 H 4.842276 1.766058 4.745819 2.445372 1.102152 11 12 13 14 15 11 C 0.000000 12 H 2.759258 0.000000 13 H 4.675726 2.486343 0.000000 14 H 1.107465 2.463646 4.753585 0.000000 15 S 2.737584 4.866188 5.924567 3.582224 0.000000 16 O 1.441742 3.811451 5.487551 2.007168 1.684146 17 O 3.660948 5.107050 5.670993 4.367127 1.456866 18 H 1.106786 3.515544 5.418167 1.804882 3.137981 19 H 3.890890 5.551509 5.910250 4.977315 2.457705 16 17 18 19 16 O 0.000000 17 O 2.675481 0.000000 18 H 2.063063 4.321208 0.000000 19 H 3.657701 2.898844 3.918477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331268 0.8510375 0.7032059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485952374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000540 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727339795986E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001519752 0.000161399 0.001448292 2 6 0.000553480 -0.000360490 -0.000326728 3 6 -0.000047772 -0.000784398 -0.001345443 4 6 -0.000471375 -0.000904094 -0.001907283 5 6 0.000157355 -0.000578714 -0.000651543 6 6 0.001402038 0.000198388 0.001467206 7 1 0.000138720 -0.000109500 0.000016311 8 1 0.000181532 0.000067606 0.000249899 9 1 0.000045615 -0.000034188 -0.000039361 10 6 0.000332080 -0.000738124 -0.000297274 11 6 -0.000164381 -0.000403392 -0.001962430 12 1 -0.000005855 -0.000060726 -0.000088890 13 1 0.000164940 0.000063788 0.000273846 14 1 -0.000034562 -0.000139345 -0.000280910 15 16 -0.002315779 -0.000131664 0.003295742 16 8 -0.002316956 0.000269291 0.001273307 17 8 0.000665219 0.003465624 -0.000859696 18 1 0.000156176 0.000091611 -0.000205143 19 1 0.000039774 -0.000073074 -0.000059903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465624 RMS 0.001015175 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 = 0.006847762 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.37059 # 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 2.638987 -1.128106 -0.149801 2 6 0 1.473496 -1.399083 0.569579 3 6 0 0.513969 -0.391747 0.741921 4 6 0 0.749836 0.895637 0.215187 5 6 0 1.942040 1.171727 -0.462511 6 6 0 2.877384 0.153856 -0.659969 7 1 0 -1.064952 -0.043171 2.187533 8 1 0 3.364210 -1.922593 -0.322754 9 1 0 1.294252 -2.397709 0.962895 10 6 0 -0.827205 -0.670325 1.313058 11 6 0 -0.372962 1.883939 0.267018 12 1 0 2.125829 2.167282 -0.863512 13 1 0 3.787397 0.353508 -1.222766 14 1 0 -0.197928 2.789653 -0.346130 15 16 0 -2.004363 -0.287515 -0.065433 16 8 0 -1.560425 1.316882 -0.320481 17 8 0 -1.668520 -1.218561 -1.134833 18 1 0 -0.630062 2.187798 1.299988 19 1 0 -0.955383 -1.716847 1.634558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396176 0.000000 3 C 2.419318 1.401827 0.000000 4 C 2.792426 2.432080 1.410829 0.000000 5 C 2.423377 2.809592 2.436082 1.398875 0.000000 6 C 1.400189 2.427820 2.801555 2.417147 1.396396 7 H 4.512137 3.301513 2.168938 2.839888 4.188164 8 H 1.089527 2.155254 3.406009 3.881591 3.408360 9 H 2.158309 1.088154 2.163691 3.420757 3.897728 10 C 3.789989 2.525287 1.484100 2.478834 3.770216 11 C 4.279952 3.778780 2.488157 1.496697 2.529564 12 H 3.410616 3.898493 3.424053 2.161951 1.088903 13 H 2.159925 3.411483 3.889825 3.404173 2.157038 14 H 4.841019 4.601922 3.436852 2.191034 2.685273 15 S 4.719578 3.705985 2.646635 3.010682 4.226246 16 O 4.862321 4.168135 2.889847 2.408670 3.508348 17 O 4.419626 3.579088 2.994843 3.484369 4.381968 18 H 4.876863 4.221868 2.876508 2.179586 3.279408 19 H 4.055867 2.671069 2.170642 3.427457 4.597459 6 7 8 9 10 6 C 0.000000 7 H 4.867146 0.000000 8 H 2.159248 5.426900 0.000000 9 H 3.413279 3.550977 2.482610 0.000000 10 C 4.277394 1.102067 4.670334 2.758089 0.000000 11 C 3.797004 2.807308 5.366933 4.647188 2.797285 12 H 2.158738 4.937212 4.307329 4.986625 4.637875 13 H 1.088451 5.944139 2.483896 4.308373 5.364065 14 H 4.062446 3.898214 5.907168 5.554176 3.888488 15 S 4.937584 2.453172 5.617942 4.048610 1.852696 16 O 4.600221 2.895750 5.894593 4.857409 2.674893 17 O 4.772240 3.575465 5.146213 3.816919 2.645854 18 H 4.503392 2.440101 5.956746 4.984325 2.864944 19 H 4.842984 1.766063 4.746819 2.444497 1.102270 11 12 13 14 15 11 C 0.000000 12 H 2.757233 0.000000 13 H 4.676566 2.485891 0.000000 14 H 1.107657 2.460665 4.752485 0.000000 15 S 2.736275 4.870466 5.940944 3.579239 0.000000 16 O 1.441103 3.821849 5.508304 2.006517 1.684107 17 O 3.642686 5.092606 5.678571 4.341713 1.457139 18 H 1.107004 3.503725 5.407667 1.805179 3.143287 19 H 3.895515 5.551638 5.911399 4.980502 2.456282 16 17 18 19 16 O 0.000000 17 O 2.665206 0.000000 18 H 2.061550 4.313934 0.000000 19 H 3.659476 2.902823 3.932433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413560 0.8483700 0.7013711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3143594837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732390879286E-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=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-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 0.001394947 0.000163624 0.001380233 2 6 0.000559454 -0.000272314 -0.000194217 3 6 0.000006254 -0.000664070 -0.001186832 4 6 -0.000371114 -0.000791008 -0.001729597 5 6 0.000184227 -0.000536739 -0.000640192 6 6 0.001265059 0.000174487 0.001309966 7 1 0.000117625 -0.000086028 0.000002370 8 1 0.000162045 0.000064930 0.000235693 9 1 0.000047319 -0.000024301 -0.000020671 10 6 0.000320083 -0.000626791 -0.000334841 11 6 -0.000105071 -0.000345548 -0.001764517 12 1 -0.000001777 -0.000058888 -0.000089042 13 1 0.000143612 0.000054997 0.000244088 14 1 -0.000038670 -0.000138677 -0.000257940 15 16 -0.002003052 -0.000214559 0.002674290 16 8 -0.002116461 0.000259631 0.001509288 17 8 0.000240036 0.003013423 -0.000887823 18 1 0.000157486 0.000088033 -0.000199993 19 1 0.000037998 -0.000060202 -0.000050264 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013423 RMS 0.000900011 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 = 0.008201797 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.63623 # 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 2.648229 -1.126927 -0.140642 2 6 0 1.477203 -1.400798 0.568786 3 6 0 0.514064 -0.395828 0.734286 4 6 0 0.747485 0.890528 0.203958 5 6 0 1.943163 1.168492 -0.466807 6 6 0 2.885738 0.154757 -0.651543 7 1 0 -1.056417 -0.049018 2.188208 8 1 0 3.378430 -1.918716 -0.304657 9 1 0 1.298120 -2.399483 0.962023 10 6 0 -0.825055 -0.674414 1.310601 11 6 0 -0.373204 1.881701 0.255517 12 1 0 2.125622 2.163130 -0.870767 13 1 0 3.800578 0.357560 -1.205306 14 1 0 -0.199790 2.781049 -0.367708 15 16 0 -2.009217 -0.287990 -0.059108 16 8 0 -1.571057 1.318023 -0.312459 17 8 0 -1.668090 -1.204409 -1.139696 18 1 0 -0.617837 2.196290 1.288546 19 1 0 -0.952298 -1.721568 1.630714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419642 1.401782 0.000000 4 C 2.793153 2.432234 1.410832 0.000000 5 C 2.423313 2.809061 2.435579 1.398870 0.000000 6 C 1.400052 2.427535 2.801518 2.417719 1.396507 7 H 4.506643 3.296827 2.168081 2.841488 4.186755 8 H 1.089506 2.155414 3.406345 3.882321 3.408391 9 H 2.158254 1.088153 2.163617 3.420823 3.897188 10 C 3.791382 2.525532 1.484247 2.479231 3.770744 11 C 4.282270 3.781130 2.490703 1.497006 2.529027 12 H 3.410377 3.897992 3.423679 2.161900 1.088935 13 H 2.159888 3.411348 3.889831 3.404623 2.157077 14 H 4.840976 4.601866 3.437517 2.190480 2.683731 15 S 4.733103 3.713182 2.647273 3.009571 4.231888 16 O 4.879516 4.178572 2.894942 2.413519 3.520785 17 O 4.431108 3.584738 2.987877 3.468310 4.373167 18 H 4.873760 4.224487 2.882270 2.178405 3.270528 19 H 4.056488 2.670778 2.170573 3.427527 4.597362 6 7 8 9 10 6 C 0.000000 7 H 4.862746 0.000000 8 H 2.159251 5.420149 0.000000 9 H 3.412956 3.545710 2.482601 0.000000 10 C 4.278728 1.102199 4.671898 2.757760 0.000000 11 C 3.798130 2.815981 5.369518 4.649840 2.801981 12 H 2.158563 4.937236 4.307141 4.986112 4.638590 13 H 1.088446 5.938994 2.484111 4.308235 5.365747 14 H 4.061829 3.908426 5.907235 5.554262 3.892031 15 S 4.950514 2.452624 5.634386 4.054577 1.851396 16 O 4.618569 2.896030 5.913879 4.865833 2.675939 17 O 4.777340 3.575474 5.164774 3.826725 2.644911 18 H 4.495202 2.458282 5.953295 4.989853 2.878258 19 H 4.843533 1.766087 4.747603 2.443583 1.102358 11 12 13 14 15 11 C 0.000000 12 H 2.755331 0.000000 13 H 4.677336 2.485453 0.000000 14 H 1.107839 2.458137 4.751612 0.000000 15 S 2.735524 4.874800 5.956864 3.576068 0.000000 16 O 1.440549 3.832930 5.529388 2.005958 1.683880 17 O 3.625938 5.079852 5.687740 4.316914 1.457347 18 H 1.107231 3.491461 5.396538 1.805515 3.150200 19 H 3.900008 5.551745 5.912327 4.983324 2.455142 16 17 18 19 16 O 0.000000 17 O 2.656389 0.000000 18 H 2.059902 4.308613 0.000000 19 H 3.660314 2.907746 3.946967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493463 0.8455137 0.6994048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2652562225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736938843441E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-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=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001277253 0.000168773 0.001310986 2 6 0.000559823 -0.000194658 -0.000076315 3 6 0.000044181 -0.000565514 -0.001050003 4 6 -0.000292346 -0.000693601 -0.001561775 5 6 0.000198011 -0.000494765 -0.000619395 6 6 0.001128971 0.000154208 0.001156345 7 1 0.000099212 -0.000072846 -0.000007203 8 1 0.000144377 0.000063333 0.000221969 9 1 0.000048957 -0.000015421 -0.000003538 10 6 0.000300395 -0.000559241 -0.000372292 11 6 -0.000058180 -0.000291471 -0.001587586 12 1 0.000001209 -0.000056328 -0.000086948 13 1 0.000123961 0.000047380 0.000214329 14 1 -0.000041752 -0.000137847 -0.000235025 15 16 -0.001739781 -0.000244852 0.002157134 16 8 -0.001900042 0.000256771 0.001661633 17 8 -0.000085926 0.002605328 -0.000878018 18 1 0.000155631 0.000083523 -0.000196665 19 1 0.000036048 -0.000052772 -0.000047631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605328 RMS 0.000802198 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 = 0.009816576 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.90189 # 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 2.657587 -1.125579 -0.131038 2 6 0 1.481308 -1.402165 0.568725 3 6 0 0.514390 -0.399664 0.726820 4 6 0 0.745432 0.885557 0.192758 5 6 0 1.944450 1.165224 -0.471376 6 6 0 2.893984 0.155619 -0.643357 7 1 0 -1.048441 -0.054745 2.188082 8 1 0 3.392721 -1.914624 -0.285849 9 1 0 1.302577 -2.400711 0.962472 10 6 0 -0.822851 -0.678539 1.307636 11 6 0 -0.373106 1.879596 0.244063 12 1 0 2.125577 2.158827 -0.878553 13 1 0 3.813331 0.361379 -1.188489 14 1 0 -0.201856 2.772059 -0.389870 15 16 0 -2.013900 -0.288560 -0.053452 16 8 0 -1.581643 1.319244 -0.302971 17 8 0 -1.669222 -1.190897 -1.144920 18 1 0 -0.604591 2.205491 1.276866 19 1 0 -0.949072 -1.726269 1.626503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419952 1.401760 0.000000 4 C 2.793895 2.432393 1.410814 0.000000 5 C 2.423256 2.808522 2.435081 1.398904 0.000000 6 C 1.399936 2.427238 2.801463 2.418300 1.396601 7 H 4.501072 3.292034 2.167186 2.843144 4.185503 8 H 1.089486 2.155554 3.406669 3.883067 3.408426 9 H 2.158189 1.088153 2.163553 3.420881 3.896641 10 C 3.792503 2.525623 1.484362 2.479690 3.771247 11 C 4.284492 3.783412 2.493136 1.497288 2.528487 12 H 3.410151 3.897481 3.423306 2.161880 1.088966 13 H 2.159858 3.411190 3.889808 3.405085 2.157112 14 H 4.840969 4.601748 3.437998 2.189908 2.682385 15 S 4.746516 3.720712 2.648285 3.008834 4.237533 16 O 4.896712 4.188984 2.899736 2.418493 3.533470 17 O 4.444492 3.592639 2.982889 3.454215 4.366188 18 H 4.870321 4.227010 2.888165 2.177172 3.261306 19 H 4.056818 2.670334 2.170491 3.427624 4.597205 6 7 8 9 10 6 C 0.000000 7 H 4.858397 0.000000 8 H 2.159271 5.413262 0.000000 9 H 3.412636 3.540193 2.482597 0.000000 10 C 4.279843 1.102359 4.673130 2.757256 0.000000 11 C 3.799143 2.824351 5.371998 4.652424 2.806690 12 H 2.158381 4.937463 4.306965 4.985588 4.639321 13 H 1.088441 5.933904 2.484323 4.308092 5.367145 14 H 4.061310 3.918336 5.907351 5.554250 3.895354 15 S 4.963125 2.451785 5.650632 4.061071 1.850200 16 O 4.636930 2.894390 5.933168 4.874231 2.675996 17 O 4.784091 3.575628 5.185079 3.838794 2.644595 18 H 4.486564 2.477091 5.949447 4.995321 2.892440 19 H 4.843846 1.766137 4.748024 2.442484 1.102428 11 12 13 14 15 11 C 0.000000 12 H 2.753480 0.000000 13 H 4.677973 2.485033 0.000000 14 H 1.108010 2.455974 4.750883 0.000000 15 S 2.735254 4.879115 5.972214 3.572683 0.000000 16 O 1.440070 3.844434 5.550440 2.005501 1.683490 17 O 3.610695 5.068738 5.698232 4.292818 1.457504 18 H 1.107464 3.478768 5.384863 1.805880 3.158510 19 H 3.904502 5.551823 5.912946 4.985884 2.454203 16 17 18 19 16 O 0.000000 17 O 2.649029 0.000000 18 H 2.058142 4.305106 0.000000 19 H 3.660351 2.913078 3.962278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570577 0.8425155 0.6973335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2029921671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741049079489E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-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 0.001167787 0.000175514 0.001238868 2 6 0.000555175 -0.000129078 0.000023285 3 6 0.000071230 -0.000486611 -0.000928036 4 6 -0.000231432 -0.000611610 -0.001402555 5 6 0.000199864 -0.000454923 -0.000592552 6 6 0.000999022 0.000138186 0.001011410 7 1 0.000083388 -0.000066278 -0.000013284 8 1 0.000128436 0.000062464 0.000208231 9 1 0.000050244 -0.000007794 0.000010946 10 6 0.000276449 -0.000519397 -0.000402770 11 6 -0.000024427 -0.000245576 -0.001429458 12 1 0.000002802 -0.000053505 -0.000083638 13 1 0.000106384 0.000041098 0.000185868 14 1 -0.000043984 -0.000136801 -0.000212316 15 16 -0.001520478 -0.000237631 0.001735084 16 8 -0.001678388 0.000254199 0.001737254 17 8 -0.000326424 0.002248713 -0.000843280 18 1 0.000150651 0.000077841 -0.000194163 19 1 0.000033702 -0.000048813 -0.000048893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248713 RMS 0.000718549 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 = 0.011653453 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.16757 # 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 2.667025 -1.124035 -0.121048 2 6 0 1.485803 -1.403186 0.569399 3 6 0 0.514916 -0.403300 0.719555 4 6 0 0.743639 0.880701 0.181676 5 6 0 1.945833 1.161936 -0.476175 6 6 0 2.902047 0.156460 -0.635490 7 1 0 -1.041030 -0.060717 2.187336 8 1 0 3.407046 -1.910271 -0.266436 9 1 0 1.307647 -2.401403 0.964245 10 6 0 -0.820635 -0.682828 1.304164 11 6 0 -0.372705 1.877605 0.232679 12 1 0 2.125603 2.154403 -0.886787 13 1 0 3.825537 0.364994 -1.172493 14 1 0 -0.204092 2.762705 -0.412467 15 16 0 -2.018431 -0.289142 -0.048408 16 8 0 -1.592014 1.320539 -0.292268 17 8 0 -1.671758 -1.178026 -1.150390 18 1 0 -0.590543 2.215298 1.264910 19 1 0 -0.945753 -1.731175 1.621641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420258 1.401764 0.000000 4 C 2.794642 2.432546 1.410775 0.000000 5 C 2.423199 2.807971 2.434596 1.398976 0.000000 6 C 1.399840 2.426933 2.801406 2.418887 1.396677 7 H 4.495437 3.287069 2.166266 2.844992 4.184557 8 H 1.089466 2.155674 3.406987 3.883822 3.408458 9 H 2.158110 1.088154 2.163496 3.420925 3.896085 10 C 3.793372 2.525559 1.484453 2.480233 3.771751 11 C 4.286599 3.785634 2.495485 1.497546 2.527900 12 H 3.409935 3.896956 3.422936 2.161887 1.088996 13 H 2.159836 3.411012 3.889772 3.405558 2.157141 14 H 4.840969 4.601570 3.438318 2.189323 2.681175 15 S 4.759814 3.728597 2.649651 3.008405 4.243113 16 O 4.913723 4.199298 2.904231 2.423500 3.546173 17 O 4.459541 3.602577 2.979671 3.441932 4.360844 18 H 4.866598 4.229465 2.894219 2.175910 3.251792 19 H 4.056815 2.669691 2.170384 3.427745 4.596976 6 7 8 9 10 6 C 0.000000 7 H 4.854211 0.000000 8 H 2.159306 5.406221 0.000000 9 H 3.412320 3.534268 2.482592 0.000000 10 C 4.280774 1.102537 4.674044 2.756562 0.000000 11 C 3.800008 2.832744 5.374351 4.654964 2.811502 12 H 2.158192 4.938072 4.306799 4.985052 4.640094 13 H 1.088435 5.929009 2.484533 4.307942 5.368302 14 H 4.060831 3.928250 5.907482 5.554161 3.898544 15 S 4.975373 2.450723 5.666693 4.068159 1.849096 16 O 4.655048 2.891347 5.952260 4.882593 2.675276 17 O 4.792251 3.575837 5.206900 3.852945 2.644705 18 H 4.477557 2.496809 5.945256 5.000746 2.907511 19 H 4.843901 1.766215 4.748028 2.441145 1.102487 11 12 13 14 15 11 C 0.000000 12 H 2.751611 0.000000 13 H 4.678433 2.484631 0.000000 14 H 1.108171 2.454076 4.750217 0.000000 15 S 2.735364 4.883320 5.986938 3.569052 0.000000 16 O 1.439655 3.856093 5.571150 2.005147 1.682965 17 O 3.596846 5.059103 5.709785 4.269419 1.457623 18 H 1.107697 3.465683 5.372738 1.806265 3.167947 19 H 3.909079 5.551861 5.913232 4.988247 2.453398 16 17 18 19 16 O 0.000000 17 O 2.643022 0.000000 18 H 2.056293 4.303180 0.000000 19 H 3.659735 2.918427 3.978452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644795 0.8394152 0.6951847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1295498064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744773513441E-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=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001066124 0.000182733 0.001163610 2 6 0.000545191 -0.000075609 0.000103450 3 6 0.000090377 -0.000424441 -0.000817764 4 6 -0.000184927 -0.000543209 -0.001252416 5 6 0.000192247 -0.000417840 -0.000561590 6 6 0.000877956 0.000126048 0.000878354 7 1 0.000069999 -0.000063600 -0.000016761 8 1 0.000114023 0.000062016 0.000194330 9 1 0.000050963 -0.000001444 0.000022393 10 6 0.000250777 -0.000495477 -0.000422797 11 6 -0.000002541 -0.000208917 -0.001287795 12 1 0.000003163 -0.000050634 -0.000079611 13 1 0.000090906 0.000036061 0.000159588 14 1 -0.000045463 -0.000135336 -0.000190066 15 16 -0.001336879 -0.000208119 0.001397290 16 8 -0.001459744 0.000248447 0.001747039 17 8 -0.000496169 0.001945019 -0.000793809 18 1 0.000142993 0.000071074 -0.000191661 19 1 0.000031004 -0.000046774 -0.000051785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945019 RMS 0.000646033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013664808 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.43327 # 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 2.676513 -1.122275 -0.110734 2 6 0 1.490669 -1.403882 0.570779 3 6 0 0.515617 -0.406786 0.712520 4 6 0 0.742062 0.875930 0.170783 5 6 0 1.947248 1.158632 -0.481164 6 6 0 2.909876 0.157306 -0.627988 7 1 0 -1.034158 -0.067196 2.186134 8 1 0 3.421381 -1.905618 -0.246529 9 1 0 1.313332 -2.401592 0.967282 10 6 0 -0.818436 -0.687373 1.300215 11 6 0 -0.372051 1.875697 0.221373 12 1 0 2.125603 2.149880 -0.895406 13 1 0 3.837131 0.368449 -1.157416 14 1 0 -0.206475 2.752999 -0.435365 15 16 0 -2.022836 -0.289676 -0.043899 16 8 0 -1.602034 1.321889 -0.280614 17 8 0 -1.675530 -1.165736 -1.156023 18 1 0 -0.575917 2.225591 1.252642 19 1 0 -0.942390 -1.736439 1.615960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420567 1.401791 0.000000 4 C 2.795385 2.432685 1.410715 0.000000 5 C 2.423135 2.807406 2.434129 1.399082 0.000000 6 C 1.399763 2.426623 2.801363 2.419478 1.396733 7 H 4.489752 3.281898 2.165332 2.847119 4.184007 8 H 1.089446 2.155778 3.407306 3.884573 3.408482 9 H 2.158016 1.088158 2.163447 3.420952 3.895516 10 C 3.794020 2.525357 1.484524 2.480865 3.772275 11 C 4.288575 3.787803 2.497781 1.497779 2.527230 12 H 3.409723 3.896417 3.422575 2.161918 1.089026 13 H 2.159823 3.410821 3.889744 3.406039 2.157166 14 H 4.840946 4.601336 3.438503 2.188727 2.680043 15 S 4.773005 3.736844 2.651345 3.008220 4.248572 16 O 4.930393 4.209456 2.908450 2.428462 3.558691 17 O 4.476025 3.614329 2.978016 3.431263 4.356908 18 H 4.862644 4.231878 2.900446 2.174643 3.242044 19 H 4.056493 2.668853 2.170246 3.427884 4.596670 6 7 8 9 10 6 C 0.000000 7 H 4.850267 0.000000 8 H 2.159352 5.399025 0.000000 9 H 3.412008 3.527848 2.482579 0.000000 10 C 4.281560 1.102728 4.674675 2.755689 0.000000 11 C 3.800701 2.841391 5.376560 4.657478 2.816468 12 H 2.157996 4.939170 4.306639 4.984505 4.640918 13 H 1.088429 5.924405 2.484742 4.307788 5.369266 14 H 4.060342 3.938377 5.907598 5.554012 3.901653 15 S 4.987244 2.449496 5.682590 4.075867 1.848076 16 O 4.672714 2.887366 5.970985 4.890902 2.673982 17 O 4.801584 3.576053 5.230020 3.868986 2.645098 18 H 4.468258 2.517590 5.940773 5.006148 2.923429 19 H 4.843710 1.766322 4.747629 2.439568 1.102542 11 12 13 14 15 11 C 0.000000 12 H 2.749663 0.000000 13 H 4.678683 2.484245 0.000000 14 H 1.108323 2.452342 4.749547 0.000000 15 S 2.735745 4.887335 6.001022 3.565149 0.000000 16 O 1.439289 3.867663 5.591275 2.004896 1.682335 17 O 3.584215 5.050727 5.722164 4.246641 1.457711 18 H 1.107927 3.452253 5.360257 1.806658 3.178232 19 H 3.913782 5.551848 5.913205 4.990447 2.452676 16 17 18 19 16 O 0.000000 17 O 2.638186 0.000000 18 H 2.054377 4.302547 0.000000 19 H 3.658620 2.923540 3.995495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716228 0.8362456 0.6929849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0470071090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748152548546E-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=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971126 0.000189231 0.001085717 2 6 0.000529644 -0.000033291 0.000164616 3 6 0.000103427 -0.000375397 -0.000717712 4 6 -0.000149646 -0.000485875 -0.001112111 5 6 0.000178376 -0.000383470 -0.000527649 6 6 0.000766991 0.000117030 0.000758760 7 1 0.000058808 -0.000062937 -0.000018439 8 1 0.000100880 0.000061717 0.000180276 9 1 0.000050961 0.000003713 0.000030831 10 6 0.000225156 -0.000479285 -0.000431455 11 6 0.000009608 -0.000180673 -0.001160405 12 1 0.000002662 -0.000047813 -0.000075099 13 1 0.000077381 0.000032049 0.000135976 14 1 -0.000046291 -0.000133288 -0.000168551 15 16 -0.001180897 -0.000168808 0.001131253 16 8 -0.001250557 0.000238329 0.001704193 17 8 -0.000609053 0.001690802 -0.000736703 18 1 0.000133305 0.000063493 -0.000188631 19 1 0.000028118 -0.000045527 -0.000054868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704193 RMS 0.000582075 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 = 0.015814584 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.69900 # 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 2.686027 -1.120286 -0.100155 2 6 0 1.495881 -1.404280 0.572817 3 6 0 0.516471 -0.410172 0.705735 4 6 0 0.740664 0.871214 0.160129 5 6 0 1.948643 1.155316 -0.486307 6 6 0 2.917442 0.158177 -0.620867 7 1 0 -1.027783 -0.074349 2.184616 8 1 0 3.435704 -1.900633 -0.226231 9 1 0 1.319607 -2.401322 0.971483 10 6 0 -0.816271 -0.692232 1.295837 11 6 0 -0.371195 1.873832 0.210142 12 1 0 2.125498 2.145268 -0.904352 13 1 0 3.848093 0.371793 -1.143288 14 1 0 -0.208992 2.742948 -0.458455 15 16 0 -2.027134 -0.290125 -0.039837 16 8 0 -1.611604 1.323266 -0.268262 17 8 0 -1.680378 -1.153932 -1.161761 18 1 0 -0.560920 2.236249 1.240027 19 1 0 -0.939022 -1.742158 1.609380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420887 1.401842 0.000000 4 C 2.796115 2.432804 1.410637 0.000000 5 C 2.423059 2.806825 2.433687 1.399216 0.000000 6 C 1.399701 2.426312 2.801348 2.420070 1.396769 7 H 4.484032 3.276506 2.164391 2.849569 4.183900 8 H 1.089427 2.155866 3.407632 3.885312 3.408492 9 H 2.157908 1.088164 2.163406 3.420959 3.894935 10 C 3.794485 2.525038 1.484581 2.481581 3.772827 11 C 4.290412 3.789923 2.500047 1.497990 2.526451 12 H 3.409512 3.895862 3.422225 2.161967 1.089057 13 H 2.159821 3.410624 3.889737 3.406528 2.157184 14 H 4.840877 4.601045 3.438575 2.188123 2.678943 15 S 4.786093 3.745440 2.653341 3.008222 4.253873 16 O 4.946598 4.219405 2.912418 2.433318 3.570869 17 O 4.493732 3.627679 2.977729 3.421996 4.354154 18 H 4.858506 4.234271 2.906851 2.173390 3.232113 19 H 4.055886 2.667841 2.170074 3.428029 4.596288 6 7 8 9 10 6 C 0.000000 7 H 4.846607 0.000000 8 H 2.159405 5.391680 0.000000 9 H 3.411700 3.520899 2.482555 0.000000 10 C 4.282238 1.102926 4.675063 2.754663 0.000000 11 C 3.801208 2.850450 5.378614 4.659977 2.821614 12 H 2.157793 4.940811 4.306483 4.983944 4.641794 13 H 1.088424 5.920148 2.484950 4.307629 5.370081 14 H 4.059804 3.948849 5.907671 5.553814 3.904714 15 S 4.998740 2.448153 5.698340 4.084188 1.847134 16 O 4.689778 2.882844 5.989207 4.899134 2.672300 17 O 4.811876 3.576258 5.254244 3.886724 2.645682 18 H 4.458735 2.539503 5.936052 5.011543 2.940122 19 H 4.843303 1.766455 4.746873 2.437788 1.102598 11 12 13 14 15 11 C 0.000000 12 H 2.747591 0.000000 13 H 4.678706 2.483875 0.000000 14 H 1.108466 2.450692 4.748822 0.000000 15 S 2.736299 4.891102 6.014485 3.560957 0.000000 16 O 1.438961 3.878947 5.610638 2.004743 1.681628 17 O 3.572595 5.043380 5.735170 4.224369 1.457778 18 H 1.108154 3.438530 5.347503 1.807053 3.189106 19 H 3.918631 5.551776 5.912904 4.992501 2.452000 16 17 18 19 16 O 0.000000 17 O 2.634308 0.000000 18 H 2.052416 4.302917 0.000000 19 H 3.657147 2.928282 4.013366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785120 0.8330332 0.6907571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9573521430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751217606050E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-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 0.000881666 0.000194011 0.001005918 2 6 0.000508484 -0.000000639 0.000208225 3 6 0.000111653 -0.000336023 -0.000627113 4 6 -0.000122729 -0.000436894 -0.000982243 5 6 0.000161277 -0.000351443 -0.000491368 6 6 0.000666530 0.000110102 0.000653020 7 1 0.000049524 -0.000063070 -0.000018973 8 1 0.000088758 0.000061326 0.000166139 9 1 0.000050151 0.000007805 0.000036509 10 6 0.000200674 -0.000465428 -0.000429502 11 6 0.000014338 -0.000159150 -0.001045411 12 1 0.000001710 -0.000045067 -0.000070204 13 1 0.000065612 0.000028804 0.000115206 14 1 -0.000046584 -0.000130617 -0.000148007 15 16 -0.001045828 -0.000128467 0.000923794 16 8 -0.001055593 0.000224160 0.001622533 17 8 -0.000677145 0.001479474 -0.000676315 18 1 0.000122280 0.000055432 -0.000184866 19 1 0.000025223 -0.000044317 -0.000057341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622533 RMS 0.000524686 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 = 0.018092699 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.96475 # 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 2.695542 -1.118062 -0.089365 2 6 0 1.501402 -1.404407 0.575453 3 6 0 0.517461 -0.413496 0.699211 4 6 0 0.739411 0.866527 0.149746 5 6 0 1.949979 1.151991 -0.491569 6 6 0 2.924735 0.159093 -0.614121 7 1 0 -1.021852 -0.082275 2.182896 8 1 0 3.449991 -1.895300 -0.205642 9 1 0 1.326427 -2.400640 0.976726 10 6 0 -0.814150 -0.697434 1.291083 11 6 0 -0.370188 1.871972 0.198971 12 1 0 2.125236 2.140580 -0.913572 13 1 0 3.858430 0.375069 -1.130090 14 1 0 -0.211635 2.732550 -0.481665 15 16 0 -2.031343 -0.290470 -0.036132 16 8 0 -1.620658 1.324639 -0.255433 17 8 0 -1.686158 -1.142504 -1.167568 18 1 0 -0.545725 2.247173 1.227031 19 1 0 -0.935675 -1.748380 1.601882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421220 1.401914 0.000000 4 C 2.796823 2.432899 1.410543 0.000000 5 C 2.422968 2.806230 2.433272 1.399375 0.000000 6 C 1.399652 2.426004 2.801369 2.420660 1.396787 7 H 4.478286 3.270889 2.163449 2.852362 4.184250 8 H 1.089409 2.155941 3.407967 3.886030 3.408485 9 H 2.157785 1.088171 2.163373 3.420945 3.894341 10 C 3.794800 2.524623 1.484628 2.482373 3.773411 11 C 4.292103 3.791998 2.502304 1.498184 2.525549 12 H 3.409299 3.895292 3.421888 2.162029 1.089088 13 H 2.159828 3.410424 3.889763 3.407021 2.157198 14 H 4.840743 4.600697 3.438554 2.187513 2.677843 15 S 4.799082 3.754355 2.655610 3.008366 4.258995 16 O 4.962253 4.229104 2.916163 2.438024 3.582599 17 O 4.512473 3.642424 2.978633 3.413928 4.352376 18 H 4.854227 4.236664 2.913437 2.172165 3.222041 19 H 4.055041 2.666687 2.169869 3.428170 4.595833 6 7 8 9 10 6 C 0.000000 7 H 4.843254 0.000000 8 H 2.159463 5.384194 0.000000 9 H 3.411396 3.513414 2.482516 0.000000 10 C 4.282838 1.103127 4.675251 2.753507 0.000000 11 C 3.801525 2.860018 5.380504 4.662470 2.826952 12 H 2.157582 4.943012 4.306329 4.983373 4.642717 13 H 1.088419 5.916265 2.485157 4.307468 5.370787 14 H 4.059192 3.959744 5.907681 5.553574 3.907742 15 S 5.009879 2.446733 5.713951 4.093082 1.846260 16 O 4.706140 2.878094 6.006827 4.907263 2.670383 17 O 4.822945 3.576450 5.279397 3.905966 2.646403 18 H 4.449046 2.562558 5.931136 5.016949 2.957510 19 H 4.842715 1.766609 4.745819 2.435851 1.102657 11 12 13 14 15 11 C 0.000000 12 H 2.745368 0.000000 13 H 4.678497 2.483520 0.000000 14 H 1.108602 2.449069 4.748011 0.000000 15 S 2.736944 4.894594 6.027364 3.556471 0.000000 16 O 1.438656 3.889811 5.629131 2.004679 1.680872 17 O 3.561780 5.036853 5.748643 4.202467 1.457828 18 H 1.108375 3.424555 5.334545 1.807442 3.200355 19 H 3.923631 5.551639 5.912373 4.994410 2.451342 16 17 18 19 16 O 0.000000 17 O 2.631174 0.000000 18 H 2.050427 4.304022 0.000000 19 H 3.655443 2.932603 4.031999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851779 0.8297993 0.6885204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8623588856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753993651337E-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=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796731 0.000196192 0.000925093 2 6 0.000482146 0.000023877 0.000236146 3 6 0.000115911 -0.000303211 -0.000545506 4 6 -0.000101951 -0.000393963 -0.000863002 5 6 0.000143574 -0.000321373 -0.000453240 6 6 0.000576409 0.000104494 0.000560697 7 1 0.000041838 -0.000063241 -0.000018865 8 1 0.000077466 0.000060653 0.000152016 9 1 0.000048517 0.000010972 0.000039772 10 6 0.000177892 -0.000450577 -0.000418578 11 6 0.000013767 -0.000142440 -0.000941305 12 1 0.000000657 -0.000042378 -0.000064974 13 1 0.000055400 0.000026097 0.000097242 14 1 -0.000046472 -0.000127412 -0.000128594 15 16 -0.000926612 -0.000092355 0.000762279 16 8 -0.000877940 0.000207063 0.001515068 17 8 -0.000710340 0.001303094 -0.000615005 18 1 0.000110555 0.000047206 -0.000180414 19 1 0.000022452 -0.000042698 -0.000058831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515068 RMS 0.000472443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020528272 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.23051 # 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 2.705037 -1.115607 -0.078416 2 6 0 1.507191 -1.404294 0.578617 3 6 0 0.518568 -0.416786 0.692948 4 6 0 0.738277 0.861850 0.139650 5 6 0 1.951241 1.148659 -0.496910 6 6 0 2.931760 0.160068 -0.607725 7 1 0 -1.016312 -0.091016 2.181057 8 1 0 3.464213 -1.889619 -0.184853 9 1 0 1.333731 -2.399594 0.982877 10 6 0 -0.812075 -0.702989 1.286007 11 6 0 -0.369072 1.870088 0.187835 12 1 0 2.124794 2.135827 -0.923006 13 1 0 3.868176 0.378312 -1.117765 14 1 0 -0.214406 2.721797 -0.504957 15 16 0 -2.035474 -0.290706 -0.032703 16 8 0 -1.629162 1.325982 -0.242303 17 8 0 -1.692739 -1.131350 -1.173417 18 1 0 -0.530464 2.258292 1.213616 19 1 0 -0.932363 -1.755118 1.593491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421570 1.402006 0.000000 4 C 2.797505 2.432967 1.410433 0.000000 5 C 2.422859 2.805620 2.432886 1.399553 0.000000 6 C 1.399613 2.425702 2.801430 2.421246 1.396785 7 H 4.472521 3.265055 2.162510 2.855500 4.185053 8 H 1.089391 2.156006 3.408313 3.886723 3.408460 9 H 2.157648 1.088180 2.163348 3.420908 3.893736 10 C 3.794994 2.524129 1.484668 2.483233 3.774030 11 C 4.293648 3.794029 2.504564 1.498362 2.524517 12 H 3.409082 3.894710 3.421565 2.162102 1.089119 13 H 2.159845 3.410226 3.889825 3.407516 2.157205 14 H 4.840532 4.600289 3.438449 2.186899 2.676725 15 S 4.811964 3.763545 2.658119 3.008619 4.263937 16 O 4.977299 4.238518 2.919706 2.442555 3.593822 17 O 4.532076 3.658371 2.980570 3.406880 4.351401 18 H 4.849846 4.239080 2.920206 2.170980 3.211860 19 H 4.054001 2.665421 2.169633 3.428296 4.595309 6 7 8 9 10 6 C 0.000000 7 H 4.840209 0.000000 8 H 2.159524 5.376580 0.000000 9 H 3.411096 3.505406 2.482463 0.000000 10 C 4.283385 1.103331 4.675271 2.752243 0.000000 11 C 3.801655 2.870154 5.382228 4.664956 2.832483 12 H 2.157364 4.945764 4.306174 4.982792 4.643685 13 H 1.088415 5.912759 2.485362 4.307304 5.371413 14 H 4.058494 3.971101 5.907611 5.553289 3.910743 15 S 5.020683 2.445261 5.729418 4.102481 1.845448 16 O 4.721747 2.873351 6.023775 4.915254 2.668348 17 O 4.834641 3.576639 5.305317 3.926521 2.647230 18 H 4.439236 2.586743 5.926072 5.022386 2.975521 19 H 4.841976 1.766781 4.744521 2.433800 1.102721 11 12 13 14 15 11 C 0.000000 12 H 2.742982 0.000000 13 H 4.678061 2.483178 0.000000 14 H 1.108733 2.447444 4.747097 0.000000 15 S 2.737621 4.897809 6.039705 3.551688 0.000000 16 O 1.438367 3.900179 5.646702 2.004700 1.680090 17 O 3.551582 5.030976 5.762461 4.180795 1.457868 18 H 1.108591 3.410358 5.321437 1.807823 3.211815 19 H 3.928777 5.551434 5.911650 4.996170 2.450686 16 17 18 19 16 O 0.000000 17 O 2.628592 0.000000 18 H 2.048423 4.305633 0.000000 19 H 3.653607 2.936501 4.051331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916521 0.8265609 0.6862888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7635378972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756501263471E-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=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-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 0.000715837 0.000195440 0.000843941 2 6 0.000450983 0.000041766 0.000250541 3 6 0.000116960 -0.000274891 -0.000472457 4 6 -0.000085427 -0.000355081 -0.000754433 5 6 0.000126799 -0.000292797 -0.000413600 6 6 0.000496262 0.000099301 0.000480947 7 1 0.000035464 -0.000063009 -0.000018463 8 1 0.000066879 0.000059555 0.000138011 9 1 0.000046102 0.000013334 0.000040995 10 6 0.000156977 -0.000432899 -0.000400593 11 6 0.000009590 -0.000128792 -0.000846924 12 1 -0.000000243 -0.000039712 -0.000059456 13 1 0.000046565 0.000023748 0.000081914 14 1 -0.000046094 -0.000123862 -0.000110378 15 16 -0.000819657 -0.000062944 0.000635597 16 8 -0.000719091 0.000188465 0.001393038 17 8 -0.000716449 0.001153761 -0.000553950 18 1 0.000098662 0.000039069 -0.000175504 19 1 0.000019881 -0.000040451 -0.000059225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393038 RMS 0.000424373 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 = 0.023189035 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 8.49628 # 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 2.714486 -1.112930 -0.067355 2 6 0 1.513201 -1.403967 0.582237 3 6 0 0.519776 -0.420061 0.686938 4 6 0 0.737242 0.857175 0.129844 5 6 0 1.952423 1.145326 -0.502292 6 6 0 2.938529 0.161109 -0.601645 7 1 0 -1.011114 -0.100575 2.179161 8 1 0 3.478335 -1.883603 -0.163954 9 1 0 1.341443 -2.398226 0.989796 10 6 0 -0.810046 -0.708888 1.280654 11 6 0 -0.367883 1.868159 0.176699 12 1 0 2.124176 2.131024 -0.932584 13 1 0 3.877378 0.381549 -1.106230 14 1 0 -0.217314 2.710670 -0.528337 15 16 0 -2.039537 -0.290842 -0.029482 16 8 0 -1.637110 1.327272 -0.229000 17 8 0 -1.700005 -1.120384 -1.179285 18 1 0 -0.515234 2.269568 1.199735 19 1 0 -0.929091 -1.762360 1.584254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421937 1.402115 0.000000 4 C 2.798159 2.433009 1.410311 0.000000 5 C 2.422732 2.804998 2.432527 1.399747 0.000000 6 C 1.399584 2.425406 2.801530 2.421826 1.396767 7 H 4.466743 3.259013 2.161579 2.858974 4.186289 8 H 1.089373 2.156062 3.408672 3.887386 3.408415 9 H 2.157499 1.088190 2.163330 3.420850 3.893121 10 C 3.795090 2.523569 1.484704 2.484154 3.774685 11 C 4.295050 3.796017 2.506837 1.498528 2.523359 12 H 3.408860 3.894115 3.421256 2.162182 1.089151 13 H 2.159872 3.410032 3.889926 3.408012 2.157208 14 H 4.840235 4.599814 3.438266 2.186281 2.675582 15 S 4.824728 3.772956 2.660834 3.008959 4.268709 16 O 4.991704 4.247615 2.923059 2.446898 3.604517 17 O 4.552381 3.675333 2.983399 3.400696 4.351091 18 H 4.845400 4.241546 2.927167 2.169843 3.201585 19 H 4.052805 2.664072 2.169368 3.428402 4.594719 6 7 8 9 10 6 C 0.000000 7 H 4.837461 0.000000 8 H 2.159586 5.368848 0.000000 9 H 3.410801 3.496901 2.482394 0.000000 10 C 4.283895 1.103534 4.675153 2.750885 0.000000 11 C 3.801605 2.880887 5.383786 4.667437 2.838203 12 H 2.157141 4.949044 4.306016 4.982201 4.644695 13 H 1.088411 5.909618 2.485566 4.307138 5.371984 14 H 4.057706 3.982933 5.907448 5.552952 3.913714 15 S 5.031179 2.443759 5.744727 4.112302 1.844687 16 O 4.736588 2.868773 6.040010 4.923066 2.666278 17 O 4.846843 3.576834 5.331848 3.948190 2.648143 18 H 4.429339 2.612039 5.920901 5.027885 2.994105 19 H 4.841112 1.766967 4.743030 2.431673 1.102790 11 12 13 14 15 11 C 0.000000 12 H 2.740432 0.000000 13 H 4.677409 2.482847 0.000000 14 H 1.108861 2.445809 4.746079 0.000000 15 S 2.738288 4.900769 6.051560 3.546608 0.000000 16 O 1.438085 3.910029 5.663347 2.004798 1.679300 17 O 3.541840 5.025622 5.776533 4.159217 1.457899 18 H 1.108803 3.395948 5.308213 1.808192 3.223379 19 H 3.934060 5.551158 5.910770 4.997766 2.450020 16 17 18 19 16 O 0.000000 17 O 2.626408 0.000000 18 H 2.046414 4.307574 0.000000 19 H 3.651713 2.939999 4.071311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979640 0.8233322 0.6840727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6621440642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000550 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758758121075E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-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=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638529 0.000191427 0.000763366 2 6 0.000415950 0.000054180 0.000253426 3 6 0.000115242 -0.000249301 -0.000407548 4 6 -0.000072037 -0.000319037 -0.000656133 5 6 0.000112133 -0.000265463 -0.000372951 6 6 0.000425365 0.000094266 0.000412582 7 1 0.000030152 -0.000062145 -0.000017995 8 1 0.000056929 0.000057951 0.000124231 9 1 0.000042997 0.000014988 0.000040539 10 6 0.000137888 -0.000411607 -0.000377373 11 6 0.000003063 -0.000116802 -0.000761374 12 1 -0.000000843 -0.000037032 -0.000053707 13 1 0.000038942 0.000021638 0.000068986 14 1 -0.000045590 -0.000120225 -0.000093333 15 16 -0.000722506 -0.000040817 0.000534642 16 8 -0.000579193 0.000169684 0.001265411 17 8 -0.000701550 0.001024628 -0.000493740 18 1 0.000086990 0.000031183 -0.000170475 19 1 0.000017539 -0.000037519 -0.000058554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265411 RMS 0.000379828 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 = 0.026197078 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 8.76206 # 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 2.723862 -1.110048 -0.056229 2 6 0 1.519379 -1.403450 0.586234 3 6 0 0.521068 -0.423327 0.681165 4 6 0 0.736293 0.852498 0.120322 5 6 0 1.953538 1.142003 -0.507672 6 6 0 2.945062 0.162221 -0.595835 7 1 0 -1.006215 -0.110922 2.177245 8 1 0 3.492314 -1.877279 -0.143029 9 1 0 1.349475 -2.396580 0.997339 10 6 0 -0.808062 -0.715113 1.275068 11 6 0 -0.366651 1.866170 0.165519 12 1 0 2.123412 2.126190 -0.942230 13 1 0 3.886094 0.384800 -1.095384 14 1 0 -0.220374 2.699141 -0.551846 15 16 0 -2.043536 -0.290888 -0.026415 16 8 0 -1.644512 1.328492 -0.215607 17 8 0 -1.707847 -1.109540 -1.185152 18 1 0 -0.500094 2.281003 1.185327 19 1 0 -0.925860 -1.770072 1.574233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422321 1.402241 0.000000 4 C 2.798784 2.433024 1.410177 0.000000 5 C 2.422589 2.804364 2.432193 1.399955 0.000000 6 C 1.399562 2.425116 2.801668 2.422400 1.396734 7 H 4.460957 3.252779 2.160658 2.862769 4.187928 8 H 1.089355 2.156109 3.409043 3.888019 3.408351 9 H 2.157339 1.088201 2.163319 3.420769 3.892496 10 C 3.795104 2.522951 1.484737 2.485131 3.775378 11 C 4.296314 3.797963 2.509130 1.498685 2.522078 12 H 3.408632 3.893510 3.420958 2.162269 1.089184 13 H 2.159906 3.409841 3.890063 3.408508 2.157205 14 H 4.839843 4.599263 3.438002 2.185660 2.674420 15 S 4.837355 3.782526 2.663720 3.009371 4.273335 16 O 5.005455 4.256368 2.926228 2.451051 3.614699 17 O 4.573239 3.693126 2.986986 3.395243 4.351341 18 H 4.840928 4.244100 2.934340 2.168759 3.191219 19 H 4.051483 2.662659 2.169076 3.428482 4.594066 6 7 8 9 10 6 C 0.000000 7 H 4.834994 0.000000 8 H 2.159648 5.361011 0.000000 9 H 3.410508 3.487934 2.482312 0.000000 10 C 4.284382 1.103737 4.674918 2.749442 0.000000 11 C 3.801386 2.892227 5.385185 4.669909 2.844110 12 H 2.156912 4.952813 4.305854 4.981602 4.645745 13 H 1.088407 5.906820 2.485768 4.306971 5.372517 14 H 4.056831 3.995239 5.907182 5.552546 3.916647 15 S 5.041394 2.442241 5.759850 4.122443 1.843969 16 O 4.750679 2.864451 6.055512 4.930656 2.664223 17 O 4.859447 3.577043 5.358835 3.970763 2.649125 18 H 4.419375 2.638440 5.915670 5.033491 3.013239 19 H 4.840144 1.767161 4.741386 2.429500 1.102866 11 12 13 14 15 11 C 0.000000 12 H 2.737724 0.000000 13 H 4.676555 2.482527 0.000000 14 H 1.108986 2.444178 4.744964 0.000000 15 S 2.738920 4.903513 6.062983 3.541225 0.000000 16 O 1.437806 3.919382 5.679099 2.004970 1.678514 17 O 3.532416 5.020708 5.790793 4.137596 1.457926 18 H 1.109010 3.381309 5.294891 1.808550 3.234990 19 H 3.939472 5.550811 5.909757 4.999178 2.449338 16 17 18 19 16 O 0.000000 17 O 2.624505 0.000000 18 H 2.044404 4.309712 0.000000 19 H 3.649807 2.943129 4.091910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041398 0.8201260 0.6818789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5592213165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760780001730E-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=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564724 0.000184231 0.000684124 2 6 0.000377912 0.000062110 0.000246839 3 6 0.000111209 -0.000225487 -0.000350244 4 6 -0.000060946 -0.000284934 -0.000567609 5 6 0.000099915 -0.000239165 -0.000331789 6 6 0.000362945 0.000089126 0.000354341 7 1 0.000025700 -0.000060565 -0.000017587 8 1 0.000047597 0.000055802 0.000110789 9 1 0.000039326 0.000016012 0.000038745 10 6 0.000120474 -0.000386638 -0.000350482 11 6 -0.000004997 -0.000105461 -0.000683934 12 1 -0.000001087 -0.000034303 -0.000047808 13 1 0.000032373 0.000019694 0.000058186 14 1 -0.000045094 -0.000116793 -0.000077339 15 16 -0.000633526 -0.000025460 0.000452432 16 8 -0.000457334 0.000151809 0.001138764 17 8 -0.000670412 0.000910364 -0.000434788 18 1 0.000075796 0.000023608 -0.000165719 19 1 0.000015425 -0.000033949 -0.000056921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138764 RMS 0.000338380 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 = 0.029732498 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.02785 # 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 2.733135 -1.106984 -0.045084 2 6 0 1.525669 -1.402770 0.590527 3 6 0 0.522425 -0.426586 0.675607 4 6 0 0.735419 0.847826 0.111073 5 6 0 1.954605 1.138702 -0.513001 6 6 0 2.951383 0.163408 -0.590247 7 1 0 -1.001575 -0.122010 2.175334 8 1 0 3.506101 -1.870684 -0.122164 9 1 0 1.357729 -2.394696 1.005360 10 6 0 -0.806122 -0.721634 1.269283 11 6 0 -0.365398 1.864116 0.154236 12 1 0 2.122547 2.121348 -0.951857 13 1 0 3.894386 0.388078 -1.085113 14 1 0 -0.223612 2.687160 -0.575572 15 16 0 -2.047474 -0.290862 -0.023459 16 8 0 -1.651396 1.329632 -0.202164 17 8 0 -1.716163 -1.098774 -1.190991 18 1 0 -0.485074 2.292635 1.170309 19 1 0 -0.922666 -1.778208 1.563499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422721 1.402381 0.000000 4 C 2.799382 2.433013 1.410032 0.000000 5 C 2.422428 2.803719 2.431882 1.400176 0.000000 6 C 1.399546 2.424830 2.801841 2.422968 1.396685 7 H 4.455165 3.246370 2.159751 2.866863 4.189933 8 H 1.089337 2.156150 3.409425 3.888621 3.408269 9 H 2.157169 1.088213 2.163314 3.420668 3.891861 10 C 3.795049 2.522281 1.484770 2.486162 3.776109 11 C 4.297449 3.799872 2.511448 1.498835 2.520683 12 H 3.408398 3.892893 3.420671 2.162360 1.089216 13 H 2.159948 3.409652 3.890235 3.409003 2.157197 14 H 4.839349 4.598619 3.437649 2.185034 2.673251 15 S 4.849819 3.792185 2.666738 3.009850 4.277843 16 O 5.018554 4.264753 2.929211 2.455023 3.624406 17 O 4.594499 3.711562 2.991204 3.390408 4.352068 18 H 4.836472 4.246793 2.941759 2.167731 3.180744 19 H 4.050057 2.661197 2.168761 3.428533 4.593355 6 7 8 9 10 6 C 0.000000 7 H 4.832782 0.000000 8 H 2.159710 5.353084 0.000000 9 H 3.410219 3.478543 2.482217 0.000000 10 C 4.284856 1.103938 4.674581 2.747916 0.000000 11 C 3.801012 2.904178 5.386430 4.672372 2.850205 12 H 2.156677 4.957027 4.305686 4.980994 4.646839 13 H 1.088404 5.904332 2.485969 4.306801 5.373027 14 H 4.055876 4.008010 5.906800 5.552049 3.919526 15 S 5.051354 2.440718 5.774753 4.132795 1.843285 16 O 4.764059 2.860424 6.070272 4.937972 2.662205 17 O 4.872369 3.577267 5.386119 3.994019 2.650162 18 H 4.409354 2.665963 5.910431 5.039267 3.032934 19 H 4.839086 1.767360 4.739619 2.427299 1.102948 11 12 13 14 15 11 C 0.000000 12 H 2.734864 0.000000 13 H 4.675514 2.482215 0.000000 14 H 1.109110 2.442580 4.743766 0.000000 15 S 2.739505 4.906093 6.074024 3.535522 0.000000 16 O 1.437527 3.928295 5.694016 2.005214 1.677741 17 O 3.523197 5.016180 5.805187 4.115792 1.457950 18 H 1.109214 3.366395 5.281471 1.808898 3.246634 19 H 3.945009 5.550394 5.908632 5.000382 2.448638 16 17 18 19 16 O 0.000000 17 O 2.622809 0.000000 18 H 2.042392 4.311957 0.000000 19 H 3.647915 2.945927 4.113132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102017 0.8169541 0.6797123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4556637274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762581474243E-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=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494481 0.000174083 0.000606990 2 6 0.000337906 0.000066336 0.000232726 3 6 0.000105245 -0.000202879 -0.000299923 4 6 -0.000051665 -0.000252295 -0.000488209 5 6 0.000090095 -0.000213825 -0.000290703 6 6 0.000308139 0.000083842 0.000304915 7 1 0.000021945 -0.000058279 -0.000017292 8 1 0.000038897 0.000053113 0.000097796 9 1 0.000035236 0.000016465 0.000035929 10 6 0.000104581 -0.000358406 -0.000321185 11 6 -0.000014126 -0.000094137 -0.000613965 12 1 -0.000000986 -0.000031503 -0.000041859 13 1 0.000026712 0.000017878 0.000049235 14 1 -0.000044734 -0.000113876 -0.000062187 15 16 -0.000551682 -0.000015836 0.000383938 16 8 -0.000351885 0.000135627 0.001017469 17 8 -0.000626892 0.000807245 -0.000377568 18 1 0.000065216 0.000016300 -0.000161644 19 1 0.000013517 -0.000029854 -0.000054462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017469 RMS 0.000299766 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 = 0.034069070 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.29364 # 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 2.742272 -1.103765 -0.033967 2 6 0 1.532011 -1.401950 0.595033 3 6 0 0.523828 -0.429831 0.670238 4 6 0 0.734612 0.843165 0.102081 5 6 0 1.955650 1.135437 -0.518230 6 6 0 2.957517 0.164671 -0.584824 7 1 0 -0.997163 -0.133774 2.173439 8 1 0 3.519643 -1.863869 -0.101448 9 1 0 1.366104 -2.392617 1.013710 10 6 0 -0.804225 -0.728417 1.263333 11 6 0 -0.364145 1.861997 0.142783 12 1 0 2.121640 2.116527 -0.961368 13 1 0 3.902320 0.391396 -1.075295 14 1 0 -0.227062 2.674661 -0.599637 15 16 0 -2.051349 -0.290781 -0.020581 16 8 0 -1.657794 1.330683 -0.188673 17 8 0 -1.724848 -1.088056 -1.196777 18 1 0 -0.470181 2.304538 1.154571 19 1 0 -0.919503 -1.786715 1.552129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423135 1.402535 0.000000 4 C 2.799955 2.432979 1.409876 0.000000 5 C 2.422253 2.803062 2.431590 1.400408 0.000000 6 C 1.399537 2.424548 2.802045 2.423530 1.396624 7 H 4.449371 3.239808 2.158860 2.871233 4.192265 8 H 1.089319 2.156186 3.409820 3.889197 3.408169 9 H 2.156989 1.088226 2.163315 3.420546 3.891216 10 C 3.794933 2.521561 1.484803 2.487247 3.776881 11 C 4.298466 3.801747 2.513797 1.498980 2.519181 12 H 3.408158 3.892265 3.420392 2.162457 1.089249 13 H 2.159996 3.409465 3.890437 3.409499 2.157184 14 H 4.838742 4.597861 3.437191 2.184399 2.672091 15 S 4.862090 3.801860 2.669850 3.010391 4.282265 16 O 5.031009 4.272742 2.931998 2.458824 3.633690 17 O 4.616008 3.730448 2.995922 3.386088 4.353207 18 H 4.832081 4.249695 2.949476 2.166765 3.170129 19 H 4.048545 2.659698 2.168426 3.428558 4.592588 6 7 8 9 10 6 C 0.000000 7 H 4.830795 0.000000 8 H 2.159771 5.345079 0.000000 9 H 3.409930 3.468771 2.482112 0.000000 10 C 4.285323 1.104137 4.674153 2.746307 0.000000 11 C 3.800495 2.916741 5.387534 4.674827 2.856492 12 H 2.156437 4.961634 4.305511 4.980376 4.647977 13 H 1.088402 5.902119 2.486169 4.306629 5.373521 14 H 4.054850 4.021233 5.906288 5.551429 3.922335 15 S 5.061081 2.439197 5.789395 4.143242 1.842628 16 O 4.776779 2.856683 6.084293 4.944961 2.660224 17 O 4.885525 3.577504 5.413531 4.017725 2.651232 18 H 4.399277 2.694656 5.905243 5.045300 3.053233 19 H 4.837950 1.767561 4.737751 2.425079 1.103036 11 12 13 14 15 11 C 0.000000 12 H 2.731860 0.000000 13 H 4.674302 2.481910 0.000000 14 H 1.109235 2.441058 4.742504 0.000000 15 S 2.740036 4.908569 6.084731 3.529472 0.000000 16 O 1.437249 3.936843 5.708171 2.005533 1.676986 17 O 3.514078 5.012010 5.819669 4.093651 1.457974 18 H 1.109415 3.351131 5.267938 1.809238 3.258336 19 H 3.950668 5.549912 5.907410 5.001345 2.447920 16 17 18 19 16 O 0.000000 17 O 2.621272 0.000000 18 H 2.040374 4.314247 0.000000 19 H 3.646044 2.948422 4.135009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161684 0.8138285 0.6775765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3522806901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764176441454E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428015 0.000161379 0.000532725 2 6 0.000297025 0.000067515 0.000212982 3 6 0.000097738 -0.000181234 -0.000255887 4 6 -0.000043907 -0.000220886 -0.000417244 5 6 0.000082306 -0.000189463 -0.000250339 6 6 0.000260090 0.000078451 0.000263000 7 1 0.000018765 -0.000055359 -0.000017116 8 1 0.000030871 0.000049919 0.000085364 9 1 0.000030892 0.000016404 0.000032390 10 6 0.000090076 -0.000327627 -0.000290486 11 6 -0.000024104 -0.000082514 -0.000550838 12 1 -0.000000602 -0.000028628 -0.000035977 13 1 0.000021822 0.000016172 0.000041856 14 1 -0.000044627 -0.000111774 -0.000047579 15 16 -0.000476357 -0.000010751 0.000325729 16 8 -0.000260820 0.000121676 0.000904075 17 8 -0.000574260 0.000712984 -0.000322695 18 1 0.000055285 0.000009121 -0.000158638 19 1 0.000011791 -0.000025386 -0.000051324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904075 RMS 0.000263851 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 = 0.039538056 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.55944 # 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 2.751235 -1.100425 -0.022926 2 6 0 1.538342 -1.401016 0.599667 3 6 0 0.525254 -0.433053 0.665033 4 6 0 0.733866 0.838529 0.093330 5 6 0 1.956702 1.132227 -0.523302 6 6 0 2.963488 0.166010 -0.579510 7 1 0 -0.992950 -0.146140 2.171567 8 1 0 3.532878 -1.856891 -0.080971 9 1 0 1.374491 -2.390387 1.022236 10 6 0 -0.802373 -0.735424 1.257249 11 6 0 -0.362911 1.859815 0.131074 12 1 0 2.120755 2.111763 -0.970660 13 1 0 3.909956 0.394762 -1.065804 14 1 0 -0.230768 2.661550 -0.624200 15 16 0 -2.055159 -0.290662 -0.017756 16 8 0 -1.663745 1.331640 -0.175112 17 8 0 -1.733797 -1.077370 -1.202485 18 1 0 -0.455406 2.316816 1.137971 19 1 0 -0.916367 -1.795533 1.540206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396097 0.000000 3 C 2.423564 1.402701 0.000000 4 C 2.800507 2.432925 1.409711 0.000000 5 C 2.422064 2.802393 2.431313 1.400651 0.000000 6 C 1.399533 2.424267 2.802275 2.424089 1.396550 7 H 4.443578 3.233113 2.157988 2.875854 4.194877 8 H 1.089301 2.156215 3.410225 3.889748 3.408052 9 H 2.156801 1.088240 2.163320 3.420405 3.890561 10 C 3.794761 2.520789 1.484838 2.488386 3.777695 11 C 4.299377 3.803599 2.516187 1.499123 2.517578 12 H 3.407911 3.891626 3.420118 2.162559 1.089281 13 H 2.160049 3.409277 3.890666 3.409996 2.157166 14 H 4.838009 4.596961 3.436606 2.183752 2.670962 15 S 4.874133 3.811475 2.673015 3.010992 4.286633 16 O 5.042832 4.280310 2.934570 2.462470 3.642615 17 O 4.637608 3.749586 3.001013 3.382184 4.354698 18 H 4.827812 4.252891 2.957558 2.165866 3.159327 19 H 4.046957 2.658167 2.168075 3.428557 4.591772 6 7 8 9 10 6 C 0.000000 7 H 4.829002 0.000000 8 H 2.159833 5.337013 0.000000 9 H 3.409643 3.458668 2.481998 0.000000 10 C 4.285787 1.104333 4.673642 2.744608 0.000000 11 C 3.799847 2.929917 5.388510 4.677281 2.862981 12 H 2.156189 4.966576 4.305329 4.979749 4.649165 13 H 1.088399 5.900139 2.486369 4.306455 5.374007 14 H 4.053762 4.034893 5.905628 5.550647 3.925050 15 S 5.070595 2.437685 5.803725 4.153665 1.841989 16 O 4.788895 2.853191 6.097580 4.951566 2.658264 17 O 4.898834 3.577746 5.440893 4.041640 2.652314 18 H 4.389139 2.724597 5.900175 5.051701 3.074213 19 H 4.836746 1.767761 4.735795 2.422845 1.103128 11 12 13 14 15 11 C 0.000000 12 H 2.728717 0.000000 13 H 4.672932 2.481610 0.000000 14 H 1.109360 2.439664 4.741196 0.000000 15 S 2.740512 4.911001 6.095147 3.523029 0.000000 16 O 1.436972 3.945115 5.721645 2.005933 1.676254 17 O 3.504963 5.008183 5.834193 4.070999 1.458000 18 H 1.109615 3.335413 5.254265 1.809572 3.270147 19 H 3.956455 5.549371 5.906105 5.002028 2.447188 16 17 18 19 16 O 0.000000 17 O 2.619872 0.000000 18 H 2.038343 4.316540 0.000000 19 H 3.644186 2.950644 4.157607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220553 0.8107620 0.6754751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2498585954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765578621452E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-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=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365688 0.000146668 0.000462073 2 6 0.000256370 0.000066241 0.000189472 3 6 0.000089100 -0.000160551 -0.000217412 4 6 -0.000037488 -0.000190641 -0.000354052 5 6 0.000075980 -0.000166177 -0.000211386 6 6 0.000218013 0.000072994 0.000227359 7 1 0.000016063 -0.000051919 -0.000017031 8 1 0.000023580 0.000046280 0.000073609 9 1 0.000026464 0.000015887 0.000028410 10 6 0.000076871 -0.000295199 -0.000259217 11 6 -0.000034870 -0.000070504 -0.000493887 12 1 -0.000000023 -0.000025690 -0.000030289 13 1 0.000017580 0.000014571 0.000035783 14 1 -0.000044867 -0.000110775 -0.000033151 15 16 -0.000407229 -0.000009045 0.000275540 16 8 -0.000181964 0.000110298 0.000799782 17 8 -0.000515458 0.000626428 -0.000270883 18 1 0.000045970 0.000001851 -0.000157057 19 1 0.000010221 -0.000020717 -0.000047661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799782 RMS 0.000230619 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 = 0.000000057 at pt 50 Maximum DWI gradient std dev = 0.046722758 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.82524 # 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 2.759986 -1.096999 -0.012012 2 6 0 1.544599 -1.399995 0.604343 3 6 0 0.526682 -0.436242 0.659965 4 6 0 0.733174 0.833934 0.084808 5 6 0 1.957790 1.129094 -0.528160 6 6 0 2.969314 0.167425 -0.574249 7 1 0 -0.988911 -0.159023 2.169721 8 1 0 3.545741 -1.849820 -0.060832 9 1 0 1.382784 -2.388053 1.030790 10 6 0 -0.800569 -0.742613 1.251064 11 6 0 -0.361718 1.857575 0.119018 12 1 0 2.119959 2.107096 -0.979622 13 1 0 3.917352 0.398187 -1.056516 14 1 0 -0.234789 2.647711 -0.649448 15 16 0 -2.058899 -0.290525 -0.014963 16 8 0 -1.669287 1.332500 -0.161437 17 8 0 -1.742898 -1.066703 -1.208087 18 1 0 -0.440737 2.329596 1.120337 19 1 0 -0.913255 -1.804597 1.527819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.424005 1.402879 0.000000 4 C 2.801043 2.432852 1.409536 0.000000 5 C 2.421862 2.801711 2.431047 1.400906 0.000000 6 C 1.399534 2.423984 2.802526 2.424647 1.396464 7 H 4.437791 3.226312 2.157136 2.880695 4.197721 8 H 1.089281 2.156239 3.410640 3.890280 3.407919 9 H 2.156605 1.088255 2.163328 3.420245 3.889895 10 C 3.794536 2.519963 1.484876 2.489582 3.778555 11 C 4.300199 3.805437 2.518625 1.499266 2.515878 12 H 3.407657 3.890974 3.419846 2.162667 1.089314 13 H 2.160107 3.409086 3.890916 3.410497 2.157143 14 H 4.837132 4.595883 3.435864 2.183087 2.669890 15 S 4.885905 3.820951 2.676190 3.011649 4.290977 16 O 5.054033 4.287425 2.936908 2.465973 3.651240 17 O 4.659129 3.768770 3.006343 3.378599 4.356481 18 H 4.823732 4.256484 2.966091 2.165038 3.148282 19 H 4.045303 2.656606 2.167714 3.428535 4.590914 6 7 8 9 10 6 C 0.000000 7 H 4.827369 0.000000 8 H 2.159894 5.328905 0.000000 9 H 3.409354 3.448286 2.481877 0.000000 10 C 4.286252 1.104527 4.673049 2.742814 0.000000 11 C 3.799079 2.943709 5.389374 4.679741 2.869685 12 H 2.155935 4.971794 4.305138 4.979111 4.650407 13 H 1.088397 5.898348 2.486568 4.306276 5.374489 14 H 4.052622 4.048972 5.904799 5.549654 3.927639 15 S 5.079906 2.436189 5.817688 4.163942 1.841359 16 O 4.800462 2.849886 6.110139 4.957727 2.656299 17 O 4.912206 3.577984 5.468013 4.065517 2.653384 18 H 4.378932 2.755890 5.895310 5.058603 3.095971 19 H 4.835484 1.767958 4.733761 2.420589 1.103223 11 12 13 14 15 11 C 0.000000 12 H 2.725435 0.000000 13 H 4.671417 2.481311 0.000000 14 H 1.109489 2.438466 4.739867 0.000000 15 S 2.740931 4.913452 6.105304 3.516131 0.000000 16 O 1.436696 3.953203 5.734513 2.006420 1.675548 17 O 3.495749 5.004685 5.848701 4.047634 1.458031 18 H 1.109814 3.319110 5.240416 1.809903 3.282132 19 H 3.962375 5.548783 5.904727 5.002385 2.446445 16 17 18 19 16 O 0.000000 17 O 2.618600 0.000000 18 H 2.036291 4.318799 0.000000 19 H 3.642327 2.952622 4.181013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278740 0.8077683 0.6734127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1492161532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000489 -0.000182 -0.000303 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766801994614E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307911 0.000130524 0.000395865 2 6 0.000217151 0.000063045 0.000163961 3 6 0.000079693 -0.000140845 -0.000183825 4 6 -0.000032360 -0.000161682 -0.000297999 5 6 0.000070598 -0.000144168 -0.000174615 6 6 0.000181184 0.000067620 0.000196818 7 1 0.000013760 -0.000048093 -0.000016996 8 1 0.000017101 0.000042279 0.000062648 9 1 0.000022122 0.000014981 0.000024256 10 6 0.000064922 -0.000262124 -0.000228120 11 6 -0.000046391 -0.000058175 -0.000442421 12 1 0.000000649 -0.000022725 -0.000024925 13 1 0.000013881 0.000013072 0.000030769 14 1 -0.000045533 -0.000111134 -0.000018473 15 16 -0.000344220 -0.000009673 0.000231945 16 8 -0.000113204 0.000101750 0.000704902 17 8 -0.000453244 0.000547174 -0.000222942 18 1 0.000037192 -0.000005797 -0.000157213 19 1 0.000008788 -0.000016029 -0.000043635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704902 RMS 0.000200167 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 = 0.056309052 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.09103 # 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 2.768480 -1.093528 -0.001281 2 6 0 1.550720 -1.398915 0.608982 3 6 0 0.528087 -0.439382 0.655017 4 6 0 0.732528 0.829395 0.076503 5 6 0 1.958941 1.126062 -0.532745 6 6 0 2.975010 0.168916 -0.568991 7 1 0 -0.985026 -0.172333 2.167906 8 1 0 3.558162 -1.842730 -0.041137 9 1 0 1.390877 -2.385665 1.039226 10 6 0 -0.798816 -0.749942 1.244814 11 6 0 -0.360590 1.855276 0.106512 12 1 0 2.119315 2.102570 -0.988140 13 1 0 3.924551 0.401676 -1.047320 14 1 0 -0.239191 2.633002 -0.675579 15 16 0 -2.062561 -0.290387 -0.012186 16 8 0 -1.674453 1.333260 -0.147596 17 8 0 -1.752030 -1.056042 -1.213563 18 1 0 -0.426161 2.343015 1.101469 19 1 0 -0.910164 -1.813841 1.515067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.424458 1.403068 0.000000 4 C 2.801568 2.432763 1.409351 0.000000 5 C 2.421649 2.801016 2.430789 1.401172 0.000000 6 C 1.399540 2.423699 2.802794 2.425205 1.396366 7 H 4.432018 3.219434 2.156307 2.885726 4.200748 8 H 1.089261 2.156258 3.411066 3.890796 3.407772 9 H 2.156400 1.088271 2.163340 3.420069 3.889217 10 C 3.794259 2.519081 1.484917 2.490837 3.779461 11 C 4.300947 3.807275 2.521123 1.499413 2.514086 12 H 3.407396 3.890308 3.419575 2.162780 1.089345 13 H 2.160170 3.408891 3.891182 3.411002 2.157115 14 H 4.836092 4.594587 3.434930 2.182398 2.668905 15 S 4.897358 3.830207 2.679331 3.012358 4.295321 16 O 5.064619 4.294058 2.938984 2.469344 3.659620 17 O 4.680390 3.787795 3.011776 3.375230 4.358486 18 H 4.819919 4.260592 2.975171 2.164292 3.136932 19 H 4.043585 2.655015 2.167346 3.428498 4.590024 6 7 8 9 10 6 C 0.000000 7 H 4.825862 0.000000 8 H 2.159957 5.320775 0.000000 9 H 3.409065 3.437684 2.481750 0.000000 10 C 4.286718 1.104719 4.672377 2.740915 0.000000 11 C 3.798203 2.958118 5.390145 4.682219 2.876618 12 H 2.155671 4.977222 4.304938 4.978462 4.651709 13 H 1.088395 5.896703 2.486766 4.306094 5.374969 14 H 4.051440 4.063444 5.903776 5.548395 3.930063 15 S 5.089019 2.434711 5.831220 4.173955 1.840732 16 O 4.811525 2.846694 6.121969 4.963386 2.654294 17 O 4.925536 3.578208 5.494688 4.089111 2.654418 18 H 4.368651 2.788654 5.890741 5.066154 3.118621 19 H 4.834170 1.768150 4.731653 2.418305 1.103321 11 12 13 14 15 11 C 0.000000 12 H 2.722011 0.000000 13 H 4.669766 2.481012 0.000000 14 H 1.109622 2.437540 4.738539 0.000000 15 S 2.741288 4.915975 6.115224 3.508699 0.000000 16 O 1.436421 3.961190 5.746842 2.007005 1.674871 17 O 3.486327 5.001496 5.863118 4.023326 1.458069 18 H 1.110013 3.302079 5.226355 1.810234 3.294364 19 H 3.968435 5.548159 5.903288 5.002354 2.445697 16 17 18 19 16 O 0.000000 17 O 2.617455 0.000000 18 H 2.034208 4.320983 0.000000 19 H 3.640444 2.954390 4.205327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336319 0.8048628 0.6713956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0512416034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000475 -0.000188 -0.000332 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767861198428E-01 A.U. after 14 cycles NFock= 13 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=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-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 0.000255264 0.000113728 0.000334884 2 6 0.000180385 0.000058486 0.000138167 3 6 0.000069956 -0.000122364 -0.000154521 4 6 -0.000028425 -0.000134101 -0.000248649 5 6 0.000065511 -0.000123649 -0.000140761 6 6 0.000149077 0.000062296 0.000170379 7 1 0.000011796 -0.000044037 -0.000016961 8 1 0.000011515 0.000038025 0.000052604 9 1 0.000018032 0.000013772 0.000020174 10 6 0.000054208 -0.000229439 -0.000197934 11 6 -0.000058622 -0.000045678 -0.000395754 12 1 0.000001313 -0.000019781 -0.000020013 13 1 0.000010643 0.000011670 0.000026593 14 1 -0.000046661 -0.000113057 -0.000003093 15 16 -0.000287362 -0.000011723 0.000193928 16 8 -0.000052632 0.000096157 0.000619271 17 8 -0.000390322 0.000475347 -0.000179557 18 1 0.000028848 -0.000014153 -0.000159345 19 1 0.000007475 -0.000011499 -0.000039412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619271 RMS 0.000172697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069306154 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.35683 # 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 2.776671 -1.090055 0.009211 2 6 0 1.556642 -1.397804 0.613507 3 6 0 0.529445 -0.442461 0.650174 4 6 0 0.731920 0.824932 0.068415 5 6 0 1.960171 1.123154 -0.536997 6 6 0 2.980579 0.170479 -0.563695 7 1 0 -0.981282 -0.185970 2.166126 8 1 0 3.570068 -1.835702 -0.021998 9 1 0 1.398674 -2.383270 1.047414 10 6 0 -0.797120 -0.757365 1.238540 11 6 0 -0.359557 1.852916 0.093459 12 1 0 2.118874 2.098231 -0.996105 13 1 0 3.931583 0.405233 -1.038122 14 1 0 -0.244053 2.617265 -0.702780 15 16 0 -2.066134 -0.290266 -0.009412 16 8 0 -1.679269 1.333920 -0.133534 17 8 0 -1.761065 -1.045374 -1.218895 18 1 0 -0.411681 2.357205 1.081156 19 1 0 -0.907097 -1.823198 1.502057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395834 0.000000 3 C 2.424920 1.403267 0.000000 4 C 2.802086 2.432663 1.409158 0.000000 5 C 2.421427 2.800308 2.430536 1.401450 0.000000 6 C 1.399552 2.423409 2.803075 2.425766 1.396258 7 H 4.426270 3.212511 2.155503 2.890913 4.203907 8 H 1.089239 2.156271 3.411499 3.891302 3.407612 9 H 2.156188 1.088289 2.163354 3.419878 3.888528 10 C 3.793931 2.518139 1.484962 2.492152 3.780415 11 C 4.301639 3.809127 2.523690 1.499567 2.512203 12 H 3.407129 3.889629 3.419303 2.162899 1.089377 13 H 2.160235 3.408690 3.891462 3.411512 2.157082 14 H 4.834865 4.593026 3.433759 2.181678 2.668043 15 S 4.908439 3.839164 2.682396 3.013110 4.299679 16 O 5.074587 4.300176 2.940773 2.472587 3.667797 17 O 4.701200 3.806453 3.017177 3.371970 4.360630 18 H 4.816456 4.265335 2.984894 2.163637 3.125217 19 H 4.041810 2.653392 2.166978 3.428454 4.589113 6 7 8 9 10 6 C 0.000000 7 H 4.824451 0.000000 8 H 2.160021 5.312654 0.000000 9 H 3.408773 3.426928 2.481618 0.000000 10 C 4.287185 1.104909 4.671627 2.738906 0.000000 11 C 3.797230 2.973138 5.390843 4.684728 2.883789 12 H 2.155399 4.982795 4.304727 4.977802 4.653072 13 H 1.088393 5.895166 2.486964 4.305908 5.375450 14 H 4.050229 4.078266 5.902533 5.546808 3.932268 15 S 5.097925 2.433258 5.844254 4.183592 1.840099 16 O 4.822118 2.843535 6.133065 4.968488 2.652216 17 O 4.938701 3.578408 5.520703 4.112185 2.655395 18 H 4.358295 2.823003 5.886573 5.074507 3.142273 19 H 4.832815 1.768334 4.729472 2.415980 1.103420 11 12 13 14 15 11 C 0.000000 12 H 2.718445 0.000000 13 H 4.667992 2.480711 0.000000 14 H 1.109759 2.436977 4.737244 0.000000 15 S 2.741572 4.918615 6.124915 3.500639 0.000000 16 O 1.436149 3.969142 5.758681 2.007700 1.674232 17 O 3.476576 4.998581 5.877345 3.997827 1.458117 18 H 1.110211 3.284172 5.212051 1.810568 3.306910 19 H 3.974640 5.547514 5.901800 5.001864 2.444951 16 17 18 19 16 O 0.000000 17 O 2.616436 0.000000 18 H 2.032084 4.323033 0.000000 19 H 3.638517 2.955985 4.230646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393318 0.8020622 0.6694327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9569145909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768771819769E-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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208289 0.000097051 0.000279945 2 6 0.000147090 0.000053092 0.000113629 3 6 0.000060286 -0.000105296 -0.000129047 4 6 -0.000025675 -0.000108095 -0.000205657 5 6 0.000060309 -0.000104920 -0.000110575 6 6 0.000121284 0.000057115 0.000147238 7 1 0.000010123 -0.000039915 -0.000016886 8 1 0.000006898 0.000033647 0.000043601 9 1 0.000014335 0.000012364 0.000016373 10 6 0.000044741 -0.000198198 -0.000169398 11 6 -0.000071394 -0.000033226 -0.000353247 12 1 0.000001873 -0.000016930 -0.000015670 13 1 0.000007803 0.000010356 0.000023073 14 1 -0.000048247 -0.000116665 0.000013397 15 16 -0.000236856 -0.000014358 0.000160829 16 8 0.000001329 0.000093553 0.000542509 17 8 -0.000329307 0.000411260 -0.000141352 18 1 0.000020838 -0.000023531 -0.000163596 19 1 0.000006281 -0.000007303 -0.000035165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542509 RMS 0.000148499 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 = 0.086957947 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 10.62262 # 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 2.784513 -1.086623 0.019407 2 6 0 1.562314 -1.396688 0.617861 3 6 0 0.530736 -0.445462 0.645437 4 6 0 0.731340 0.820563 0.060547 5 6 0 1.961491 1.120394 -0.540868 6 6 0 2.986015 0.172107 -0.558334 7 1 0 -0.977672 -0.199834 2.164392 8 1 0 3.581393 -1.828815 -0.003527 9 1 0 1.406090 -2.380914 1.055248 10 6 0 -0.795488 -0.764838 1.232287 11 6 0 -0.358651 1.850485 0.079776 12 1 0 2.118670 2.094121 -1.003423 13 1 0 3.938460 0.408853 -1.028862 14 1 0 -0.249455 2.600337 -0.731200 15 16 0 -2.069605 -0.290178 -0.006631 16 8 0 -1.683753 1.334480 -0.119203 17 8 0 -1.769871 -1.034681 -1.224069 18 1 0 -0.397315 2.372269 1.059191 19 1 0 -0.904059 -1.832599 1.488902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.425389 1.403475 0.000000 4 C 2.802601 2.432554 1.408956 0.000000 5 C 2.421197 2.799588 2.430284 1.401739 0.000000 6 C 1.399567 2.423113 2.803364 2.426329 1.396139 7 H 4.420564 3.205580 2.154728 2.896220 4.207150 8 H 1.089217 2.156279 3.411939 3.891801 3.407441 9 H 2.155970 1.088308 2.163369 3.419675 3.887829 10 C 3.793551 2.517138 1.485014 2.493526 3.781416 11 C 4.302293 3.811007 2.526332 1.499730 2.510237 12 H 3.406855 3.888939 3.419028 2.163023 1.089407 13 H 2.160303 3.408481 3.891749 3.412029 2.157043 14 H 4.833430 4.591152 3.432305 2.180921 2.667347 15 S 4.919092 3.847751 2.685346 3.013893 4.304052 16 O 5.083931 4.305751 2.942249 2.475700 3.675790 17 O 4.721371 3.824553 3.022420 3.368713 4.362817 18 H 4.813430 4.270826 2.995343 2.163086 3.113093 19 H 4.039983 2.651740 2.166615 3.428410 4.588192 6 7 8 9 10 6 C 0.000000 7 H 4.823110 0.000000 8 H 2.160087 5.304575 0.000000 9 H 3.408478 3.416084 2.481483 0.000000 10 C 4.287651 1.105097 4.670800 2.736785 0.000000 11 C 3.796173 2.988749 5.391488 4.687280 2.891197 12 H 2.155118 4.988449 4.304507 4.977132 4.654500 13 H 1.088392 5.893702 2.487161 4.305718 5.375929 14 H 4.049006 4.093374 5.901042 5.544825 3.934188 15 S 5.106602 2.431835 5.856722 4.192758 1.839455 16 O 4.832254 2.840330 6.143417 4.972989 2.650033 17 O 4.951565 3.578577 5.545845 4.134532 2.656298 18 H 4.347876 2.859021 5.882907 5.083801 3.167009 19 H 4.831428 1.768510 4.727223 2.413606 1.103518 11 12 13 14 15 11 C 0.000000 12 H 2.714738 0.000000 13 H 4.666106 2.480406 0.000000 14 H 1.109902 2.436878 4.736015 0.000000 15 S 2.741764 4.921395 6.134366 3.491851 0.000000 16 O 1.435878 3.977099 5.770055 2.008518 1.673640 17 O 3.466372 4.995882 5.891260 3.970887 1.458177 18 H 1.110409 3.265260 5.197491 1.810904 3.319813 19 H 3.980982 5.546865 5.900274 5.000828 2.444213 16 17 18 19 16 O 0.000000 17 O 2.615544 0.000000 18 H 2.029911 4.324869 0.000000 19 H 3.636525 2.957450 4.257036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449717 0.7993837 0.6675353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8672854195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000441 -0.000199 -0.000398 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769550523332E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167529 0.000081293 0.000231787 2 6 0.000118064 0.000047384 0.000091594 3 6 0.000051046 -0.000089864 -0.000107090 4 6 -0.000024039 -0.000083935 -0.000168817 5 6 0.000054715 -0.000088233 -0.000084644 6 6 0.000097535 0.000052102 0.000126832 7 1 0.000008703 -0.000035892 -0.000016735 8 1 0.000003286 0.000029311 0.000035750 9 1 0.000011148 0.000010868 0.000013028 10 6 0.000036562 -0.000169403 -0.000143255 11 6 -0.000084449 -0.000021029 -0.000314520 12 1 0.000002264 -0.000014261 -0.000011976 13 1 0.000005349 0.000009134 0.000020068 14 1 -0.000050220 -0.000121896 0.000031260 15 16 -0.000193036 -0.000016935 0.000132317 16 8 0.000049910 0.000093889 0.000474214 17 8 -0.000272645 0.000355236 -0.000108828 18 1 0.000013076 -0.000034175 -0.000169905 19 1 0.000005203 -0.000003595 -0.000031080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474214 RMS 0.000127926 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 = 0.110594941 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 10.88841 # 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 2.791968 -1.083269 0.029257 2 6 0 1.567692 -1.395588 0.622002 3 6 0 0.531943 -0.448373 0.640811 4 6 0 0.730775 0.816304 0.052912 5 6 0 1.962894 1.117799 -0.544325 6 6 0 2.991302 0.173792 -0.552901 7 1 0 -0.974194 -0.213828 2.162713 8 1 0 3.592082 -1.822140 0.014183 9 1 0 1.413070 -2.378632 1.062655 10 6 0 -0.793929 -0.772317 1.226100 11 6 0 -0.357911 1.847963 0.065409 12 1 0 2.118715 2.090275 -1.010032 13 1 0 3.945173 0.412528 -1.019515 14 1 0 -0.255477 2.582071 -0.760912 15 16 0 -2.072961 -0.290136 -0.003841 16 8 0 -1.687906 1.334943 -0.104575 17 8 0 -1.778326 -1.023941 -1.229083 18 1 0 -0.383108 2.388254 1.035405 19 1 0 -0.901061 -1.841983 1.475709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395615 0.000000 3 C 2.425862 1.403690 0.000000 4 C 2.803115 2.432439 1.408747 0.000000 5 C 2.420962 2.798860 2.430034 1.402037 0.000000 6 C 1.399587 2.422812 2.803656 2.426894 1.396011 7 H 4.414922 3.198677 2.153983 2.901612 4.210436 8 H 1.089193 2.156281 3.412382 3.892296 3.407261 9 H 2.155745 1.088328 2.163385 3.419462 3.887122 10 C 3.793122 2.516079 1.485071 2.494957 3.782461 11 C 4.302925 3.812921 2.529049 1.499905 2.508197 12 H 3.406578 3.888239 3.418752 2.163153 1.089437 13 H 2.160373 3.408265 3.892040 3.412549 2.156999 14 H 4.831770 4.588917 3.430517 2.180123 2.666865 15 S 4.929268 3.855912 2.688147 3.014692 4.308425 16 O 5.092635 4.310758 2.943390 2.478670 3.683595 17 O 4.740730 3.841936 3.027396 3.365354 4.364936 18 H 4.810915 4.277146 3.006572 2.162649 3.100536 19 H 4.038110 2.650062 2.166265 3.428371 4.587274 6 7 8 9 10 6 C 0.000000 7 H 4.821822 0.000000 8 H 2.160155 5.296577 0.000000 9 H 3.408182 3.405221 2.481345 0.000000 10 C 4.288116 1.105283 4.669900 2.734557 0.000000 11 C 3.795048 3.004908 5.392099 4.689881 2.898825 12 H 2.154828 4.994125 4.304279 4.976454 4.655987 13 H 1.088390 5.892289 2.487357 4.305525 5.376405 14 H 4.047795 4.108672 5.899284 5.542383 3.935742 15 S 5.115022 2.430445 5.868567 4.201385 1.838797 16 O 4.841927 2.837018 6.153012 4.976858 2.647723 17 O 4.963984 3.578714 5.569930 4.155990 2.657118 18 H 4.337418 2.896729 5.879834 5.094134 3.192860 19 H 4.830021 1.768675 4.724912 2.411184 1.103615 11 12 13 14 15 11 C 0.000000 12 H 2.710898 0.000000 13 H 4.664126 2.480096 0.000000 14 H 1.110051 2.437357 4.734897 0.000000 15 S 2.741835 4.924320 6.143555 3.482237 0.000000 16 O 1.435608 3.985065 5.780964 2.009467 1.673110 17 O 3.455593 4.993321 5.904727 3.942281 1.458252 18 H 1.110603 3.245260 5.182683 1.811244 3.333078 19 H 3.987438 5.546225 5.898724 4.999150 2.443490 16 17 18 19 16 O 0.000000 17 O 2.614772 0.000000 18 H 2.027687 4.326386 0.000000 19 H 3.634458 2.958832 4.284513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505456 0.7968431 0.6657158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7833895476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770214955272E-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=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133383 0.000067205 0.000190928 2 6 0.000093785 0.000041838 0.000072950 3 6 0.000042575 -0.000076308 -0.000088454 4 6 -0.000023400 -0.000061901 -0.000138016 5 6 0.000048693 -0.000073779 -0.000063296 6 6 0.000077682 0.000047302 0.000108911 7 1 0.000007501 -0.000032129 -0.000016493 8 1 0.000000662 0.000025204 0.000029129 9 1 0.000008535 0.000009400 0.000010245 10 6 0.000029679 -0.000143910 -0.000120231 11 6 -0.000097324 -0.000009352 -0.000279487 12 1 0.000002454 -0.000011864 -0.000008966 13 1 0.000003286 0.000008010 0.000017483 14 1 -0.000052427 -0.000128456 0.000050482 15 16 -0.000156022 -0.000019069 0.000107981 16 8 0.000093726 0.000096773 0.000414034 17 8 -0.000222569 0.000307674 -0.000081900 18 1 0.000005522 -0.000046157 -0.000177942 19 1 0.000004258 -0.000000481 -0.000027358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414034 RMS 0.000111304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.141147439 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.15419 # 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 2.799011 -1.080019 0.038727 2 6 0 1.572757 -1.394518 0.625917 3 6 0 0.533053 -0.451187 0.636313 4 6 0 0.730216 0.812166 0.045525 5 6 0 1.964363 1.115380 -0.547356 6 6 0 2.996417 0.175524 -0.547409 7 1 0 -0.970853 -0.227873 2.161100 8 1 0 3.602110 -1.815724 0.031067 9 1 0 1.419589 -2.376445 1.069610 10 6 0 -0.792449 -0.779769 1.220016 11 6 0 -0.357373 1.845323 0.050350 12 1 0 2.118992 2.086713 -1.015906 13 1 0 3.951698 0.416241 -1.010099 14 1 0 -0.262183 2.562355 -0.791882 15 16 0 -2.076190 -0.290146 -0.001040 16 8 0 -1.691718 1.335316 -0.089649 17 8 0 -1.786337 -1.013133 -1.233940 18 1 0 -0.369127 2.405126 1.009696 19 1 0 -0.898115 -1.851301 1.462565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395493 0.000000 3 C 2.426335 1.403910 0.000000 4 C 2.803626 2.432321 1.408533 0.000000 5 C 2.420725 2.798127 2.429784 1.402342 0.000000 6 C 1.399611 2.422506 2.803948 2.427457 1.395875 7 H 4.409365 3.191833 2.153272 2.907057 4.213734 8 H 1.089169 2.156278 3.412827 3.892787 3.407075 9 H 2.155516 1.088350 2.163403 3.419244 3.886413 10 C 3.792648 2.514969 1.485137 2.496437 3.783544 11 C 4.303547 3.814872 2.531832 1.500096 2.506098 12 H 3.406298 3.887535 3.418474 2.163285 1.089466 13 H 2.160443 3.408043 3.892331 3.413070 2.156949 14 H 4.829876 4.586283 3.428349 2.179281 2.666652 15 S 4.938933 3.863615 2.690781 3.015489 4.312775 16 O 5.100683 4.315185 2.944184 2.481476 3.691178 17 O 4.759156 3.858501 3.032029 3.361813 4.366888 18 H 4.808962 4.284331 3.018587 2.162337 3.087560 19 H 4.036203 2.648365 2.165930 3.428341 4.586366 6 7 8 9 10 6 C 0.000000 7 H 4.820579 0.000000 8 H 2.160224 5.288696 0.000000 9 H 3.407886 3.394397 2.481204 0.000000 10 C 4.288576 1.105467 4.668934 2.732235 0.000000 11 C 3.793870 3.021551 5.392693 4.692528 2.906634 12 H 2.154532 4.999782 4.304046 4.975774 4.657527 13 H 1.088388 5.890917 2.487551 4.305330 5.376875 14 H 4.046628 4.124038 5.897251 5.539427 3.936840 15 S 5.123154 2.429094 5.879754 4.209443 1.838124 16 O 4.851110 2.833563 6.161837 4.980089 2.645277 17 O 4.975838 3.578819 5.592830 4.176473 2.657851 18 H 4.326960 2.936067 5.877415 5.105538 3.219782 19 H 4.828602 1.768830 4.722550 2.408722 1.103709 11 12 13 14 15 11 C 0.000000 12 H 2.706945 0.000000 13 H 4.662073 2.479783 0.000000 14 H 1.110203 2.438527 4.733943 0.000000 15 S 2.741751 4.927368 6.152448 3.471716 0.000000 16 O 1.435334 3.993001 5.791379 2.010554 1.672661 17 O 3.444141 4.990809 5.917623 3.911850 1.458344 18 H 1.110794 3.224156 5.167665 1.811585 3.346661 19 H 3.993968 5.545602 5.897160 4.996728 2.442786 16 17 18 19 16 O 0.000000 17 O 2.614109 0.000000 18 H 2.025414 4.327456 0.000000 19 H 3.632313 2.960169 4.313014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560469 0.7944517 0.6639862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7061050566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770783394902E-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=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105871 0.000055285 0.000157643 2 6 0.000074527 0.000036781 0.000058078 3 6 0.000035140 -0.000064735 -0.000073117 4 6 -0.000023690 -0.000042348 -0.000113049 5 6 0.000042636 -0.000061704 -0.000046558 6 6 0.000061598 0.000043001 0.000093473 7 1 0.000006527 -0.000028784 -0.000016213 8 1 -0.000001063 0.000021500 0.000023756 9 1 0.000006506 0.000008071 0.000008051 10 6 0.000024104 -0.000122423 -0.000100834 11 6 -0.000109349 0.000001417 -0.000248366 12 1 0.000002452 -0.000009804 -0.000006631 13 1 0.000001625 0.000007002 0.000015279 14 1 -0.000054625 -0.000135763 0.000070650 15 16 -0.000125993 -0.000020352 0.000087843 16 8 0.000132769 0.000101570 0.000361659 17 8 -0.000180699 0.000268534 -0.000060513 18 1 -0.000001789 -0.000059254 -0.000187059 19 1 0.000003455 0.000002006 -0.000024092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361659 RMS 0.000098791 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 = 0.178375614 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.41996 # 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 2.805644 -1.076882 0.047808 2 6 0 1.577511 -1.393483 0.629616 3 6 0 0.534067 -0.453903 0.631957 4 6 0 0.729656 0.808152 0.038395 5 6 0 1.965873 1.113141 -0.549973 6 6 0 3.001342 0.177294 -0.541881 7 1 0 -0.967650 -0.241918 2.159559 8 1 0 3.611486 -1.809583 0.047115 9 1 0 1.425664 -2.374360 1.076133 10 6 0 -0.791052 -0.787172 1.214059 11 6 0 -0.357067 1.842525 0.034636 12 1 0 2.119462 2.083439 -1.021069 13 1 0 3.958010 0.419980 -1.000656 14 1 0 -0.269610 2.541134 -0.823961 15 16 0 -2.079289 -0.290205 0.001768 16 8 0 -1.695165 1.335606 -0.074461 17 8 0 -1.793862 -1.002237 -1.238647 18 1 0 -0.355460 2.422757 0.982051 19 1 0 -0.895233 -1.860521 1.449522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395366 0.000000 3 C 2.426807 1.404133 0.000000 4 C 2.804134 2.432201 1.408316 0.000000 5 C 2.420487 2.797395 2.429538 1.402651 0.000000 6 C 1.399638 2.422197 2.804238 2.428016 1.395733 7 H 4.403908 3.185071 2.152594 2.912531 4.217026 8 H 1.089144 2.156270 3.413271 3.893272 3.406886 9 H 2.155283 1.088373 2.163422 3.419023 3.885706 10 C 3.792136 2.513818 1.485211 2.497959 3.784658 11 C 4.304166 3.816850 2.534659 1.500303 2.503961 12 H 3.406020 3.886832 3.418198 2.163419 1.089495 13 H 2.160514 3.407816 3.892619 3.413587 2.156895 14 H 4.827753 4.583225 3.425761 2.178397 2.666762 15 S 4.948085 3.870866 2.693244 3.016272 4.317074 16 O 5.108065 4.319035 2.944630 2.484089 3.698487 17 O 4.776609 3.874227 3.036294 3.358048 4.368604 18 H 4.807583 4.292351 3.031336 2.162154 3.074212 19 H 4.034275 2.646664 2.165614 3.428317 4.585474 6 7 8 9 10 6 C 0.000000 7 H 4.819380 0.000000 8 H 2.160295 5.280955 0.000000 9 H 3.407590 3.383648 2.481062 0.000000 10 C 4.289030 1.105649 4.667915 2.729840 0.000000 11 C 3.792661 3.038588 5.393280 4.695208 2.914565 12 H 2.154234 5.005391 4.303810 4.975097 4.659109 13 H 1.088387 5.889584 2.487741 4.305133 5.377339 14 H 4.045545 4.139328 5.894949 5.535919 3.937391 15 S 5.130976 2.427784 5.890288 4.216949 1.837438 16 O 4.859768 2.829966 6.169890 4.982699 2.642705 17 O 4.987059 3.578899 5.614516 4.195984 2.658504 18 H 4.316549 2.976877 5.875668 5.117968 3.247647 19 H 4.827180 1.768975 4.720154 2.406244 1.103800 11 12 13 14 15 11 C 0.000000 12 H 2.702914 0.000000 13 H 4.659973 2.479470 0.000000 14 H 1.110356 2.440492 4.733211 0.000000 15 S 2.741472 4.930505 6.161022 3.460237 0.000000 16 O 1.435053 4.000837 5.801258 2.011779 1.672310 17 O 3.431953 4.988270 5.929872 3.879533 1.458453 18 H 1.110976 3.202009 5.152501 1.811923 3.360462 19 H 4.000510 5.545000 5.895594 4.993465 2.442105 16 17 18 19 16 O 0.000000 17 O 2.613537 0.000000 18 H 2.023098 4.327942 0.000000 19 H 3.630102 2.961493 4.342391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614725 0.7922122 0.6623536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6359420706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771274182617E-01 A.U. after 15 cycles NFock= 14 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=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 0.000084818 0.000045912 0.000131655 2 6 0.000059903 0.000032500 0.000046893 3 6 0.000028960 -0.000055385 -0.000060955 4 6 -0.000024543 -0.000025495 -0.000093771 5 6 0.000036833 -0.000051897 -0.000033945 6 6 0.000049191 0.000039241 0.000080753 7 1 0.000005766 -0.000025982 -0.000015948 8 1 -0.000002054 0.000018347 0.000019584 9 1 0.000005018 0.000006946 0.000006413 10 6 0.000019769 -0.000105262 -0.000085374 11 6 -0.000119869 0.000010911 -0.000221767 12 1 0.000002311 -0.000008119 -0.000004889 13 1 0.000000381 0.000006144 0.000013454 14 1 -0.000056529 -0.000142984 0.000090914 15 16 -0.000102718 -0.000020832 0.000071852 16 8 0.000166655 0.000107360 0.000316868 17 8 -0.000147936 0.000237651 -0.000044020 18 1 -0.000008765 -0.000072957 -0.000196295 19 1 0.000002811 0.000003900 -0.000021422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316868 RMS 0.000090209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220205858 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.68574 # 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 2.811894 -1.073847 0.056519 2 6 0 1.581984 -1.392482 0.633125 3 6 0 0.534994 -0.456531 0.627747 4 6 0 0.729094 0.804259 0.031527 5 6 0 1.967402 1.111079 -0.552207 6 6 0 3.006073 0.179102 -0.536339 7 1 0 -0.964577 -0.255953 2.158087 8 1 0 3.620266 -1.803698 0.062369 9 1 0 1.431346 -2.372372 1.082269 10 6 0 -0.789736 -0.794520 1.208225 11 6 0 -0.357010 1.839528 0.018346 12 1 0 2.120079 2.080447 -1.025571 13 1 0 3.964096 0.423744 -0.991228 14 1 0 -0.277764 2.518416 -0.856901 15 16 0 -2.082266 -0.290302 0.004584 16 8 0 -1.698213 1.335824 -0.059083 17 8 0 -1.800935 -0.991243 -1.243210 18 1 0 -0.342199 2.440940 0.952547 19 1 0 -0.892420 -1.869638 1.436581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395236 0.000000 3 C 2.427273 1.404357 0.000000 4 C 2.804632 2.432080 1.408100 0.000000 5 C 2.420251 2.796672 2.429297 1.402958 0.000000 6 C 1.399667 2.421890 2.804524 2.428564 1.395589 7 H 4.398553 3.178392 2.151949 2.918017 4.220304 8 H 1.089119 2.156259 3.413709 3.893746 3.406697 9 H 2.155050 1.088396 2.163442 3.418801 3.885009 10 C 3.791595 2.512639 1.485296 2.499512 3.785795 11 C 4.304784 3.818840 2.537504 1.500526 2.501811 12 H 3.405746 3.886137 3.417925 2.163551 1.089522 13 H 2.160584 3.407588 3.892904 3.414096 2.156838 14 H 4.825420 4.579734 3.422728 2.177476 2.667247 15 S 4.956758 3.877705 2.695555 3.017041 4.321308 16 O 5.114777 4.322325 2.944739 2.486481 3.705458 17 O 4.793153 3.889186 3.040224 3.354076 4.370081 18 H 4.806756 4.301120 3.044717 2.162099 3.060568 19 H 4.032344 2.644975 2.165317 3.428295 4.584598 6 7 8 9 10 6 C 0.000000 7 H 4.818222 0.000000 8 H 2.160366 5.273360 0.000000 9 H 3.407297 3.372990 2.480918 0.000000 10 C 4.289477 1.105830 4.666856 2.727396 0.000000 11 C 3.791439 3.055923 5.393862 4.697898 2.922545 12 H 2.153938 5.010942 4.303575 4.974429 4.660720 13 H 1.088385 5.888292 2.487927 4.304936 5.377795 14 H 4.044593 4.154393 5.892398 5.531839 3.937309 15 S 5.138495 2.426517 5.900218 4.223966 1.836742 16 O 4.867862 2.826273 6.177181 4.984731 2.640032 17 O 4.997670 3.578962 5.635072 4.214618 2.659090 18 H 4.306230 3.018925 5.874563 5.131302 3.276257 19 H 4.825764 1.769112 4.717748 2.403782 1.103888 11 12 13 14 15 11 C 0.000000 12 H 2.698847 0.000000 13 H 4.657857 2.479162 0.000000 14 H 1.110507 2.443341 4.732765 0.000000 15 S 2.740962 4.933698 6.169278 3.447794 0.000000 16 O 1.434760 4.008480 5.810552 2.013134 1.672076 17 O 3.419021 4.985680 5.941487 3.845386 1.458580 18 H 1.111147 3.178950 5.137267 1.812252 3.374337 19 H 4.006989 5.544413 5.894031 4.989276 2.441445 16 17 18 19 16 O 0.000000 17 O 2.613035 0.000000 18 H 2.020754 4.327718 0.000000 19 H 3.627851 2.962812 4.372426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668280 0.7901169 0.6608172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5728831683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000346 -0.000228 -0.000541 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771705037551E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-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 0.000069541 0.000039037 0.000112390 2 6 0.000049415 0.000029080 0.000038878 3 6 0.000024074 -0.000048218 -0.000051832 4 6 -0.000025666 -0.000011552 -0.000079762 5 6 0.000031768 -0.000044170 -0.000024720 6 6 0.000040207 0.000036284 0.000070949 7 1 0.000005216 -0.000023806 -0.000015787 8 1 -0.000002504 0.000015817 0.000016499 9 1 0.000003990 0.000006048 0.000005243 10 6 0.000016557 -0.000092444 -0.000073832 11 6 -0.000128321 0.000018741 -0.000200393 12 1 0.000002100 -0.000006794 -0.000003629 13 1 -0.000000472 0.000005467 0.000012027 14 1 -0.000057878 -0.000149263 0.000110208 15 16 -0.000085673 -0.000020622 0.000060013 16 8 0.000194855 0.000113145 0.000279446 17 8 -0.000124278 0.000214491 -0.000031657 18 1 -0.000015260 -0.000086550 -0.000204637 19 1 0.000002330 0.000005308 -0.000019402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279446 RMS 0.000084964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262702462 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.95152 # 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 2.817815 -1.070890 0.064901 2 6 0 1.586220 -1.391509 0.636471 3 6 0 0.535853 -0.459089 0.623671 4 6 0 0.728540 0.800474 0.024909 5 6 0 1.968939 1.109191 -0.554091 6 6 0 3.010625 0.180961 -0.530789 7 1 0 -0.961610 -0.270001 2.156668 8 1 0 3.628533 -1.798021 0.076916 9 1 0 1.436705 -2.370470 1.088065 10 6 0 -0.788490 -0.801823 1.202491 11 6 0 -0.357206 1.836286 0.001579 12 1 0 2.120803 2.077728 -1.029476 13 1 0 3.969966 0.427550 -0.981829 14 1 0 -0.286615 2.494263 -0.890403 15 16 0 -2.085144 -0.290419 0.007415 16 8 0 -1.700823 1.335982 -0.043618 17 8 0 -1.807659 -0.980160 -1.247628 18 1 0 -0.329432 2.459419 0.921324 19 1 0 -0.889679 -1.878664 1.423697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427731 1.404579 0.000000 4 C 2.805116 2.431957 1.407885 0.000000 5 C 2.420020 2.795964 2.429066 1.403260 0.000000 6 C 1.399698 2.421588 2.804806 2.429097 1.395444 7 H 4.393287 3.171785 2.151332 2.923511 4.223565 8 H 1.089095 2.156245 3.414140 3.894206 3.406509 9 H 2.154818 1.088419 2.163463 3.418579 3.884327 10 C 3.791035 2.511446 1.485390 2.501086 3.786948 11 C 4.305396 3.820818 2.540333 1.500764 2.499677 12 H 3.405478 3.885455 3.417660 2.163678 1.089549 13 H 2.160652 3.407361 3.893185 3.414592 2.156780 14 H 4.822905 4.575815 3.419234 2.176524 2.668156 15 S 4.965022 3.884202 2.697748 3.017808 4.325481 16 O 5.120830 4.325087 2.944532 2.488627 3.712030 17 O 4.808948 3.903518 3.043900 3.349972 4.371393 18 H 4.806424 4.310512 3.058595 2.162167 3.046716 19 H 4.030427 2.643317 2.165036 3.428268 4.583735 6 7 8 9 10 6 C 0.000000 7 H 4.817099 0.000000 8 H 2.160436 5.265893 0.000000 9 H 3.407010 3.362409 2.480772 0.000000 10 C 4.289919 1.106010 4.665772 2.724929 0.000000 11 C 3.790224 3.073459 5.394439 4.700570 2.930497 12 H 2.153647 5.016434 4.303345 4.973775 4.662347 13 H 1.088383 5.887035 2.488108 4.304740 5.378244 14 H 4.043820 4.169102 5.889634 5.527187 3.936530 15 S 5.145748 2.425290 5.909636 4.230583 1.836042 16 O 4.875362 2.822565 6.183731 4.986238 2.637299 17 O 5.007787 3.579016 5.654688 4.232531 2.659622 18 H 4.296043 3.061937 5.874037 5.145374 3.305373 19 H 4.824360 1.769242 4.715354 2.401371 1.103974 11 12 13 14 15 11 C 0.000000 12 H 2.694791 0.000000 13 H 4.655753 2.478863 0.000000 14 H 1.110653 2.447142 4.732667 0.000000 15 S 2.740197 4.936928 6.177251 3.434420 0.000000 16 O 1.434452 4.015835 5.819221 2.014608 1.671971 17 O 3.405393 4.983080 5.952583 3.809567 1.458723 18 H 1.111305 3.155148 5.122041 1.812568 3.388122 19 H 4.013327 5.543834 5.892480 4.984098 2.440801 16 17 18 19 16 O 0.000000 17 O 2.612579 0.000000 18 H 2.018400 4.326687 0.000000 19 H 3.625592 2.964115 4.402865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721297 0.7881479 0.6593673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5163552634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000321 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772092405589E-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=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059101 0.000034388 0.000098978 2 6 0.000042403 0.000026490 0.000033347 3 6 0.000020400 -0.000043064 -0.000045484 4 6 -0.000026769 -0.000000542 -0.000070436 5 6 0.000027757 -0.000038228 -0.000018017 6 6 0.000034253 0.000034323 0.000064112 7 1 0.000004863 -0.000022291 -0.000015814 8 1 -0.000002594 0.000013897 0.000014344 9 1 0.000003330 0.000005357 0.000004437 10 6 0.000014297 -0.000083684 -0.000065909 11 6 -0.000134431 0.000024597 -0.000184767 12 1 0.000001880 -0.000005776 -0.000002729 13 1 -0.000000999 0.000004986 0.000011017 14 1 -0.000058515 -0.000153974 0.000127559 15 16 -0.000074062 -0.000019884 0.000052237 16 8 0.000217135 0.000118099 0.000249112 17 8 -0.000108915 0.000198278 -0.000022646 18 1 -0.000021135 -0.000099336 -0.000211316 19 1 0.000002002 0.000006365 -0.000018025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249112 RMS 0.000082196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301206767 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 12.21731 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001395 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 2.556758 -1.162759 -0.211528 2 6 0 1.470263 -1.393616 0.560523 3 6 0 0.531348 -0.326113 0.904071 4 6 0 0.805853 1.011780 0.374762 5 6 0 1.979833 1.183317 -0.479210 6 6 0 2.820205 0.158699 -0.748121 7 1 0 -1.205113 0.140721 2.102476 8 1 0 3.261165 -1.957321 -0.457942 9 1 0 1.256817 -2.385505 0.958007 10 6 0 -0.625236 -0.611054 1.579988 11 6 0 -0.071039 2.039996 0.556556 12 1 0 2.153713 2.181418 -0.882457 13 1 0 3.702841 0.286832 -1.371049 14 1 0 0.006323 2.972395 0.011065 15 16 0 -2.028571 -0.271063 -0.276251 16 8 0 -1.741594 1.136376 -0.436654 17 8 0 -1.777307 -1.375351 -1.139960 18 1 0 -0.847722 2.051007 1.313410 19 1 0 -0.860166 -1.616797 1.904126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352711 0.000000 3 C 2.459028 1.462583 0.000000 4 C 2.852722 2.502374 1.464746 0.000000 5 C 2.430755 2.825118 2.507979 1.461822 0.000000 6 C 1.450375 2.438150 2.864201 2.458909 1.352177 7 H 4.604926 3.448108 2.160881 2.790649 4.230366 8 H 1.090063 2.135969 3.459453 3.941765 3.392030 9 H 2.133721 1.089678 2.184104 3.476362 3.914695 10 C 3.693100 2.458216 1.369577 2.476727 3.774447 11 C 4.213420 3.763684 2.466194 1.363530 2.452098 12 H 3.434546 3.915374 3.480152 2.182975 1.090434 13 H 2.181584 3.396951 3.950979 3.459183 2.137245 14 H 4.863514 4.637573 3.457350 2.148380 2.708489 15 S 4.671675 3.768574 2.819464 3.178594 4.268925 16 O 4.879809 4.208474 3.017066 2.676454 3.721967 17 O 4.437488 3.665882 3.257124 3.829555 4.593417 18 H 4.923841 4.219635 2.778506 2.166878 3.458531 19 H 4.044442 2.699256 2.145294 3.467563 4.646131 6 7 8 9 10 6 C 0.000000 7 H 4.932486 0.000000 8 H 2.180868 5.559241 0.000000 9 H 3.439190 3.708467 2.491117 0.000000 10 C 4.228910 1.083706 4.590174 2.660387 0.000000 11 C 3.687920 2.698748 5.302012 4.637825 2.895275 12 H 2.133928 4.935178 4.305324 5.004849 4.645868 13 H 1.087889 6.014544 2.462735 4.306846 5.314797 14 H 4.051073 3.722896 5.925881 5.582789 3.962511 15 S 4.890602 2.550684 5.554977 4.097319 2.351715 16 O 4.675776 2.779626 5.882092 4.831066 2.892510 17 O 4.862506 3.624814 5.117620 3.824629 3.051153 18 H 4.613505 2.097510 6.007273 4.923214 2.684611 19 H 4.871544 1.802000 4.762425 2.442881 1.082487 11 12 13 14 15 11 C 0.000000 12 H 2.653352 0.000000 13 H 4.586002 2.495591 0.000000 14 H 1.083011 2.456687 4.773545 0.000000 15 S 3.141098 4.886066 5.861647 3.839709 0.000000 16 O 2.143304 4.057619 5.588979 2.574225 1.445327 17 O 4.177812 5.307526 5.731341 4.838294 1.424281 18 H 1.084521 3.721216 5.570122 1.809544 3.051792 19 H 3.976281 5.592401 5.930566 5.039363 2.816064 16 17 18 19 16 O 0.000000 17 O 2.608579 0.000000 18 H 2.167552 4.315447 0.000000 19 H 3.719695 3.188402 3.715090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487050 0.8073764 0.6867809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6974795798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= -0.012938 0.005896 0.008290 Rot= 0.999984 -0.005553 0.000729 -0.000336 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553474498798E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-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=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048959 -0.000013909 -0.000110275 2 6 -0.000060931 -0.000032545 0.000014125 3 6 0.000346969 0.000119505 0.000079095 4 6 0.000467726 -0.000008918 0.000176147 5 6 0.000114089 0.000091537 0.000047027 6 6 0.000066070 -0.000146275 -0.000079104 7 1 0.000071572 -0.000054871 -0.000006143 8 1 -0.000004503 -0.000005108 -0.000012891 9 1 -0.000002140 -0.000008239 -0.000010691 10 6 0.000618315 0.000090042 0.001212449 11 6 0.000862205 0.000838445 0.000962205 12 1 0.000019975 -0.000001075 -0.000010548 13 1 -0.000004069 -0.000016180 -0.000018460 14 1 0.000216492 0.000094576 0.000215430 15 16 -0.001136191 -0.000575434 -0.001530333 16 8 -0.001657370 -0.000078039 -0.000833455 17 8 -0.000205166 -0.000366600 -0.000119524 18 1 0.000149781 0.000059007 -0.000108337 19 1 0.000088218 0.000014082 0.000133282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657370 RMS 0.000467853 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 = 0.000003371 at pt 16 Maximum DWI gradient std dev = 0.076148362 at pt 19 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 0.26574 # 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 2.556408 -1.164003 -0.212198 2 6 0 1.470908 -1.394384 0.559781 3 6 0 0.532354 -0.325800 0.907233 4 6 0 0.808483 1.015302 0.377382 5 6 0 1.982890 1.183664 -0.479343 6 6 0 2.820644 0.158440 -0.749277 7 1 0 -1.204574 0.143201 2.101627 8 1 0 3.260490 -1.958392 -0.459887 9 1 0 1.256535 -2.386333 0.956784 10 6 0 -0.613928 -0.609837 1.593901 11 6 0 -0.055221 2.048458 0.568136 12 1 0 2.157008 2.181562 -0.883104 13 1 0 3.702569 0.284620 -1.373722 14 1 0 0.031359 2.986415 0.034062 15 16 0 -2.033693 -0.272302 -0.283514 16 8 0 -1.757699 1.132527 -0.443978 17 8 0 -1.779246 -1.378747 -1.141150 18 1 0 -0.847799 2.052545 1.307732 19 1 0 -0.850291 -1.614569 1.919410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351789 0.000000 3 C 2.460184 1.464063 0.000000 4 C 2.855209 2.505726 1.468177 0.000000 5 C 2.431426 2.826347 2.511002 1.463405 0.000000 6 C 1.451596 2.438581 2.866144 2.460155 1.351214 7 H 4.605165 3.449589 2.159504 2.790337 4.231300 8 H 1.090016 2.135516 3.460795 3.944137 3.391925 9 H 2.133138 1.089739 2.184649 3.479595 3.915984 10 C 3.690544 2.455903 1.366072 2.478760 3.776037 11 C 4.213008 3.765940 2.469278 1.360067 2.449281 12 H 3.435468 3.916636 3.483055 2.183462 1.090477 13 H 2.182049 3.396734 3.952927 3.460635 2.136701 14 H 4.864410 4.641129 3.461819 2.146410 2.705914 15 S 4.676456 3.775241 2.829370 3.189463 4.276813 16 O 4.892779 4.220985 3.032627 2.696973 3.741105 17 O 4.439252 3.668366 3.263137 3.838457 4.599739 18 H 4.923920 4.221037 2.778803 2.164415 3.458524 19 H 4.043804 2.699081 2.144093 3.470678 4.648767 6 7 8 9 10 6 C 0.000000 7 H 4.932571 0.000000 8 H 2.181327 5.560111 0.000000 9 H 3.439905 3.710292 2.491169 0.000000 10 C 4.228122 1.083382 4.587783 2.657158 0.000000 11 C 3.684880 2.702335 5.301473 4.641026 2.903598 12 H 2.133388 4.935967 4.305346 5.006167 4.648177 13 H 1.087955 6.014824 2.462038 4.306778 5.314037 14 H 4.048601 3.726422 5.926414 5.587387 3.972723 15 S 4.895616 2.559097 5.558991 4.102812 2.377887 16 O 4.690764 2.786542 5.893746 4.840466 2.914960 17 O 4.865746 3.627971 5.118500 3.825248 3.070780 18 H 4.612634 2.098369 6.007506 4.924939 2.687912 19 H 4.872495 1.802353 4.762120 2.441512 1.082270 11 12 13 14 15 11 C 0.000000 12 H 2.649108 0.000000 13 H 4.582895 2.495567 0.000000 14 H 1.082818 2.450993 4.770674 0.000000 15 S 3.166321 4.893152 5.865443 3.870986 0.000000 16 O 2.182140 4.076547 5.603383 2.620334 1.440648 17 O 4.199959 5.313801 5.733339 4.869708 1.422850 18 H 1.084066 3.720924 5.569704 1.807558 3.056685 19 H 3.984451 5.595404 5.931288 5.049841 2.838132 16 17 18 19 16 O 0.000000 17 O 2.606340 0.000000 18 H 2.177806 4.317219 0.000000 19 H 3.735709 3.207116 3.717779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395736 0.8037563 0.6844656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3049690305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000392 0.000184 0.000270 Rot= 1.000000 -0.000031 -0.000032 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585154057308E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010456 -0.000095334 -0.000142049 2 6 0.000000421 -0.000062105 -0.000034357 3 6 0.000346921 0.000140027 0.000271074 4 6 0.000533474 0.000216011 0.000315614 5 6 0.000306780 0.000087461 0.000049233 6 6 0.000084321 -0.000131554 -0.000138156 7 1 0.000063478 -0.000022916 0.000004160 8 1 -0.000008893 -0.000010999 -0.000022801 9 1 -0.000003643 -0.000008986 -0.000014432 10 6 0.001195173 0.000186624 0.001783093 11 6 0.001666959 0.001156335 0.001449402 12 1 0.000035935 0.000000261 -0.000007822 13 1 -0.000005663 -0.000024908 -0.000028805 14 1 0.000288569 0.000114481 0.000299084 15 16 -0.001770811 -0.000644212 -0.002445107 16 8 -0.002652160 -0.000391595 -0.001229365 17 8 -0.000329766 -0.000593244 -0.000201809 18 1 0.000112457 0.000059410 -0.000098625 19 1 0.000125992 0.000025241 0.000191668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652160 RMS 0.000733754 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 = 0.000001793 at pt 14 Maximum DWI gradient std dev = 0.039887249 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53146 # 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 2.556071 -1.165246 -0.213078 2 6 0 1.471546 -1.394987 0.559116 3 6 0 0.533781 -0.325205 0.910372 4 6 0 0.811544 1.018638 0.380156 5 6 0 1.986149 1.184033 -0.479173 6 6 0 2.821187 0.158002 -0.750480 7 1 0 -1.202976 0.145883 2.101905 8 1 0 3.259528 -1.959678 -0.462203 9 1 0 1.256132 -2.387007 0.955521 10 6 0 -0.602759 -0.608172 1.607723 11 6 0 -0.039899 2.056598 0.579627 12 1 0 2.160661 2.181715 -0.883394 13 1 0 3.702242 0.282292 -1.376637 14 1 0 0.056634 3.000095 0.057523 15 16 0 -2.039021 -0.273740 -0.290950 16 8 0 -1.773915 1.129133 -0.451102 17 8 0 -1.781257 -1.382435 -1.142452 18 1 0 -0.846680 2.054801 1.303184 19 1 0 -0.839638 -1.611804 1.935588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351022 0.000000 3 C 2.461192 1.465338 0.000000 4 C 2.857385 2.508628 1.471120 0.000000 5 C 2.432021 2.827402 2.513565 1.464752 0.000000 6 C 1.452609 2.438924 2.867777 2.461239 1.350420 7 H 4.605284 3.450731 2.158240 2.790056 4.232049 8 H 1.089971 2.135146 3.461959 3.946208 3.391857 9 H 2.132643 1.089791 2.185144 3.482402 3.917091 10 C 3.688340 2.453853 1.363118 2.480662 3.777509 11 C 4.212804 3.768066 2.472142 1.357242 2.446896 12 H 3.436251 3.917717 3.485539 2.183901 1.090513 13 H 2.182417 3.396529 3.954568 3.461887 2.136246 14 H 4.865231 4.644385 3.465926 2.144797 2.703545 15 S 4.681422 3.782047 2.839917 3.200991 4.285151 16 O 4.906079 4.233762 3.048635 2.718051 3.760570 17 O 4.441095 3.670997 3.269743 3.847870 4.606522 18 H 4.924070 4.222422 2.779281 2.162249 3.458317 19 H 4.043145 2.698751 2.143055 3.473471 4.651113 6 7 8 9 10 6 C 0.000000 7 H 4.932559 0.000000 8 H 2.181700 5.560753 0.000000 9 H 3.440481 3.711730 2.491215 0.000000 10 C 4.227476 1.083086 4.585676 2.654260 0.000000 11 C 3.682345 2.705718 5.301141 4.643988 2.911149 12 H 2.132926 4.936666 4.305350 5.007295 4.650335 13 H 1.088016 6.014983 2.461425 4.306690 5.313413 14 H 4.046370 3.729965 5.926887 5.591607 3.982149 15 S 4.900937 2.569204 5.562943 4.108238 2.404090 16 O 4.706133 2.794745 5.905627 4.850053 2.937447 17 O 4.869197 3.632632 5.119127 3.825753 3.090599 18 H 4.611792 2.099731 6.007793 4.926697 2.691406 19 H 4.873276 1.802537 4.761679 2.440025 1.082075 11 12 13 14 15 11 C 0.000000 12 H 2.645477 0.000000 13 H 4.580256 2.495509 0.000000 14 H 1.082634 2.445812 4.767989 0.000000 15 S 3.191374 4.900772 5.869411 3.902717 0.000000 16 O 2.220226 4.095814 5.618011 2.666479 1.436657 17 O 4.221946 5.320620 5.735410 4.901465 1.421514 18 H 1.083713 3.720394 5.569193 1.805887 3.063502 19 H 3.991916 5.598146 5.931873 5.059649 2.861190 16 17 18 19 16 O 0.000000 17 O 2.604994 0.000000 18 H 2.189554 4.320783 0.000000 19 H 3.752587 3.227009 3.720750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304462 0.8000329 0.6820740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9051157530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627737885929E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008366 -0.000141159 -0.000188040 2 6 0.000033085 -0.000057310 -0.000051353 3 6 0.000400140 0.000183256 0.000372788 4 6 0.000631975 0.000321254 0.000415448 5 6 0.000443396 0.000090231 0.000093505 6 6 0.000110171 -0.000149312 -0.000177549 7 1 0.000070856 -0.000003456 0.000018845 8 1 -0.000014677 -0.000016816 -0.000032509 9 1 -0.000006021 -0.000007858 -0.000017195 10 6 0.001492172 0.000303025 0.002085532 11 6 0.002031128 0.001286593 0.001704974 12 1 0.000049186 0.000001000 -0.000002125 13 1 -0.000006925 -0.000031086 -0.000037506 14 1 0.000333056 0.000126424 0.000346624 15 16 -0.002189802 -0.000767839 -0.003005433 16 8 -0.003222008 -0.000469722 -0.001406610 17 8 -0.000410936 -0.000772408 -0.000267357 18 1 0.000110470 0.000065096 -0.000081856 19 1 0.000153100 0.000040087 0.000229817 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222008 RMS 0.000887540 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022598892 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.79721 # 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 2.555721 -1.166521 -0.214213 2 6 0 1.472188 -1.395412 0.558523 3 6 0 0.535652 -0.324302 0.913524 4 6 0 0.815094 1.021837 0.383128 5 6 0 1.989716 1.184434 -0.478633 6 6 0 2.821865 0.157379 -0.751739 7 1 0 -1.200324 0.148987 2.103198 8 1 0 3.258205 -1.961234 -0.464989 9 1 0 1.255591 -2.387502 0.954232 10 6 0 -0.591737 -0.605934 1.621371 11 6 0 -0.025109 2.064335 0.590980 12 1 0 2.164839 2.181914 -0.883164 13 1 0 3.701889 0.279821 -1.379801 14 1 0 0.081807 3.013232 0.081154 15 16 0 -2.044561 -0.275386 -0.298578 16 8 0 -1.790307 1.126160 -0.457932 17 8 0 -1.783358 -1.386435 -1.143877 18 1 0 -0.844345 2.057607 1.299901 19 1 0 -0.828408 -1.608356 1.952472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350391 0.000000 3 C 2.462072 1.466425 0.000000 4 C 2.859284 2.511101 1.473600 0.000000 5 C 2.432544 2.828274 2.515688 1.465881 0.000000 6 C 1.453436 2.439175 2.869127 2.462182 1.349779 7 H 4.605304 3.451595 2.157068 2.789699 4.232536 8 H 1.089928 2.134851 3.462967 3.948013 3.391826 9 H 2.132228 1.089836 2.185581 3.484794 3.918006 10 C 3.686477 2.452082 1.360651 2.482349 3.778801 11 C 4.212772 3.769987 2.474687 1.354971 2.444957 12 H 3.436903 3.918608 3.487615 2.184282 1.090541 13 H 2.182705 3.396333 3.955928 3.462960 2.135876 14 H 4.865986 4.647277 3.469575 2.143491 2.701477 15 S 4.686558 3.789011 2.851155 3.213276 4.294053 16 O 4.919730 4.246808 3.065097 2.739778 3.780529 17 O 4.442999 3.673803 3.277016 3.857910 4.613892 18 H 4.924224 4.223660 2.779779 2.160331 3.457964 19 H 4.042533 2.698366 2.142164 3.475896 4.653146 6 7 8 9 10 6 C 0.000000 7 H 4.932418 0.000000 8 H 2.182003 5.561214 0.000000 9 H 3.440926 3.712872 2.491256 0.000000 10 C 4.226935 1.082794 4.583861 2.651731 0.000000 11 C 3.680304 2.708596 5.300984 4.646612 2.917724 12 H 2.132534 4.937152 4.305345 5.008226 4.652258 13 H 1.088070 6.014989 2.460908 4.306588 5.312892 14 H 4.044444 3.733152 5.927317 5.595352 3.990526 15 S 4.906603 2.580961 5.566786 4.113584 2.430260 16 O 4.721969 2.803985 5.917730 4.859786 2.959767 17 O 4.872906 3.638811 5.119437 3.826148 3.110585 18 H 4.610986 2.101152 6.008064 4.928308 2.694737 19 H 4.873917 1.802579 4.761202 2.438566 1.081892 11 12 13 14 15 11 C 0.000000 12 H 2.642498 0.000000 13 H 4.578098 2.495422 0.000000 14 H 1.082478 2.441315 4.765597 0.000000 15 S 3.216178 4.909085 5.873584 3.934546 0.000000 16 O 2.257502 4.115656 5.632970 2.712281 1.433307 17 O 4.243700 5.328165 5.737596 4.933215 1.420277 18 H 1.083403 3.719733 5.568624 1.804528 3.072217 19 H 3.998451 5.600581 5.932356 5.068471 2.884971 16 17 18 19 16 O 0.000000 17 O 2.604554 0.000000 18 H 2.202820 4.326110 0.000000 19 H 3.769996 3.247853 3.723625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213848 0.7962002 0.6795995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4991407589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675844217409E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-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 -0.000025966 -0.000170696 -0.000232688 2 6 0.000053981 -0.000038152 -0.000055250 3 6 0.000451300 0.000226301 0.000434130 4 6 0.000711435 0.000375625 0.000482791 5 6 0.000546817 0.000091586 0.000148770 6 6 0.000133875 -0.000166569 -0.000200391 7 1 0.000078476 0.000013671 0.000033494 8 1 -0.000020913 -0.000021741 -0.000041132 9 1 -0.000008242 -0.000005457 -0.000018210 10 6 0.001622015 0.000414641 0.002182870 11 6 0.002163469 0.001291440 0.001794513 12 1 0.000060262 0.000002045 0.000005952 13 1 -0.000007404 -0.000034824 -0.000042903 14 1 0.000345278 0.000122639 0.000362575 15 16 -0.002422007 -0.000856601 -0.003292584 16 8 -0.003500415 -0.000481593 -0.001437240 17 8 -0.000459172 -0.000884392 -0.000313694 18 1 0.000110166 0.000068546 -0.000058673 19 1 0.000167046 0.000053531 0.000247669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500415 RMS 0.000959213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015882088 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.06297 # 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 2.555320 -1.167844 -0.215615 2 6 0 1.472839 -1.395668 0.558001 3 6 0 0.537946 -0.323098 0.916740 4 6 0 0.819131 1.024949 0.386313 5 6 0 1.993634 1.184879 -0.477719 6 6 0 2.822685 0.156594 -0.753046 7 1 0 -1.196734 0.152595 2.105349 8 1 0 3.256478 -1.963070 -0.468287 9 1 0 1.254922 -2.387814 0.952950 10 6 0 -0.580869 -0.603117 1.634768 11 6 0 -0.010791 2.071660 0.602166 12 1 0 2.169618 2.182195 -0.882337 13 1 0 3.701554 0.277212 -1.383159 14 1 0 0.106513 3.025652 0.104577 15 16 0 -2.050295 -0.277222 -0.306361 16 8 0 -1.806899 1.123482 -0.464451 17 8 0 -1.785551 -1.390683 -1.145431 18 1 0 -0.840915 2.060805 1.297838 19 1 0 -0.816837 -1.604225 1.969757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462848 1.467353 0.000000 4 C 2.860946 2.513205 1.475686 0.000000 5 C 2.433001 2.828986 2.517446 1.466828 0.000000 6 C 1.454116 2.439353 2.870247 2.463008 1.349259 7 H 4.605251 3.452249 2.155966 2.789228 4.232764 8 H 1.089886 2.134615 3.463845 3.949591 3.391821 9 H 2.131878 1.089875 2.185959 3.486824 3.918755 10 C 3.684903 2.450568 1.358573 2.483795 3.779893 11 C 4.212847 3.771667 2.476880 1.353132 2.443410 12 H 3.437447 3.919333 3.489344 2.184606 1.090562 13 H 2.182934 3.396145 3.957060 3.463886 2.135573 14 H 4.866681 4.649786 3.472732 2.142431 2.699766 15 S 4.691815 3.796118 2.863052 3.226306 4.303540 16 O 4.933665 4.260071 3.081977 2.762162 3.801051 17 O 4.444927 3.676793 3.284954 3.868577 4.621860 18 H 4.924340 4.224692 2.780196 2.158617 3.457530 19 H 4.041995 2.697994 2.141395 3.477966 4.654888 6 7 8 9 10 6 C 0.000000 7 H 4.932156 0.000000 8 H 2.182256 5.561541 0.000000 9 H 3.441266 3.713801 2.491294 0.000000 10 C 4.226463 1.082514 4.582308 2.649556 0.000000 11 C 3.678677 2.710872 5.300940 4.648869 2.923300 12 H 2.132199 4.937394 4.305337 5.008984 4.653918 13 H 1.088119 6.014852 2.460478 4.306481 5.312439 14 H 4.042845 3.735773 5.927715 5.598588 3.997742 15 S 4.912602 2.594157 5.570471 4.118849 2.456298 16 O 4.738270 2.814035 5.929975 4.869597 2.981781 17 O 4.876871 3.646365 5.119395 3.826480 3.130659 18 H 4.610218 2.102367 6.008278 4.929675 2.697708 19 H 4.874450 1.802533 4.760749 2.437231 1.081719 11 12 13 14 15 11 C 0.000000 12 H 2.640104 0.000000 13 H 4.576360 2.495318 0.000000 14 H 1.082338 2.437584 4.763570 0.000000 15 S 3.240716 4.918144 5.877981 3.966064 0.000000 16 O 2.294061 4.136204 5.648296 2.757388 1.430457 17 O 4.265171 5.336482 5.739923 4.964518 1.419128 18 H 1.083135 3.719033 5.568032 1.803447 3.082600 19 H 4.004016 5.602707 5.932767 5.076144 2.909135 16 17 18 19 16 O 0.000000 17 O 2.604845 0.000000 18 H 2.217512 4.332975 0.000000 19 H 3.787609 3.269312 3.726192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124574 0.7922693 0.6770491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0895974230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725852987290E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044123 -0.000188832 -0.000272783 2 6 0.000066244 -0.000014065 -0.000051215 3 6 0.000495420 0.000264256 0.000468961 4 6 0.000771830 0.000397567 0.000525128 5 6 0.000623739 0.000093095 0.000204591 6 6 0.000154536 -0.000179732 -0.000210002 7 1 0.000084651 0.000028032 0.000045438 8 1 -0.000027103 -0.000025607 -0.000048518 9 1 -0.000010052 -0.000002621 -0.000017913 10 6 0.001639567 0.000510136 0.002146269 11 6 0.002151430 0.001223730 0.001776143 12 1 0.000069484 0.000003358 0.000015003 13 1 -0.000007027 -0.000036705 -0.000045335 14 1 0.000335525 0.000111345 0.000355051 15 16 -0.002518308 -0.000914485 -0.003379698 16 8 -0.003583378 -0.000465404 -0.001380158 17 8 -0.000483134 -0.000937803 -0.000345830 18 1 0.000110645 0.000069297 -0.000034815 19 1 0.000170054 0.000064437 0.000249685 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583378 RMS 0.000975507 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= -0.0002775127 Current lowest Hessian eigenvalue = 0.0000114191 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012448595 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.32874 # 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 2.554836 -1.169230 -0.217296 2 6 0 1.473502 -1.395764 0.557547 3 6 0 0.540651 -0.321602 0.920060 4 6 0 0.823658 1.028015 0.389721 5 6 0 1.997944 1.185377 -0.476426 6 6 0 2.823655 0.155667 -0.754389 7 1 0 -1.192306 0.156762 2.108217 8 1 0 3.254307 -1.965193 -0.472142 9 1 0 1.254133 -2.387944 0.951699 10 6 0 -0.570168 -0.599725 1.647849 11 6 0 0.003101 2.078578 0.613145 12 1 0 2.175071 2.182588 -0.880846 13 1 0 3.701280 0.274471 -1.386654 14 1 0 0.130470 3.037254 0.127456 15 16 0 -2.056207 -0.279240 -0.314252 16 8 0 -1.823712 1.120999 -0.470656 17 8 0 -1.787836 -1.395117 -1.147125 18 1 0 -0.836490 2.064274 1.296936 19 1 0 -0.805147 -1.599435 1.987160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349437 0.000000 3 C 2.463533 1.468146 0.000000 4 C 2.862400 2.514989 1.477436 0.000000 5 C 2.433403 2.829563 2.518901 1.467625 0.000000 6 C 1.454677 2.439473 2.871180 2.463730 1.348838 7 H 4.605142 3.452745 2.154922 2.788623 4.232744 8 H 1.089846 2.134426 3.464614 3.950969 3.391836 9 H 2.131582 1.089908 2.186282 3.488539 3.919365 10 C 3.683578 2.449290 1.356815 2.484990 3.780785 11 C 4.212984 3.773092 2.478713 1.351634 2.442206 12 H 3.437906 3.919920 3.490781 2.184878 1.090577 13 H 2.183118 3.395967 3.958005 3.464685 2.135326 14 H 4.867331 4.651921 3.475397 2.141573 2.698441 15 S 4.697147 3.803354 2.875585 3.240079 4.313646 16 O 4.947830 4.273514 3.099258 2.785222 3.822203 17 O 4.446843 3.679978 3.293561 3.879867 4.630435 18 H 4.924382 4.225473 2.780460 2.157073 3.457064 19 H 4.041557 2.697687 2.140732 3.479700 4.656367 6 7 8 9 10 6 C 0.000000 7 H 4.931780 0.000000 8 H 2.182469 5.561772 0.000000 9 H 3.441525 3.714583 2.491332 0.000000 10 C 4.226038 1.082251 4.580990 2.647721 0.000000 11 C 3.677398 2.712492 5.300969 4.650755 2.927893 12 H 2.131915 4.937377 4.305331 5.009601 4.655308 13 H 1.088163 6.014579 2.460124 4.306376 5.312032 14 H 4.041589 3.737697 5.928099 5.601319 4.003761 15 S 4.918934 2.608597 5.573950 4.124029 2.482109 16 O 4.755039 2.824714 5.942294 4.879437 3.003386 17 O 4.881089 3.655167 5.118965 3.826793 3.150754 18 H 4.609488 2.103184 6.008399 4.930734 2.700177 19 H 4.874903 1.802436 4.760369 2.436095 1.081558 11 12 13 14 15 11 C 0.000000 12 H 2.638234 0.000000 13 H 4.574989 2.495208 0.000000 14 H 1.082209 2.434650 4.761952 0.000000 15 S 3.264984 4.928015 5.882626 3.996973 0.000000 16 O 2.329985 4.157583 5.664027 2.801536 1.428000 17 O 4.286324 5.345607 5.742412 4.995035 1.418056 18 H 1.082908 3.718364 5.567442 1.802605 3.094462 19 H 4.008611 5.604538 5.933129 5.082594 2.933353 16 17 18 19 16 O 0.000000 17 O 2.605713 0.000000 18 H 2.233553 4.341185 0.000000 19 H 3.805140 3.291074 3.728291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037142 0.7882493 0.6744263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6782966146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775411251107E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-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=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063096 -0.000198912 -0.000305939 2 6 0.000072503 0.000009432 -0.000043197 3 6 0.000528807 0.000293947 0.000486315 4 6 0.000812823 0.000400368 0.000548034 5 6 0.000679300 0.000094825 0.000254732 6 6 0.000171505 -0.000186928 -0.000209014 7 1 0.000088387 0.000039644 0.000053849 8 1 -0.000032898 -0.000028334 -0.000054539 9 1 -0.000011393 0.000000165 -0.000016763 10 6 0.001585607 0.000583195 0.002026396 11 6 0.002055944 0.001119392 0.001688876 12 1 0.000076960 0.000004766 0.000023996 13 1 -0.000005914 -0.000037175 -0.000045284 14 1 0.000312245 0.000097245 0.000331666 15 16 -0.002518794 -0.000945666 -0.003322612 16 8 -0.003537734 -0.000442688 -0.001275235 17 8 -0.000488932 -0.000943068 -0.000368200 18 1 0.000110025 0.000067631 -0.000013113 19 1 0.000164655 0.000072159 0.000240033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537734 RMS 0.000955463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010552293 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.59451 # 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 2.554239 -1.170686 -0.219264 2 6 0 1.474176 -1.395712 0.557162 3 6 0 0.543756 -0.319822 0.923518 4 6 0 0.828678 1.031070 0.393358 5 6 0 2.002684 1.185941 -0.474750 6 6 0 2.824785 0.154618 -0.755751 7 1 0 -1.187135 0.161513 2.111680 8 1 0 3.251654 -1.967603 -0.476590 9 1 0 1.253228 -2.387898 0.950495 10 6 0 -0.559652 -0.595781 1.660555 11 6 0 0.016615 2.085116 0.623869 12 1 0 2.181262 2.183118 -0.878641 13 1 0 3.701110 0.271604 -1.390222 14 1 0 0.153487 3.048006 0.149506 15 16 0 -2.062288 -0.281438 -0.322199 16 8 0 -1.840764 1.118623 -0.476550 17 8 0 -1.790211 -1.399671 -1.148982 18 1 0 -0.831166 2.067933 1.297104 19 1 0 -0.793540 -1.594028 2.004413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464135 1.468822 0.000000 4 C 2.863668 2.516500 1.478905 0.000000 5 C 2.433758 2.830035 2.520109 1.468294 0.000000 6 C 1.455144 2.439551 2.871956 2.464358 1.348495 7 H 4.604990 3.453122 2.153926 2.787877 4.232496 8 H 1.089808 2.134275 3.465284 3.952171 3.391868 9 H 2.131331 1.089937 2.186554 3.489984 3.919865 10 C 3.682466 2.448229 1.355318 2.485939 3.781485 11 C 4.213153 3.774268 2.480201 1.350406 2.441301 12 H 3.438298 3.920399 3.491979 2.185104 1.090587 13 H 2.183267 3.395803 3.958795 3.465373 2.135123 14 H 4.867952 4.653712 3.477596 2.140882 2.697500 15 S 4.702518 3.810703 2.888727 3.254594 4.324404 16 O 4.962175 4.287105 3.116930 2.808973 3.844038 17 O 4.448713 3.683363 3.302836 3.891772 4.639615 18 H 4.924327 4.225986 2.780531 2.155673 3.456600 19 H 4.041235 2.697480 2.140162 3.481125 4.657612 6 7 8 9 10 6 C 0.000000 7 H 4.931299 0.000000 8 H 2.182652 5.561935 0.000000 9 H 3.441723 3.715268 2.491371 0.000000 10 C 4.225642 1.082009 4.579884 2.646206 0.000000 11 C 3.676410 2.713456 5.301039 4.652285 2.931555 12 H 2.131675 4.937105 4.305330 5.010108 4.656438 13 H 1.088202 6.014181 2.459833 4.306279 5.311656 14 H 4.040670 3.738881 5.928487 5.603576 4.008618 15 S 4.925606 2.624093 5.577182 4.129112 2.507596 16 O 4.772275 2.835882 5.954621 4.889267 3.024508 17 O 4.885553 3.665094 5.118110 3.827129 3.170806 18 H 4.608792 2.103493 6.008407 4.931457 2.702071 19 H 4.875300 1.802318 4.760097 2.435206 1.081406 11 12 13 14 15 11 C 0.000000 12 H 2.636823 0.000000 13 H 4.573936 2.495103 0.000000 14 H 1.082086 2.432486 4.760756 0.000000 15 S 3.288990 4.938763 5.887553 4.027078 0.000000 16 O 2.365352 4.179895 5.680194 2.844557 1.425857 17 O 4.307129 5.355564 5.745081 5.024526 1.417054 18 H 1.082716 3.717776 5.566870 1.801962 3.107627 19 H 4.012276 5.606093 5.933465 5.087831 2.957319 16 17 18 19 16 O 0.000000 17 O 2.607015 0.000000 18 H 2.250850 4.350561 0.000000 19 H 3.822346 3.312858 3.729834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951930 0.7841490 0.6717331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2665903552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823050591038E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081883 -0.000202987 -0.000330766 2 6 0.000074407 0.000029706 -0.000034004 3 6 0.000550210 0.000314410 0.000490921 4 6 0.000835511 0.000391943 0.000555549 5 6 0.000717071 0.000096393 0.000296352 6 6 0.000184740 -0.000188114 -0.000199652 7 1 0.000089575 0.000048443 0.000058873 8 1 -0.000038037 -0.000029919 -0.000059073 9 1 -0.000012334 0.000002640 -0.000015195 10 6 0.001488521 0.000631642 0.001859511 11 6 0.001916263 0.001002139 0.001560119 12 1 0.000082731 0.000006044 0.000032204 13 1 -0.000004276 -0.000036597 -0.000043331 14 1 0.000282164 0.000083242 0.000299046 15 16 -0.002454872 -0.000956229 -0.003164749 16 8 -0.003410006 -0.000421989 -0.001148829 17 8 -0.000481099 -0.000911692 -0.000384365 18 1 0.000107826 0.000064379 0.000004758 19 1 0.000153488 0.000076544 0.000222630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410006 RMS 0.000912544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009171284 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.86028 # 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 2.553506 -1.172218 -0.221520 2 6 0 1.474855 -1.395526 0.556840 3 6 0 0.547245 -0.317772 0.927131 4 6 0 0.834187 1.034141 0.397225 5 6 0 2.007881 1.186580 -0.472688 6 6 0 2.826086 0.153463 -0.757110 7 1 0 -1.181311 0.166841 2.115634 8 1 0 3.248491 -1.970297 -0.481652 9 1 0 1.252204 -2.387687 0.949343 10 6 0 -0.549344 -0.591326 1.672837 11 6 0 0.029794 2.091314 0.634285 12 1 0 2.188246 2.183803 -0.875686 13 1 0 3.701086 0.268618 -1.393801 14 1 0 0.175472 3.057926 0.170500 15 16 0 -2.068531 -0.283821 -0.330138 16 8 0 -1.858065 1.116280 -0.482144 17 8 0 -1.792666 -1.404279 -1.151026 18 1 0 -0.825041 2.071739 1.298214 19 1 0 -0.782190 -1.588071 2.021280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464662 1.469397 0.000000 4 C 2.864772 2.517779 1.480137 0.000000 5 C 2.434075 2.830426 2.521116 1.468858 0.000000 6 C 1.455536 2.439601 2.872602 2.464902 1.348216 7 H 4.604805 3.453411 2.152974 2.787000 4.232047 8 H 1.089772 2.134154 3.465868 3.953219 3.391912 9 H 2.131121 1.089962 2.186780 3.491200 3.920281 10 C 3.681536 2.447360 1.354038 2.486662 3.782014 11 C 4.213332 3.775215 2.481373 1.349393 2.440647 12 H 3.438636 3.920797 3.492980 2.185291 1.090592 13 H 2.183389 3.395656 3.959456 3.465964 2.134958 14 H 4.868556 4.655200 3.479374 2.140331 2.696914 15 S 4.707895 3.818141 2.902441 3.269840 4.335843 16 O 4.976656 4.300815 3.134977 2.833418 3.866597 17 O 4.450511 3.686947 3.312766 3.904271 4.649393 18 H 4.924168 4.226237 2.780402 2.154398 3.456161 19 H 4.041034 2.697390 2.139677 3.482273 4.658654 6 7 8 9 10 6 C 0.000000 7 H 4.930726 0.000000 8 H 2.182810 5.562050 0.000000 9 H 3.441879 3.715891 2.491410 0.000000 10 C 4.225267 1.081789 4.578967 2.644983 0.000000 11 C 3.675662 2.713810 5.301133 4.653493 2.934374 12 H 2.131474 4.936602 4.305338 5.010531 4.657328 13 H 1.088238 6.013675 2.459594 4.306194 5.311302 14 H 4.040064 3.739355 5.928893 5.605412 4.012408 15 S 4.932626 2.640465 5.580133 4.134078 2.532666 16 O 4.789978 2.847434 5.966898 4.899052 3.045096 17 O 4.890255 3.676036 5.116806 3.827516 3.190760 18 H 4.608131 2.103268 6.008298 4.931849 2.703380 19 H 4.875658 1.802197 4.759953 2.434583 1.081263 11 12 13 14 15 11 C 0.000000 12 H 2.635807 0.000000 13 H 4.573153 2.495007 0.000000 14 H 1.081969 2.431019 4.759960 0.000000 15 S 3.312755 4.950448 5.892796 4.056286 0.000000 16 O 2.400232 4.203226 5.696824 2.886383 1.423968 17 O 4.327570 5.366358 5.747941 5.052848 1.416116 18 H 1.082557 3.717297 5.566329 1.801481 3.121931 19 H 4.015089 5.607399 5.933787 5.091934 2.980756 16 17 18 19 16 O 0.000000 17 O 2.608620 0.000000 18 H 2.269298 4.360937 0.000000 19 H 3.839030 3.334422 3.730799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869225 0.7799775 0.6689700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8554825051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867917495322E-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=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099044 -0.000202274 -0.000346571 2 6 0.000072880 0.000045834 -0.000025700 3 6 0.000559467 0.000325987 0.000485053 4 6 0.000841623 0.000377017 0.000550648 5 6 0.000739751 0.000097247 0.000328515 6 6 0.000194583 -0.000184151 -0.000183849 7 1 0.000088501 0.000054514 0.000061064 8 1 -0.000042315 -0.000030415 -0.000062011 9 1 -0.000012998 0.000004693 -0.000013572 10 6 0.001368163 0.000656287 0.001670983 11 6 0.001757756 0.000886688 0.001409395 12 1 0.000086846 0.000006993 0.000039199 13 1 -0.000002306 -0.000035271 -0.000040020 14 1 0.000250131 0.000070789 0.000262385 15 16 -0.002350042 -0.000951712 -0.002940470 16 8 -0.003232741 -0.000405969 -0.001017422 17 8 -0.000463267 -0.000854468 -0.000396544 18 1 0.000104094 0.000060398 0.000018118 19 1 0.000138917 0.000077814 0.000200799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232741 RMS 0.000856268 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008100883 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.12605 # 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 2.552624 -1.173825 -0.224057 2 6 0 1.475532 -1.395215 0.556570 3 6 0 0.551097 -0.315465 0.930900 4 6 0 0.840174 1.037251 0.401312 5 6 0 2.013558 1.187300 -0.470236 6 6 0 2.827571 0.152217 -0.758438 7 1 0 -1.174918 0.172714 2.119990 8 1 0 3.244808 -1.973264 -0.487325 9 1 0 1.251052 -2.387321 0.948231 10 6 0 -0.539265 -0.586410 1.684653 11 6 0 0.042685 2.097224 0.644337 12 1 0 2.196062 2.184649 -0.871961 13 1 0 3.701249 0.265525 -1.397328 14 1 0 0.196417 3.067075 0.190277 15 16 0 -2.074932 -0.286395 -0.338002 16 8 0 -1.875618 1.113907 -0.487451 17 8 0 -1.795192 -1.408875 -1.153287 18 1 0 -0.818213 2.075683 1.300110 19 1 0 -0.771233 -1.581641 2.037562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865733 2.518864 1.481172 0.000000 5 C 2.434360 2.830758 2.521960 1.469333 0.000000 6 C 1.455867 2.439632 2.873139 2.465370 1.347989 7 H 4.604595 3.453632 2.152065 2.786015 4.231435 8 H 1.089740 2.134056 3.466373 3.954130 3.391967 9 H 2.130944 1.089984 2.186967 3.492225 3.920636 10 C 3.680761 2.446659 1.352938 2.487186 3.782394 11 C 4.213509 3.775961 2.482271 1.348552 2.440200 12 H 3.438934 3.921134 3.493822 2.185446 1.090594 13 H 2.183491 3.395525 3.960007 3.466470 2.134823 14 H 4.869150 4.656430 3.480790 2.139894 2.696634 15 S 4.713256 3.825642 2.916674 3.285798 4.347990 16 O 4.991235 4.314613 3.153375 2.858549 3.889907 17 O 4.452215 3.690722 3.323319 3.917329 4.659749 18 H 4.923913 4.226257 2.780092 2.153236 3.455760 19 H 4.040948 2.697414 2.139265 3.483180 4.659522 6 7 8 9 10 6 C 0.000000 7 H 4.930080 0.000000 8 H 2.182948 5.562131 0.000000 9 H 3.442003 3.716468 2.491451 0.000000 10 C 4.224908 1.081593 4.578216 2.644018 0.000000 11 C 3.675108 2.713641 5.301238 4.654422 2.936463 12 H 2.131307 4.935906 4.305352 5.010894 4.658010 13 H 1.088270 6.013082 2.459395 4.306124 5.310966 14 H 4.039731 3.739209 5.929322 5.606888 4.015264 15 S 4.940008 2.657542 5.582782 4.138896 2.557228 16 O 4.808146 2.859296 5.979080 4.908753 3.065119 17 O 4.895186 3.687887 5.115040 3.827968 3.210561 18 H 4.607502 2.102554 6.008081 4.931945 2.704149 19 H 4.875989 1.802087 4.759938 2.434214 1.081128 11 12 13 14 15 11 C 0.000000 12 H 2.635116 0.000000 13 H 4.572593 2.494922 0.000000 14 H 1.081858 2.430145 4.759519 0.000000 15 S 3.336305 4.963120 5.898394 4.084589 0.000000 16 O 2.434696 4.227637 5.713937 2.927031 1.422290 17 O 4.347640 5.377979 5.751003 5.079941 1.415240 18 H 1.082427 3.716936 5.565822 1.801128 3.137223 19 H 4.017161 5.608485 5.934103 5.095034 3.003431 16 17 18 19 16 O 0.000000 17 O 2.610409 0.000000 18 H 2.288775 4.372160 0.000000 19 H 3.855040 3.355571 3.731227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789252 0.7757444 0.6661371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4457447428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909580289022E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-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=6.79D-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 -0.000113226 -0.000197651 -0.000353204 2 6 0.000068432 0.000057821 -0.000019801 3 6 0.000557067 0.000329646 0.000469993 4 6 0.000833262 0.000358496 0.000535599 5 6 0.000749633 0.000096890 0.000351238 6 6 0.000201654 -0.000176183 -0.000163250 7 1 0.000085638 0.000058065 0.000061078 8 1 -0.000045581 -0.000029921 -0.000063292 9 1 -0.000013518 0.000006306 -0.000012176 10 6 0.001238247 0.000660071 0.001477991 11 6 0.001596399 0.000781165 0.001250691 12 1 0.000089388 0.000007480 0.000044758 13 1 -0.000000153 -0.000033437 -0.000035812 14 1 0.000219265 0.000060371 0.000225462 15 16 -0.002221363 -0.000936453 -0.002677021 16 8 -0.003028743 -0.000394472 -0.000890543 17 8 -0.000438451 -0.000781025 -0.000405860 18 1 0.000099176 0.000056347 0.000026996 19 1 0.000122873 0.000076484 0.000177153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028743 RMS 0.000793324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007248442 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.39183 # 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 2.551587 -1.175503 -0.226854 2 6 0 1.476190 -1.394791 0.556333 3 6 0 0.555276 -0.312915 0.934809 4 6 0 0.846617 1.040418 0.405598 5 6 0 2.019728 1.188103 -0.467399 6 6 0 2.829256 0.150898 -0.759704 7 1 0 -1.168039 0.179080 2.124676 8 1 0 3.240611 -1.976484 -0.493577 9 1 0 1.249753 -2.386813 0.947133 10 6 0 -0.529434 -0.581093 1.695969 11 6 0 0.055336 2.102906 0.653974 12 1 0 2.204734 2.185656 -0.867466 13 1 0 3.701644 0.262336 -1.400733 14 1 0 0.216386 3.075542 0.208742 15 16 0 -2.081486 -0.289170 -0.345723 16 8 0 -1.893424 1.111452 -0.492484 17 8 0 -1.797774 -1.413400 -1.155793 18 1 0 -0.810773 2.079785 1.302619 19 1 0 -0.760770 -1.574825 2.053103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866570 2.519787 1.482044 0.000000 5 C 2.434619 2.831043 2.522671 1.469736 0.000000 6 C 1.456148 2.439650 2.873584 2.465772 1.347803 7 H 4.604368 3.453798 2.151199 2.784954 4.230702 8 H 1.089710 2.133977 3.466811 3.954924 3.392028 9 H 2.130795 1.090002 2.187122 3.493091 3.920942 10 C 3.680117 2.446100 1.351991 2.487543 3.782651 11 C 4.213679 3.776539 2.482942 1.347850 2.439914 12 H 3.439197 3.921426 3.494534 2.185577 1.090593 13 H 2.183576 3.395411 3.960467 3.466903 2.134712 14 H 4.869732 4.657446 3.481905 2.139550 2.696597 15 S 4.718589 3.833167 2.931355 3.302435 4.360860 16 O 5.005881 4.328461 3.172085 2.884341 3.913983 17 O 4.453814 3.694667 3.334446 3.930899 4.670656 18 H 4.923581 4.226088 2.779638 2.152178 3.455401 19 H 4.040961 2.697540 2.138919 3.483886 4.660244 6 7 8 9 10 6 C 0.000000 7 H 4.929382 0.000000 8 H 2.183069 5.562185 0.000000 9 H 3.442106 3.717006 2.491491 0.000000 10 C 4.224564 1.081420 4.577605 2.643272 0.000000 11 C 3.674705 2.713064 5.301347 4.655121 2.937952 12 H 2.131169 4.935065 4.305374 5.011210 4.658516 13 H 1.088300 6.012424 2.459227 4.306069 5.310645 14 H 4.039619 3.738572 5.929769 5.608064 4.017346 15 S 4.947770 2.675166 5.585124 4.143518 2.581199 16 O 4.826777 2.871416 5.991133 4.918325 3.084559 17 O 4.900339 3.700545 5.112819 3.828479 3.230165 18 H 4.606907 2.101451 6.007775 4.931798 2.704468 19 H 4.876299 1.801992 4.760038 2.434070 1.081002 11 12 13 14 15 11 C 0.000000 12 H 2.634680 0.000000 13 H 4.572207 2.494849 0.000000 14 H 1.081752 2.429743 4.759365 0.000000 15 S 3.359677 4.976813 5.904388 4.112047 0.000000 16 O 2.468808 4.253167 5.731553 2.966591 1.420791 17 O 4.367343 5.390399 5.754275 5.105819 1.414425 18 H 1.082321 3.716687 5.565351 1.800875 3.153362 19 H 4.018619 5.609381 5.934415 5.097295 3.025155 16 17 18 19 16 O 0.000000 17 O 2.612279 0.000000 18 H 2.309156 4.384097 0.000000 19 H 3.870272 3.376159 3.731207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712197 0.7714595 0.6632344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0379977603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947890673439E-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=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-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 -0.000123404 -0.000189810 -0.000351058 2 6 0.000061340 0.000066095 -0.000017259 3 6 0.000544078 0.000326687 0.000446784 4 6 0.000812800 0.000338176 0.000512324 5 6 0.000748747 0.000095022 0.000364988 6 6 0.000206724 -0.000165372 -0.000139230 7 1 0.000081511 0.000059461 0.000059521 8 1 -0.000047746 -0.000028579 -0.000062948 9 1 -0.000014042 0.000007508 -0.000011207 10 6 0.001108010 0.000647162 0.001291587 11 6 0.001441740 0.000689006 0.001093889 12 1 0.000090469 0.000007439 0.000048814 13 1 0.000002092 -0.000031286 -0.000031059 14 1 0.000191285 0.000051915 0.000190756 15 16 -0.002080733 -0.000913646 -0.002395935 16 8 -0.002813897 -0.000386295 -0.000772976 17 8 -0.000409250 -0.000699309 -0.000412512 18 1 0.000093501 0.000052612 0.000031935 19 1 0.000106776 0.000073215 0.000153587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813897 RMS 0.000728350 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 = 0.006577448 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.65760 # 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 2.550401 -1.177242 -0.229880 2 6 0 1.476809 -1.394264 0.556099 3 6 0 0.559739 -0.310141 0.938822 4 6 0 0.853486 1.043651 0.410053 5 6 0 2.026397 1.188986 -0.464186 6 6 0 2.831161 0.149518 -0.760870 7 1 0 -1.160747 0.185879 2.129630 8 1 0 3.235930 -1.979929 -0.500345 9 1 0 1.248274 -2.386177 0.946001 10 6 0 -0.519869 -0.575435 1.706761 11 6 0 0.067796 2.108424 0.663153 12 1 0 2.214272 2.186813 -0.862219 13 1 0 3.702317 0.259066 -1.403943 14 1 0 0.235492 3.083425 0.225862 15 16 0 -2.088189 -0.292153 -0.353233 16 8 0 -1.911478 1.108871 -0.497255 17 8 0 -1.800400 -1.417799 -1.158569 18 1 0 -0.802806 2.084081 1.305567 19 1 0 -0.750866 -1.567709 2.067790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867299 2.520574 1.482781 0.000000 5 C 2.434855 2.831292 2.523272 1.470080 0.000000 6 C 1.456389 2.439660 2.873952 2.466117 1.347650 7 H 4.604130 3.453919 2.150379 2.783856 4.229892 8 H 1.089682 2.133913 3.467188 3.955617 3.392094 9 H 2.130669 1.090019 2.187249 3.493826 3.921210 10 C 3.679580 2.445655 1.351171 2.487769 3.782811 11 C 4.213839 3.776983 2.483437 1.347260 2.439749 12 H 3.439433 3.921682 3.495140 2.185688 1.090589 13 H 2.183647 3.395313 3.960851 3.467275 2.134620 14 H 4.870297 4.658286 3.482778 2.139280 2.696739 15 S 4.723888 3.840670 2.946396 3.319703 4.374460 16 O 5.020574 4.342318 3.191054 2.910754 3.938829 17 O 4.455311 3.698748 3.346074 3.944924 4.682080 18 H 4.923193 4.225782 2.779088 2.151219 3.455084 19 H 4.041054 2.697745 2.138629 3.484429 4.660844 6 7 8 9 10 6 C 0.000000 7 H 4.928655 0.000000 8 H 2.183176 5.562218 0.000000 9 H 3.442192 3.717504 2.491531 0.000000 10 C 4.224235 1.081269 4.577111 2.642702 0.000000 11 C 3.674417 2.712204 5.301456 4.655638 2.938974 12 H 2.131054 4.934130 4.305401 5.011491 4.658883 13 H 1.088327 6.011729 2.459086 4.306027 5.310341 14 H 4.039672 3.737591 5.930224 5.608999 4.018817 15 S 4.955930 2.693190 5.587170 4.147883 2.604506 16 O 4.845872 2.883753 6.003041 4.927716 3.103409 17 O 4.905711 3.713919 5.110173 3.829019 3.249531 18 H 4.606345 2.100088 6.007403 4.931473 2.704447 19 H 4.876588 1.801916 4.760230 2.434105 1.080884 11 12 13 14 15 11 C 0.000000 12 H 2.634438 0.000000 13 H 4.571953 2.494785 0.000000 14 H 1.081653 2.429692 4.759427 0.000000 15 S 3.382910 4.991543 5.910820 4.138765 0.000000 16 O 2.502634 4.279833 5.749691 3.005203 1.419449 17 O 4.386693 5.403576 5.757775 5.130549 1.413672 18 H 1.082237 3.716532 5.564913 1.800699 3.170223 19 H 4.019598 5.610119 5.934718 5.098888 3.045789 16 17 18 19 16 O 0.000000 17 O 2.614141 0.000000 18 H 2.330312 4.396626 0.000000 19 H 3.884657 3.396084 3.730852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638230 0.7671328 0.6602621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6327845143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982884301868E-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=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129021 -0.000179391 -0.000341053 2 6 0.000051814 0.000071195 -0.000018470 3 6 0.000522094 0.000318481 0.000416667 4 6 0.000782765 0.000317131 0.000482550 5 6 0.000738922 0.000091601 0.000370502 6 6 0.000210588 -0.000152797 -0.000112928 7 1 0.000076574 0.000059159 0.000056903 8 1 -0.000048785 -0.000026566 -0.000061114 9 1 -0.000014662 0.000008357 -0.000010781 10 6 0.000983385 0.000622191 0.001118281 11 6 0.001298848 0.000610632 0.000945679 12 1 0.000090234 0.000006877 0.000051404 13 1 0.000004391 -0.000028972 -0.000026014 14 1 0.000166896 0.000045103 0.000159665 15 16 -0.001936190 -0.000885419 -0.002113684 16 8 -0.002599050 -0.000379974 -0.000666471 17 8 -0.000377836 -0.000615641 -0.000416246 18 1 0.000087476 0.000049333 0.000033757 19 1 0.000091558 0.000068701 0.000131352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599050 RMS 0.000664465 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 = 0.006077416 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.92337 # 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 2.549083 -1.179030 -0.233091 2 6 0 1.477359 -1.393645 0.555831 3 6 0 0.564432 -0.307161 0.942889 4 6 0 0.860744 1.046958 0.414635 5 6 0 2.033561 1.189943 -0.460613 6 6 0 2.833312 0.148094 -0.761893 7 1 0 -1.153110 0.193052 2.134798 8 1 0 3.230814 -1.983564 -0.507538 9 1 0 1.246570 -2.385430 0.944769 10 6 0 -0.510583 -0.569492 1.717013 11 6 0 0.080114 2.113836 0.671842 12 1 0 2.224664 2.188100 -0.856258 13 1 0 3.703323 0.255730 -1.406879 14 1 0 0.253879 3.090829 0.241653 15 16 0 -2.095032 -0.295350 -0.360475 16 8 0 -1.929775 1.106130 -0.501768 17 8 0 -1.803055 -1.422030 -1.161634 18 1 0 -0.794387 2.088611 1.308791 19 1 0 -0.741558 -1.560367 2.081555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867937 2.521249 1.483405 0.000000 5 C 2.435069 2.831510 2.523782 1.470375 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 4.603884 3.454000 2.149607 2.782755 4.229045 8 H 1.089657 2.133860 3.467515 3.956223 3.392163 9 H 2.130562 1.090034 2.187354 3.494451 3.921447 10 C 3.679130 2.445299 1.350460 2.487898 3.782900 11 C 4.213986 3.777324 2.483798 1.346762 2.439670 12 H 3.439644 3.921908 3.495658 2.185785 1.090584 13 H 2.183708 3.395229 3.961173 3.467594 2.134544 14 H 4.870836 4.658983 3.483463 2.139070 2.697001 15 S 4.729157 3.848097 2.961697 3.337544 4.388782 16 O 5.035307 4.356140 3.210217 2.937735 3.964435 17 O 4.456720 3.702919 3.358116 3.959337 4.693981 18 H 4.922770 4.225386 2.778487 2.150351 3.454805 19 H 4.041203 2.698003 2.138386 3.484843 4.661341 6 7 8 9 10 6 C 0.000000 7 H 4.927921 0.000000 8 H 2.183271 5.562229 0.000000 9 H 3.442265 3.717957 2.491569 0.000000 10 C 4.223925 1.081138 4.576710 2.642267 0.000000 11 C 3.674213 2.711179 5.301560 4.656018 2.939652 12 H 2.130958 4.933153 4.305430 5.011741 4.659143 13 H 1.088352 6.011019 2.458966 4.305996 5.310056 14 H 4.039836 3.736406 5.930675 5.609744 4.019831 15 S 4.964510 2.711484 5.588947 4.151916 2.627088 16 O 4.865439 2.896274 6.014808 4.936864 3.121667 17 O 4.911311 3.727919 5.107152 3.829529 3.268626 18 H 4.605815 2.098598 6.006988 4.931030 2.704201 19 H 4.876856 1.801857 4.760486 2.434268 1.080774 11 12 13 14 15 11 C 0.000000 12 H 2.634332 0.000000 13 H 4.571792 2.494729 0.000000 14 H 1.081561 2.429881 4.759634 0.000000 15 S 3.406041 5.007305 5.917734 4.164872 0.000000 16 O 2.536234 4.307631 5.768379 3.043033 1.418246 17 O 4.405713 5.417454 5.761529 5.154230 1.412980 18 H 1.082169 3.716450 5.564504 1.800579 3.187695 19 H 4.020224 5.610724 5.935009 5.099977 3.065236 16 17 18 19 16 O 0.000000 17 O 2.615927 0.000000 18 H 2.352126 4.409649 0.000000 19 H 3.898157 3.415287 3.730281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567513 0.7627744 0.6572208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2306172589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101470999533E-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=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129982 -0.000167038 -0.000324519 2 6 0.000040160 0.000073677 -0.000023288 3 6 0.000493072 0.000306336 0.000381202 4 6 0.000745648 0.000296065 0.000447971 5 6 0.000721830 0.000086794 0.000368710 6 6 0.000213918 -0.000139366 -0.000085325 7 1 0.000071258 0.000057623 0.000053612 8 1 -0.000048743 -0.000024083 -0.000058040 9 1 -0.000015439 0.000008917 -0.000010933 10 6 0.000867813 0.000589568 0.000961343 11 6 0.001169815 0.000544682 0.000810179 12 1 0.000088847 0.000005860 0.000052635 13 1 0.000006725 -0.000026614 -0.000020868 14 1 0.000146127 0.000039565 0.000132764 15 16 -0.001792920 -0.000853192 -0.001842357 16 8 -0.002391302 -0.000374267 -0.000571011 17 8 -0.000345994 -0.000534577 -0.000416586 18 1 0.000081423 0.000046489 0.000033351 19 1 0.000077744 0.000063561 0.000111158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391302 RMS 0.000603655 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 = 0.005746890 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.18915 # 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 2.547659 -1.180851 -0.236437 2 6 0 1.477809 -1.392945 0.555481 3 6 0 0.569297 -0.303995 0.946947 4 6 0 0.868348 1.050338 0.419294 5 6 0 2.041208 1.190963 -0.456707 6 6 0 2.835738 0.146639 -0.762727 7 1 0 -1.145185 0.200544 2.140135 8 1 0 3.225328 -1.987352 -0.515047 9 1 0 1.244585 -2.384591 0.943357 10 6 0 -0.501585 -0.563313 1.726715 11 6 0 0.092334 2.119193 0.680025 12 1 0 2.235883 2.189493 -0.849644 13 1 0 3.704723 0.252345 -1.409451 14 1 0 0.271694 3.097850 0.256175 15 16 0 -2.102008 -0.298765 -0.367398 16 8 0 -1.948308 1.103207 -0.506019 17 8 0 -1.805729 -1.426058 -1.164997 18 1 0 -0.785575 2.093409 1.312153 19 1 0 -0.732857 -1.552860 2.094362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471208 0.000000 4 C 2.868497 2.521829 1.483936 0.000000 5 C 2.435265 2.831700 2.524217 1.470631 0.000000 6 C 1.456777 2.439663 2.874510 2.466671 1.347419 7 H 4.603634 3.454046 2.148885 2.781683 4.228194 8 H 1.089634 2.133817 3.467797 3.956755 3.392231 9 H 2.130470 1.090047 2.187443 3.494986 3.921655 10 C 3.678751 2.445011 1.349842 2.487958 3.782938 11 C 4.214121 3.777587 2.484065 1.346339 2.439648 12 H 3.439833 3.922106 3.496103 2.185871 1.090578 13 H 2.183760 3.395155 3.961442 3.467870 2.134480 14 H 4.871342 4.659564 3.484004 2.138904 2.697332 15 S 4.734409 3.855389 2.977147 3.355887 4.403806 16 O 5.050080 4.369878 3.229499 2.965223 3.990786 17 O 4.458064 3.707124 3.370473 3.974066 4.706315 18 H 4.922332 4.224940 2.777877 2.149571 3.454559 19 H 4.041386 2.698291 2.138184 3.485161 4.661755 6 7 8 9 10 6 C 0.000000 7 H 4.927196 0.000000 8 H 2.183356 5.562218 0.000000 9 H 3.442326 3.718360 2.491603 0.000000 10 C 4.223633 1.081025 4.576382 2.641934 0.000000 11 C 3.674067 2.710090 5.301656 4.656296 2.940091 12 H 2.130877 4.932172 4.305461 5.011963 4.659324 13 H 1.088376 6.010312 2.458865 4.305974 5.309789 14 H 4.040066 3.735135 5.931107 5.610338 4.020518 15 S 4.973530 2.729935 5.590495 4.155530 2.648896 16 O 4.885490 2.908941 6.026454 4.945704 3.139331 17 O 4.917155 3.742466 5.103825 3.829929 3.287418 18 H 4.605317 2.097096 6.006548 4.930521 2.703828 19 H 4.877101 1.801815 4.760781 2.434516 1.080673 11 12 13 14 15 11 C 0.000000 12 H 2.634318 0.000000 13 H 4.571694 2.494678 0.000000 14 H 1.081476 2.430224 4.759927 0.000000 15 S 3.429104 5.024071 5.925176 4.190501 0.000000 16 O 2.569659 4.336536 5.787651 3.080251 1.417168 17 O 4.424427 5.431969 5.765577 5.176983 1.412350 18 H 1.082116 3.716424 5.564119 1.800502 3.205680 19 H 4.020604 5.611221 5.935283 5.100702 3.083438 16 17 18 19 16 O 0.000000 17 O 2.617587 0.000000 18 H 2.374488 4.423079 0.000000 19 H 3.910753 3.433738 3.729599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500208 0.7583937 0.6541117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8320106783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104358014847E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-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 -0.000126656 -0.000153399 -0.000303082 2 6 0.000026906 0.000074049 -0.000031111 3 6 0.000459074 0.000291462 0.000342170 4 6 0.000703798 0.000275414 0.000410228 5 6 0.000699001 0.000080935 0.000360777 6 6 0.000217135 -0.000125839 -0.000057344 7 1 0.000065886 0.000055268 0.000049933 8 1 -0.000047719 -0.000021327 -0.000054025 9 1 -0.000016372 0.000009262 -0.000011612 10 6 0.000762985 0.000552984 0.000821813 11 6 0.001054824 0.000489067 0.000689407 12 1 0.000086494 0.000004495 0.000052691 13 1 0.000009087 -0.000024303 -0.000015754 14 1 0.000128653 0.000034975 0.000110068 15 16 -0.001654161 -0.000817881 -0.001590105 16 8 -0.002194953 -0.000368248 -0.000485727 17 8 -0.000315070 -0.000459167 -0.000413131 18 1 0.000075545 0.000043966 0.000031503 19 1 0.000065543 0.000058287 0.000093300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194953 RMS 0.000547062 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 = 0.005577479 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.45492 # 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 2.546159 -1.182689 -0.239862 2 6 0 1.478125 -1.392174 0.555002 3 6 0 0.574275 -0.300664 0.950931 4 6 0 0.876253 1.053788 0.423975 5 6 0 2.049322 1.192035 -0.452502 6 6 0 2.838471 0.145166 -0.763322 7 1 0 -1.137021 0.208315 2.145597 8 1 0 3.219552 -1.991251 -0.522752 9 1 0 1.242257 -2.383678 0.941673 10 6 0 -0.492881 -0.556935 1.735863 11 6 0 0.104496 2.124535 0.687697 12 1 0 2.247888 2.190963 -0.842449 13 1 0 3.706582 0.248928 -1.411569 14 1 0 0.289076 3.104572 0.269513 15 16 0 -2.109103 -0.302396 -0.373967 16 8 0 -1.967070 1.100086 -0.509997 17 8 0 -1.808413 -1.429861 -1.168658 18 1 0 -0.776420 2.098500 1.315542 19 1 0 -0.724764 -1.545231 2.106206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868989 2.522330 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874719 2.466894 1.347331 7 H 4.603382 3.454062 2.148213 2.780661 4.227363 8 H 1.089613 2.133780 3.468042 3.957222 3.392298 9 H 2.130390 1.090059 2.187517 3.495446 3.921837 10 C 3.678427 2.444774 1.349302 2.487973 3.782940 11 C 4.214240 3.777791 2.484266 1.345978 2.439663 12 H 3.440001 3.922279 3.496484 2.185950 1.090571 13 H 2.183806 3.395091 3.961667 3.468110 2.134426 14 H 4.871806 4.660050 3.484438 2.138773 2.697697 15 S 4.739659 3.862486 2.992637 3.374656 4.419501 16 O 5.064906 4.383485 3.248822 2.993148 4.017855 17 O 4.459379 3.711301 3.383038 3.989039 4.719040 18 H 4.921891 4.224476 2.777284 2.148870 3.454341 19 H 4.041585 2.698588 2.138015 3.485406 4.662099 6 7 8 9 10 6 C 0.000000 7 H 4.926492 0.000000 8 H 2.183432 5.562185 0.000000 9 H 3.442377 3.718713 2.491633 0.000000 10 C 4.223361 1.080928 4.576108 2.641673 0.000000 11 C 3.673959 2.709010 5.301741 4.656500 2.940373 12 H 2.130806 4.931219 4.305492 5.012158 4.659448 13 H 1.088398 6.009623 2.458780 4.305957 5.309543 14 H 4.040328 3.733865 5.931508 5.610815 4.020980 15 S 4.983011 2.748450 5.591863 4.158636 2.669896 16 O 4.906044 2.921714 6.038011 4.954163 3.156396 17 O 4.923265 3.757483 5.100273 3.830124 3.305883 18 H 4.604848 2.095667 6.006095 4.929985 2.703405 19 H 4.877322 1.801786 4.761091 2.434811 1.080580 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571635 2.494632 0.000000 14 H 1.081397 2.430655 4.760262 0.000000 15 S 3.452123 5.041794 5.933192 4.215776 0.000000 16 O 2.602951 4.366510 5.807550 3.117017 1.416204 17 O 4.442861 5.447051 5.769967 5.198931 1.411780 18 H 1.082073 3.716438 5.563754 1.800456 3.224095 19 H 4.020824 5.611628 5.935535 5.101175 3.100370 16 17 18 19 16 O 0.000000 17 O 2.619091 0.000000 18 H 2.397305 4.436845 0.000000 19 H 3.922441 3.451425 3.728886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436481 0.7540002 0.6509366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4374956389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106973681204E-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 -0.000119687 -0.000139085 -0.000278436 2 6 0.000012685 0.000072819 -0.000041042 3 6 0.000422178 0.000274842 0.000301415 4 6 0.000659267 0.000255457 0.000370950 5 6 0.000671858 0.000074426 0.000348027 6 6 0.000220398 -0.000112821 -0.000029851 7 1 0.000060680 0.000052424 0.000046063 8 1 -0.000045872 -0.000018482 -0.000049423 9 1 -0.000017411 0.000009478 -0.000012711 10 6 0.000669334 0.000515161 0.000699314 11 6 0.000952935 0.000441677 0.000583751 12 1 0.000083369 0.000002915 0.000051780 13 1 0.000011424 -0.000022111 -0.000010811 14 1 0.000113981 0.000031073 0.000091254 15 16 -0.001521860 -0.000780191 -0.001361734 16 8 -0.002012219 -0.000361397 -0.000409508 17 8 -0.000286008 -0.000391036 -0.000405696 18 1 0.000069972 0.000041647 0.000028840 19 1 0.000054976 0.000053206 0.000077818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012219 RMS 0.000495219 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 = 0.005558977 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.72069 # 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 2.544621 -1.184527 -0.243312 2 6 0 1.478272 -1.391342 0.554342 3 6 0 0.579308 -0.297190 0.954772 4 6 0 0.884415 1.057302 0.428623 5 6 0 2.057877 1.193146 -0.448035 6 6 0 2.841545 0.143688 -0.763632 7 1 0 -1.128657 0.216334 2.151141 8 1 0 3.213569 -1.995223 -0.530535 9 1 0 1.239525 -2.382711 0.939624 10 6 0 -0.484474 -0.550388 1.744455 11 6 0 0.116630 2.129892 0.694861 12 1 0 2.260624 2.192480 -0.834754 13 1 0 3.708968 0.245497 -1.413144 14 1 0 0.306147 3.111065 0.281766 15 16 0 -2.116303 -0.306238 -0.380158 16 8 0 -1.986053 1.096759 -0.513684 17 8 0 -1.811102 -1.433429 -1.172605 18 1 0 -0.766965 2.103892 1.318873 19 1 0 -0.717267 -1.537510 2.117100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869422 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524903 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 4.603129 3.454052 2.147592 2.779704 4.226568 8 H 1.089594 2.133749 3.468254 3.957632 3.392363 9 H 2.130319 1.090071 2.187582 3.495843 3.921996 10 C 3.678148 2.444575 1.348830 2.487959 3.782918 11 C 4.214343 3.777950 2.484421 1.345669 2.439702 12 H 3.440151 3.922429 3.496810 2.186024 1.090563 13 H 2.183845 3.395033 3.961856 3.468319 2.134379 14 H 4.872227 4.660456 3.484789 2.138669 2.698070 15 S 4.744928 3.869330 3.008063 3.393770 4.435825 16 O 5.079801 4.396917 3.268108 3.021438 4.045612 17 O 4.460702 3.715387 3.395708 4.004184 4.732114 18 H 4.921456 4.224010 2.776727 2.148244 3.454150 19 H 4.041789 2.698883 2.137875 3.485598 4.662384 6 7 8 9 10 6 C 0.000000 7 H 4.925818 0.000000 8 H 2.183502 5.562130 0.000000 9 H 3.442418 3.719018 2.491659 0.000000 10 C 4.223108 1.080846 4.575877 2.641464 0.000000 11 C 3.673876 2.707987 5.301811 4.656649 2.940556 12 H 2.130745 4.930309 4.305521 5.012329 4.659529 13 H 1.088418 6.008959 2.458708 4.305943 5.309315 14 H 4.040597 3.732652 5.931873 5.611198 4.021291 15 S 4.992970 2.766948 5.593105 4.161147 2.690066 16 O 4.927121 2.934547 6.049521 4.962173 3.172857 17 O 4.929674 3.772895 5.096586 3.830009 3.323995 18 H 4.604407 2.094366 6.005640 4.929446 2.702984 19 H 4.877518 1.801769 4.761401 2.435128 1.080494 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571600 2.494590 0.000000 14 H 1.081326 2.431131 4.760609 0.000000 15 S 3.475109 5.060410 5.941823 4.240798 0.000000 16 O 2.636138 4.397495 5.828116 3.153467 1.415342 17 O 4.461036 5.462630 5.774758 5.220189 1.411269 18 H 1.082038 3.716484 5.563409 1.800432 3.242861 19 H 4.020943 5.611961 5.935764 5.101478 3.116028 16 17 18 19 16 O 0.000000 17 O 2.620427 0.000000 18 H 2.420487 4.450880 0.000000 19 H 3.933220 3.468352 3.728197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376491 0.7496025 0.6476981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0476165362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109342922037E-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=1.91D-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=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109952 -0.000124637 -0.000252231 2 6 -0.000001720 0.000070452 -0.000052024 3 6 0.000384202 0.000257326 0.000260650 4 6 0.000613777 0.000236356 0.000331602 5 6 0.000641695 0.000067678 0.000331892 6 6 0.000223579 -0.000100761 -0.000003676 7 1 0.000055774 0.000049317 0.000042134 8 1 -0.000043386 -0.000015691 -0.000044547 9 1 -0.000018471 0.000009644 -0.000014092 10 6 0.000586523 0.000477877 0.000592679 11 6 0.000862688 0.000400648 0.000492467 12 1 0.000079673 0.000001247 0.000050150 13 1 0.000013669 -0.000020089 -0.000006146 14 1 0.000101608 0.000027676 0.000075821 15 16 -0.001397167 -0.000740616 -0.001159273 16 8 -0.001843821 -0.000353488 -0.000341293 17 8 -0.000259347 -0.000330871 -0.000394460 18 1 0.000064739 0.000039431 0.000025780 19 1 0.000045936 0.000048500 0.000064565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843821 RMS 0.000448236 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 = 0.005670874 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.98647 # 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 2.543081 -1.186352 -0.246737 2 6 0 1.478224 -1.390461 0.553457 3 6 0 0.584344 -0.293591 0.958409 4 6 0 0.892788 1.060872 0.433185 5 6 0 2.066849 1.194283 -0.443340 6 6 0 2.844991 0.142216 -0.763614 7 1 0 -1.120130 0.224575 2.156725 8 1 0 3.207462 -1.999232 -0.538285 9 1 0 1.236333 -2.381705 0.937126 10 6 0 -0.476365 -0.543695 1.752492 11 6 0 0.128755 2.135280 0.701528 12 1 0 2.274035 2.194017 -0.826637 13 1 0 3.711940 0.242066 -1.414094 14 1 0 0.323001 3.117383 0.293037 15 16 0 -2.123594 -0.310279 -0.385959 16 8 0 -2.005247 1.093225 -0.517056 17 8 0 -1.813794 -1.436759 -1.176820 18 1 0 -0.757250 2.109583 1.322076 19 1 0 -0.710351 -1.529717 2.127070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869803 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875033 2.467255 1.347192 7 H 4.602875 3.454020 2.147019 2.778817 4.225814 8 H 1.089576 2.133722 3.468437 3.957992 3.392425 9 H 2.130256 1.090082 2.187639 3.496186 3.922134 10 C 3.677904 2.444405 1.348415 2.487928 3.782880 11 C 4.214429 3.778073 2.484545 1.345402 2.439755 12 H 3.440285 3.922557 3.497090 2.186095 1.090555 13 H 2.183880 3.394980 3.962014 3.468501 2.134340 14 H 4.872601 4.660796 3.485078 2.138583 2.698438 15 S 4.750236 3.875872 3.023331 3.413153 4.452730 16 O 5.094785 4.410132 3.287284 3.050019 4.074016 17 O 4.462075 3.719325 3.408386 4.019435 4.745498 18 H 4.921031 4.223556 2.776216 2.147685 3.453983 19 H 4.041989 2.699168 2.137758 3.485750 4.662619 6 7 8 9 10 6 C 0.000000 7 H 4.925174 0.000000 8 H 2.183565 5.562055 0.000000 9 H 3.442452 3.719279 2.491681 0.000000 10 C 4.222874 1.080776 4.575678 2.641295 0.000000 11 C 3.673810 2.707047 5.301864 4.656757 2.940680 12 H 2.130692 4.929452 4.305550 5.012476 4.659578 13 H 1.088438 6.008324 2.458649 4.305931 5.309104 14 H 4.040861 3.731528 5.932197 5.611506 4.021503 15 S 5.003419 2.785364 5.594276 4.162988 2.709394 16 O 4.948739 2.947386 6.061029 4.969671 3.188704 17 O 4.936413 3.788630 5.092849 3.829486 3.341728 18 H 4.603995 2.093221 6.005185 4.928917 2.702598 19 H 4.877690 1.801760 4.761703 2.435452 1.080416 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571578 2.494552 0.000000 14 H 1.081260 2.431626 4.760950 0.000000 15 S 3.498065 5.079845 5.951101 4.265646 0.000000 16 O 2.669230 4.429428 5.849391 3.189703 1.414573 17 O 4.478966 5.478640 5.780007 5.240857 1.410812 18 H 1.082010 3.716555 5.563084 1.800424 3.261903 19 H 4.021004 5.612231 5.935968 5.101670 3.130431 16 17 18 19 16 O 0.000000 17 O 2.621595 0.000000 18 H 2.443949 4.465121 0.000000 19 H 3.943093 3.484525 3.727562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320384 0.7452086 0.6443994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6629201027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111489951303E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098404 -0.000110505 -0.000225864 2 6 -0.000015530 0.000067374 -0.000063054 3 6 0.000346648 0.000239553 0.000221327 4 6 0.000568682 0.000218236 0.000293433 5 6 0.000609692 0.000061032 0.000313756 6 6 0.000226371 -0.000089943 0.000020455 7 1 0.000051227 0.000046091 0.000038235 8 1 -0.000040462 -0.000013056 -0.000039676 9 1 -0.000019440 0.000009835 -0.000015591 10 6 0.000513762 0.000442109 0.000500358 11 6 0.000782441 0.000364522 0.000414114 12 1 0.000075601 -0.000000401 0.000048046 13 1 0.000015731 -0.000018268 -0.000001853 14 1 0.000091069 0.000024657 0.000063216 15 16 -0.001280710 -0.000699689 -0.000982727 16 8 -0.001689450 -0.000344502 -0.000280227 17 8 -0.000235331 -0.000278539 -0.000379828 18 1 0.000059838 0.000037249 0.000022569 19 1 0.000038263 0.000044243 0.000053311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689450 RMS 0.000405945 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 = 0.005891543 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 4.25224 # 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 2.541574 -1.188149 -0.250093 2 6 0 1.477958 -1.389537 0.552311 3 6 0 0.589339 -0.289887 0.961791 4 6 0 0.901334 1.064487 0.437616 5 6 0 2.076210 1.195435 -0.438451 6 6 0 2.848833 0.140757 -0.763233 7 1 0 -1.111472 0.233019 2.162306 8 1 0 3.201309 -2.003245 -0.545912 9 1 0 1.232641 -2.380672 0.934111 10 6 0 -0.468553 -0.536874 1.759976 11 6 0 0.140879 2.140706 0.707705 12 1 0 2.288061 2.195548 -0.818167 13 1 0 3.715550 0.238648 -1.414352 14 1 0 0.339710 3.123565 0.303417 15 16 0 -2.130959 -0.314507 -0.391370 16 8 0 -2.024637 1.089489 -0.520085 17 8 0 -1.816487 -1.439852 -1.181275 18 1 0 -0.747319 2.115555 1.325092 19 1 0 -0.703996 -1.521864 2.136146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875148 2.467401 1.347137 7 H 4.602622 3.453972 2.146492 2.778000 4.225104 8 H 1.089560 2.133698 3.468595 3.958306 3.392485 9 H 2.130201 1.090092 2.187689 3.496483 3.922254 10 C 3.677689 2.444257 1.348050 2.487887 3.782829 11 C 4.214498 3.778167 2.484645 1.345172 2.439818 12 H 3.440405 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.872931 4.661078 3.485316 2.138512 2.698793 15 S 4.755604 3.882075 3.038367 3.432731 4.470169 16 O 5.109874 4.423096 3.306283 3.078819 4.103028 17 O 4.463536 3.723067 3.420987 4.034733 4.759161 18 H 4.920618 4.223117 2.775751 2.147188 3.453841 19 H 4.042181 2.699439 2.137661 3.485872 4.662812 6 7 8 9 10 6 C 0.000000 7 H 4.924562 0.000000 8 H 2.183623 5.561960 0.000000 9 H 3.442478 3.719504 2.491701 0.000000 10 C 4.222655 1.080717 4.575505 2.641156 0.000000 11 C 3.673754 2.706201 5.301897 4.656830 2.940768 12 H 2.130645 4.928648 4.305578 5.012602 4.659600 13 H 1.088456 6.007716 2.458600 4.305920 5.308908 14 H 4.041112 3.730504 5.932478 5.611749 4.021650 15 S 5.014367 2.803640 5.595427 4.164102 2.727880 16 O 4.970908 2.960175 6.072577 4.976602 3.203925 17 O 4.943511 3.804613 5.089143 3.828471 3.359055 18 H 4.603611 2.092242 6.004734 4.928404 2.702261 19 H 4.877838 1.801759 4.761992 2.435776 1.080344 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571567 2.494518 0.000000 14 H 1.081200 2.432126 4.761278 0.000000 15 S 3.520978 5.100027 5.961052 4.290371 0.000000 16 O 2.702220 4.462241 5.871405 3.225797 1.413887 17 O 4.496658 5.495025 5.785769 5.261015 1.410406 18 H 1.081987 3.716651 5.562781 1.800427 3.281144 19 H 4.021030 5.612444 5.936146 5.101788 3.143608 16 17 18 19 16 O 0.000000 17 O 2.622606 0.000000 18 H 2.467597 4.479500 0.000000 19 H 3.952066 3.499949 3.726996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268285 0.7408256 0.6410443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2839388201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113437414522E-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085969 -0.000097030 -0.000200426 2 6 -0.000028038 0.000063937 -0.000073302 3 6 0.000310673 0.000222010 0.000184564 4 6 0.000524981 0.000201135 0.000257391 5 6 0.000576876 0.000054730 0.000294852 6 6 0.000228373 -0.000080473 0.000041970 7 1 0.000047054 0.000042827 0.000034427 8 1 -0.000037289 -0.000010636 -0.000035012 9 1 -0.000020220 0.000010108 -0.000017071 10 6 0.000450044 0.000408291 0.000420694 11 6 0.000710581 0.000332212 0.000346925 12 1 0.000071326 -0.000001959 0.000045692 13 1 0.000017527 -0.000016660 0.000002009 14 1 0.000081973 0.000021929 0.000052906 15 16 -0.001172769 -0.000657909 -0.000830678 16 8 -0.001548167 -0.000334559 -0.000225641 17 8 -0.000213967 -0.000233458 -0.000362432 18 1 0.000055233 0.000035070 0.000019336 19 1 0.000031779 0.000040437 0.000043796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548167 RMS 0.000368013 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 = 0.006212850 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 4.51801 # 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 2.540129 -1.189910 -0.253350 2 6 0 1.477464 -1.388575 0.550878 3 6 0 0.594258 -0.286096 0.964876 4 6 0 0.910016 1.068137 0.441880 5 6 0 2.085936 1.196594 -0.433392 6 6 0 2.853090 0.139317 -0.762465 7 1 0 -1.102715 0.241643 2.167842 8 1 0 3.195175 -2.007237 -0.553347 9 1 0 1.228426 -2.379619 0.930529 10 6 0 -0.461036 -0.529944 1.766910 11 6 0 0.153001 2.146171 0.713399 12 1 0 2.302654 2.197056 -0.809395 13 1 0 3.719833 0.235251 -1.413870 14 1 0 0.356319 3.129638 0.312985 15 16 0 -2.138386 -0.318903 -0.396397 16 8 0 -2.044206 1.085558 -0.522745 17 8 0 -1.819187 -1.442716 -1.185942 18 1 0 -0.737221 2.121782 1.327862 19 1 0 -0.698184 -1.513963 2.144360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523750 1.485657 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875240 2.467528 1.347089 7 H 4.602372 3.453912 2.146009 2.777251 4.224434 8 H 1.089544 2.133678 3.468731 3.958580 3.392541 9 H 2.130151 1.090102 2.187736 3.496740 3.922359 10 C 3.677499 2.444129 1.347727 2.487841 3.782767 11 C 4.214549 3.778234 2.484728 1.344972 2.439890 12 H 3.440512 3.922759 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962253 3.468801 2.134277 14 H 4.873218 4.661310 3.485515 2.138453 2.699132 15 S 4.761052 3.887917 3.053111 3.452440 4.488095 16 O 5.125081 4.435782 3.325048 3.107769 4.132600 17 O 4.465117 3.726578 3.433439 4.050029 4.773077 18 H 4.920219 4.222693 2.775332 2.146746 3.453723 19 H 4.042362 2.699695 2.137580 3.485970 4.662965 6 7 8 9 10 6 C 0.000000 7 H 4.923978 0.000000 8 H 2.183677 5.561851 0.000000 9 H 3.442499 3.719701 2.491718 0.000000 10 C 4.222449 1.080669 4.575354 2.641043 0.000000 11 C 3.673706 2.705449 5.301911 4.656873 2.940837 12 H 2.130605 4.927892 4.305606 5.012710 4.659599 13 H 1.088473 6.007134 2.458560 4.305910 5.308723 14 H 4.041347 3.729583 5.932716 5.611938 4.021755 15 S 5.025814 2.821727 5.596604 4.164457 2.745531 16 O 4.993630 2.972854 6.084195 4.982929 3.218509 17 O 4.950993 3.820767 5.085537 3.826902 3.375953 18 H 4.603256 2.091429 6.004288 4.927905 2.701979 19 H 4.877962 1.801763 4.762266 2.436097 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.634862 0.000000 13 H 4.571562 2.494488 0.000000 14 H 1.081146 2.432625 4.761589 0.000000 15 S 3.543825 5.120884 5.971688 4.314998 0.000000 16 O 2.735081 4.495862 5.894172 3.261782 1.413275 17 O 4.514104 5.511742 5.792086 5.280722 1.410044 18 H 1.081968 3.716769 5.562501 1.800438 3.300497 19 H 4.021039 5.612607 5.936297 5.101857 3.155598 16 17 18 19 16 O 0.000000 17 O 2.623478 0.000000 18 H 2.491329 4.493941 0.000000 19 H 3.960144 3.514632 3.726504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220293 0.7364598 0.6376373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9111736048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115205922856E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073433 -0.000084428 -0.000176664 2 6 -0.000038710 0.000060401 -0.000082185 3 6 0.000277049 0.000205029 0.000151086 4 6 0.000483341 0.000185060 0.000224098 5 6 0.000544077 0.000048910 0.000276136 6 6 0.000229241 -0.000072331 0.000060555 7 1 0.000043240 0.000039574 0.000030756 8 1 -0.000034038 -0.000008451 -0.000030697 9 1 -0.000020731 0.000010493 -0.000018420 10 6 0.000394331 0.000376521 0.000352114 11 6 0.000645674 0.000302925 0.000289126 12 1 0.000066986 -0.000003394 0.000043273 13 1 0.000018975 -0.000015266 0.000005396 14 1 0.000073997 0.000019435 0.000044410 15 16 -0.001073364 -0.000615776 -0.000700862 16 8 -0.001418703 -0.000323819 -0.000177000 17 8 -0.000195122 -0.000194799 -0.000343006 18 1 0.000050873 0.000032875 0.000016118 19 1 0.000026316 0.000037041 0.000035766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418703 RMS 0.000334023 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 = 0.006626556 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 4.78378 # 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 2.538773 -1.191626 -0.256484 2 6 0 1.476739 -1.387581 0.549142 3 6 0 0.599077 -0.282232 0.967637 4 6 0 0.918804 1.071814 0.445952 5 6 0 2.096006 1.197751 -0.428177 6 6 0 2.857772 0.137899 -0.761293 7 1 0 -1.093889 0.250424 2.173290 8 1 0 3.189114 -2.011188 -0.560541 9 1 0 1.223680 -2.378549 0.926353 10 6 0 -0.453810 -0.522923 1.773299 11 6 0 0.165107 2.151667 0.718608 12 1 0 2.317769 2.198529 -0.800353 13 1 0 3.724811 0.231880 -1.412616 14 1 0 0.372848 3.135615 0.321800 15 16 0 -2.145864 -0.323450 -0.401053 16 8 0 -2.063927 1.081443 -0.525009 17 8 0 -1.821896 -1.445359 -1.190789 18 1 0 -0.727015 2.128229 1.330319 19 1 0 -0.692891 -1.506025 2.151745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467365 1.472149 0.000000 4 C 2.870693 2.523997 1.485875 0.000000 5 C 2.436112 2.832417 2.525756 1.471654 0.000000 6 C 1.457474 2.439587 2.875311 2.467637 1.347048 7 H 4.602124 3.453845 2.145567 2.776565 4.223800 8 H 1.089530 2.133661 3.468848 3.958818 3.392594 9 H 2.130108 1.090112 2.187778 3.496961 3.922451 10 C 3.677327 2.444016 1.347440 2.487792 3.782695 11 C 4.214582 3.778276 2.484796 1.344798 2.439967 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962339 3.468925 2.134252 14 H 4.873465 4.661498 3.485681 2.138401 2.699455 15 S 4.766597 3.893391 3.067526 3.472228 4.506467 16 O 5.140408 4.448168 3.343531 3.136805 4.162685 17 O 4.466849 3.729838 3.445690 4.065282 4.787229 18 H 4.919832 4.222284 2.774956 2.146354 3.453628 19 H 4.042532 2.699937 2.137513 3.486050 4.663084 6 7 8 9 10 6 C 0.000000 7 H 4.923420 0.000000 8 H 2.183727 5.561729 0.000000 9 H 3.442516 3.719875 2.491734 0.000000 10 C 4.222253 1.080629 4.575220 2.640954 0.000000 11 C 3.673665 2.704791 5.301905 4.656886 2.940895 12 H 2.130569 4.927177 4.305632 5.012802 4.659575 13 H 1.088490 6.006574 2.458528 4.305900 5.308546 14 H 4.041564 3.728761 5.932914 5.612077 4.021830 15 S 5.037756 2.839582 5.597846 4.164044 2.762362 16 O 5.016894 2.985362 6.095906 4.988623 3.232443 17 O 4.958877 3.837017 5.082085 3.824744 3.392398 18 H 4.602929 2.090777 6.003848 4.927417 2.701755 19 H 4.878062 1.801770 4.762525 2.436417 1.080218 11 12 13 14 15 11 C 0.000000 12 H 2.635031 0.000000 13 H 4.571563 2.494462 0.000000 14 H 1.081095 2.433121 4.761883 0.000000 15 S 3.566571 5.142357 5.983015 4.339534 0.000000 16 O 2.767771 4.530227 5.917693 3.297663 1.412729 17 O 4.531288 5.528760 5.798991 5.300014 1.409723 18 H 1.081953 3.716909 5.562246 1.800454 3.319866 19 H 4.021039 5.612724 5.936420 5.101894 3.166448 16 17 18 19 16 O 0.000000 17 O 2.624228 0.000000 18 H 2.515023 4.508357 0.000000 19 H 3.967335 3.528578 3.726085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176483 0.7321162 0.6341832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5450782898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000524 0.000276 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116813862257E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-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 -0.000061375 -0.000072796 -0.000155014 2 6 -0.000047237 0.000056940 -0.000089377 3 6 0.000246245 0.000188795 0.000121269 4 6 0.000444139 0.000169966 0.000193865 5 6 0.000511916 0.000043626 0.000258274 6 6 0.000228734 -0.000065406 0.000076118 7 1 0.000039752 0.000036367 0.000027266 8 1 -0.000030842 -0.000006498 -0.000026802 9 1 -0.000020925 0.000011001 -0.000019569 10 6 0.000345631 0.000346736 0.000293172 11 6 0.000586488 0.000276088 0.000239045 12 1 0.000062686 -0.000004703 0.000040929 13 1 0.000020033 -0.000014069 0.000008309 14 1 0.000066895 0.000017137 0.000037346 15 16 -0.000982310 -0.000573767 -0.000590647 16 8 -0.001299699 -0.000312440 -0.000133830 17 8 -0.000178578 -0.000161652 -0.000322280 18 1 0.000046722 0.000030668 0.000012931 19 1 0.000021723 0.000034005 0.000028995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299699 RMS 0.000303531 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 = 0.007146908 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.04956 # 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 2.537524 -1.193292 -0.259484 2 6 0 1.475789 -1.386554 0.547098 3 6 0 0.603780 -0.278311 0.970059 4 6 0 0.927672 1.075507 0.449811 5 6 0 2.106405 1.198903 -0.422811 6 6 0 2.862884 0.136507 -0.759708 7 1 0 -1.085022 0.259337 2.178613 8 1 0 3.183166 -2.015082 -0.567471 9 1 0 1.218415 -2.377459 0.921573 10 6 0 -0.446869 -0.515828 1.779151 11 6 0 0.177173 2.157180 0.723321 12 1 0 2.333375 2.199959 -0.791052 13 1 0 3.730493 0.228541 -1.410576 14 1 0 0.389299 3.141502 0.329901 15 16 0 -2.153385 -0.328127 -0.405354 16 8 0 -2.083774 1.077154 -0.526851 17 8 0 -1.824620 -1.447789 -1.195786 18 1 0 -0.716770 2.134856 1.332386 19 1 0 -0.688095 -1.498061 2.158332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870919 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 4.601879 3.453773 2.145162 2.775937 4.223197 8 H 1.089517 2.133647 3.468949 3.959022 3.392644 9 H 2.130069 1.090122 2.187819 3.497151 3.922532 10 C 3.677172 2.443918 1.347186 2.487742 3.782611 11 C 4.214597 3.778295 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497832 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469034 2.134232 14 H 4.873673 4.661645 3.485818 2.138354 2.699763 15 S 4.772256 3.898505 3.081590 3.492050 4.525255 16 O 5.155852 4.460237 3.361691 3.165862 4.193238 17 O 4.468751 3.732840 3.457700 4.080457 4.801606 18 H 4.919457 4.221887 2.774619 2.146008 3.453556 19 H 4.042689 2.700167 2.137458 3.486116 4.663169 6 7 8 9 10 6 C 0.000000 7 H 4.922883 0.000000 8 H 2.183774 5.561599 0.000000 9 H 3.442530 3.720035 2.491750 0.000000 10 C 4.222063 1.080597 4.575101 2.640886 0.000000 11 C 3.673627 2.704222 5.301877 4.656870 2.940949 12 H 2.130538 4.926495 4.305659 5.012881 4.659528 13 H 1.088506 6.006031 2.458503 4.305890 5.308371 14 H 4.041765 3.728034 5.933070 5.612169 4.021887 15 S 5.050189 2.857166 5.599185 4.162876 2.778397 16 O 5.040681 2.997643 6.107719 4.993670 3.245720 17 O 4.967178 3.853291 5.078831 3.821984 3.408372 18 H 4.602628 2.090282 6.003411 4.926936 2.701587 19 H 4.878137 1.801780 4.762769 2.436738 1.080162 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571570 2.494441 0.000000 14 H 1.081049 2.433612 4.762161 0.000000 15 S 3.589173 5.164397 5.995029 4.363962 0.000000 16 O 2.800227 4.565271 5.941954 3.333414 1.412240 17 O 4.548181 5.546061 5.806505 5.318905 1.409437 18 H 1.081940 3.717071 5.562017 1.800473 3.339145 19 H 4.021037 5.612797 5.936512 5.101910 3.176210 16 17 18 19 16 O 0.000000 17 O 2.624876 0.000000 18 H 2.538542 4.522647 0.000000 19 H 3.973646 3.541797 3.725735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136906 0.7277987 0.6306871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1860503787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118277403746E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050164 -0.000062163 -0.000135638 2 6 -0.000053526 0.000053646 -0.000094793 3 6 0.000218440 0.000173399 0.000095176 4 6 0.000407537 0.000155795 0.000166739 5 6 0.000480799 0.000038875 0.000241668 6 6 0.000226760 -0.000059534 0.000088768 7 1 0.000036561 0.000033229 0.000023965 8 1 -0.000027790 -0.000004753 -0.000023350 9 1 -0.000020792 0.000011622 -0.000020489 10 6 0.000303074 0.000318809 0.000242639 11 6 0.000532026 0.000251292 0.000195260 12 1 0.000058492 -0.000005902 0.000038748 13 1 0.000020691 -0.000013050 0.000010777 14 1 0.000060473 0.000015009 0.000031393 15 16 -0.000899232 -0.000532328 -0.000497339 16 8 -0.001189869 -0.000300531 -0.000095675 17 8 -0.000164104 -0.000133146 -0.000300913 18 1 0.000042751 0.000028451 0.000009777 19 1 0.000017873 0.000031277 0.000023287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189869 RMS 0.000276107 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 = 0.007790687 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.31533 # 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 2.536399 -1.194905 -0.262344 2 6 0 1.474626 -1.385497 0.544746 3 6 0 0.608357 -0.274344 0.972132 4 6 0 0.936600 1.079208 0.453448 5 6 0 2.117120 1.200046 -0.417292 6 6 0 2.868426 0.135142 -0.757707 7 1 0 -1.076140 0.268356 2.183774 8 1 0 3.177361 -2.018906 -0.574128 9 1 0 1.212654 -2.376346 0.916192 10 6 0 -0.440206 -0.508678 1.784474 11 6 0 0.189169 2.162695 0.727521 12 1 0 2.349452 2.201342 -0.781484 13 1 0 3.736880 0.225235 -1.407744 14 1 0 0.405659 3.147297 0.337307 15 16 0 -2.160948 -0.332914 -0.409318 16 8 0 -2.103713 1.072705 -0.528248 17 8 0 -1.827369 -1.450011 -1.200907 18 1 0 -0.706566 2.141619 1.333975 19 1 0 -0.683768 -1.490085 2.164154 --------------------------------------------------------------------- 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 2.524396 1.486229 0.000000 5 C 2.436307 2.832551 2.526003 1.471876 0.000000 6 C 1.457618 2.439549 2.875401 2.467814 1.346983 7 H 4.601637 3.453701 2.144791 2.775362 4.222618 8 H 1.089504 2.133634 3.469035 3.959196 3.392692 9 H 2.130036 1.090130 2.187857 3.497312 3.922603 10 C 3.677030 2.443832 1.346958 2.487691 3.782516 11 C 4.214593 3.778289 2.484896 1.344512 2.440140 12 H 3.440777 3.922960 3.497942 2.186411 1.090508 13 H 2.184008 3.394770 3.962454 3.469131 2.134215 14 H 4.873844 4.661753 3.485931 2.138313 2.700057 15 S 4.778043 3.903276 3.095300 3.511874 4.544435 16 O 5.171402 4.471977 3.379497 3.194882 4.224210 17 O 4.470845 3.735591 3.469446 4.095530 4.816207 18 H 4.919090 4.221495 2.774316 2.145702 3.453505 19 H 4.042833 2.700386 2.137412 3.486168 4.663222 6 7 8 9 10 6 C 0.000000 7 H 4.922363 0.000000 8 H 2.183819 5.561463 0.000000 9 H 3.442541 3.720187 2.491765 0.000000 10 C 4.221875 1.080571 4.574996 2.640841 0.000000 11 C 3.673593 2.703739 5.301827 4.656824 2.941003 12 H 2.130512 4.925837 4.305685 5.012948 4.659457 13 H 1.088521 6.005499 2.458484 4.305882 5.308194 14 H 4.041949 3.727395 5.933187 5.612217 4.021931 15 S 5.063106 2.874450 5.600649 4.160982 2.793666 16 O 5.064961 3.009643 6.119633 4.998064 3.258329 17 O 4.975904 3.869522 5.075808 3.818631 3.423862 18 H 4.602352 2.089943 6.002976 4.926455 2.701476 19 H 4.878187 1.801792 4.762999 2.437064 1.080110 11 12 13 14 15 11 C 0.000000 12 H 2.635414 0.000000 13 H 4.571581 2.494425 0.000000 14 H 1.081006 2.434103 4.762424 0.000000 15 S 3.611581 5.186971 6.007724 4.388256 0.000000 16 O 2.832374 4.600937 5.966928 3.368986 1.411802 17 O 4.564746 5.563643 5.814645 5.337392 1.409181 18 H 1.081930 3.717254 5.561812 1.800494 3.358215 19 H 4.021036 5.612828 5.936573 5.101914 3.184942 16 17 18 19 16 O 0.000000 17 O 2.625439 0.000000 18 H 2.561732 4.536698 0.000000 19 H 3.979090 3.554302 3.725452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101600 0.7235099 0.6271541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8344307601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610656462E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039983 -0.000052479 -0.000118508 2 6 -0.000057658 0.000050547 -0.000098540 3 6 0.000193604 0.000158854 0.000072658 4 6 0.000373510 0.000142469 0.000142567 5 6 0.000450961 0.000034621 0.000226497 6 6 0.000223392 -0.000054542 0.000098791 7 1 0.000033638 0.000030182 0.000020889 8 1 -0.000024937 -0.000003189 -0.000020330 9 1 -0.000020349 0.000012333 -0.000021171 10 6 0.000265905 0.000292597 0.000199413 11 6 0.000481514 0.000228233 0.000156591 12 1 0.000054438 -0.000007019 0.000036780 13 1 0.000020963 -0.000012184 0.000012846 14 1 0.000054595 0.000013037 0.000026310 15 16 -0.000823641 -0.000491848 -0.000418395 16 8 -0.001088086 -0.000288180 -0.000062076 17 8 -0.000151471 -0.000108483 -0.000279457 18 1 0.000038946 0.000026241 0.000006649 19 1 0.000014659 0.000028811 0.000018486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088086 RMS 0.000251358 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 = 0.008574162 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.58110 # 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 2.535409 -1.196461 -0.265066 2 6 0 1.473267 -1.384408 0.542090 3 6 0 0.612807 -0.270343 0.973857 4 6 0 0.945569 1.082906 0.456854 5 6 0 2.128145 1.201179 -0.411609 6 6 0 2.874395 0.133804 -0.755286 7 1 0 -1.067265 0.277451 2.188746 8 1 0 3.171723 -2.022651 -0.580516 9 1 0 1.206426 -2.375205 0.910218 10 6 0 -0.433807 -0.501491 1.789281 11 6 0 0.201056 2.168192 0.731177 12 1 0 2.365986 2.202679 -0.771629 13 1 0 3.743966 0.221964 -1.404117 14 1 0 0.421897 3.152991 0.344020 15 16 0 -2.168552 -0.337794 -0.412962 16 8 0 -2.123706 1.068107 -0.529177 17 8 0 -1.830152 -1.452028 -1.206129 18 1 0 -0.696488 2.148469 1.334982 19 1 0 -0.679881 -1.482108 2.169243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 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 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467884 1.346956 7 H 4.601399 3.453629 2.144452 2.774834 4.222057 8 H 1.089493 2.133624 3.469109 3.959342 3.392737 9 H 2.130007 1.090139 2.187894 3.497445 3.922667 10 C 3.676897 2.443760 1.346754 2.487640 3.782407 11 C 4.214569 3.778259 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498028 2.186470 1.090498 13 H 2.184028 3.394735 3.962485 3.469217 2.134201 14 H 4.873977 4.661824 3.486023 2.138274 2.700339 15 S 4.783976 3.907732 3.108661 3.531673 4.563994 16 O 5.187040 4.483376 3.396920 3.223806 4.255557 17 O 4.473146 3.738104 3.480915 4.110478 4.831033 18 H 4.918726 4.221106 2.774043 2.145433 3.453475 19 H 4.042963 2.700596 2.137373 3.486211 4.663243 6 7 8 9 10 6 C 0.000000 7 H 4.921854 0.000000 8 H 2.183861 5.561322 0.000000 9 H 3.442551 3.720335 2.491782 0.000000 10 C 4.221685 1.080551 4.574901 2.640819 0.000000 11 C 3.673561 2.703340 5.301751 4.656746 2.941061 12 H 2.130491 4.925194 4.305712 5.013005 4.659361 13 H 1.088535 6.004972 2.458471 4.305874 5.308010 14 H 4.042117 3.726841 5.933261 5.612221 4.021970 15 S 5.076505 2.891409 5.602263 4.158404 2.808205 16 O 5.089702 3.021310 6.131639 5.001804 3.270267 17 O 4.985066 3.885650 5.073042 3.814707 3.438864 18 H 4.602098 2.089760 6.002536 4.925966 2.701421 19 H 4.878209 1.801804 4.763215 2.437400 1.080062 11 12 13 14 15 11 C 0.000000 12 H 2.635628 0.000000 13 H 4.571597 2.494415 0.000000 14 H 1.080967 2.434594 4.762673 0.000000 15 S 3.633740 5.210056 6.021095 4.412372 0.000000 16 O 2.864123 4.637173 5.992584 3.404307 1.411409 17 O 4.580934 5.581510 5.823422 5.355454 1.408952 18 H 1.081922 3.717458 5.561630 1.800515 3.376949 19 H 4.021042 5.612816 5.936598 5.101911 3.192707 16 17 18 19 16 O 0.000000 17 O 2.625933 0.000000 18 H 2.584419 4.550387 0.000000 19 H 3.983679 3.566114 3.725233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070598 0.7192513 0.6235890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4905128752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000533 0.000283 0.000201 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120825916329E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030850 -0.000043671 -0.000103462 2 6 -0.000059843 0.000047619 -0.000100824 3 6 0.000171574 0.000145144 0.000053425 4 6 0.000341951 0.000129925 0.000121060 5 6 0.000422494 0.000030823 0.000212802 6 6 0.000218800 -0.000050269 0.000106552 7 1 0.000030959 0.000027247 0.000018055 8 1 -0.000022302 -0.000001779 -0.000017707 9 1 -0.000019633 0.000013110 -0.000021646 10 6 0.000233477 0.000267971 0.000162551 11 6 0.000434364 0.000206675 0.000122094 12 1 0.000050533 -0.000008089 0.000035043 13 1 0.000020891 -0.000011450 0.000014580 14 1 0.000049156 0.000011206 0.000021913 15 16 -0.000754941 -0.000452663 -0.000351549 16 8 -0.000993452 -0.000275444 -0.000032572 17 8 -0.000140487 -0.000086978 -0.000258323 18 1 0.000035317 0.000024053 0.000003551 19 1 0.000011993 0.000026569 0.000014459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993452 RMS 0.000228944 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 = 0.009523519 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.84688 # 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 2.534567 -1.197957 -0.267652 2 6 0 1.471732 -1.383288 0.539136 3 6 0 0.617130 -0.266320 0.975237 4 6 0 0.954561 1.086593 0.460022 5 6 0 2.139476 1.202301 -0.405744 6 6 0 2.880791 0.132496 -0.752443 7 1 0 -1.058411 0.286595 2.193506 8 1 0 3.166270 -2.026309 -0.586646 9 1 0 1.199766 -2.374033 0.903662 10 6 0 -0.427659 -0.494285 1.793587 11 6 0 0.212788 2.173648 0.734250 12 1 0 2.382974 2.203972 -0.761452 13 1 0 3.751750 0.218732 -1.399692 14 1 0 0.437972 3.158572 0.350025 15 16 0 -2.176201 -0.342747 -0.416303 16 8 0 -2.143715 1.063376 -0.529613 17 8 0 -1.832980 -1.453841 -1.211434 18 1 0 -0.686631 2.155357 1.335294 19 1 0 -0.676401 -1.474147 2.173636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871428 2.524686 1.486499 0.000000 5 C 2.436473 2.832658 2.526162 1.472062 0.000000 6 C 1.457738 2.439514 2.875429 2.467942 1.346934 7 H 4.601162 3.453561 2.144140 2.774350 4.221505 8 H 1.089482 2.133616 3.469171 3.959460 3.392779 9 H 2.129982 1.090147 2.187931 3.497552 3.922724 10 C 3.676771 2.443699 1.346570 2.487590 3.782281 11 C 4.214521 3.778202 2.484958 1.344291 2.440334 12 H 3.440922 3.923051 3.498090 2.186527 1.090488 13 H 2.184046 3.394703 3.962500 3.469293 2.134190 14 H 4.874071 4.661857 3.486097 2.138237 2.700611 15 S 4.790075 3.911906 3.121686 3.551426 4.583924 16 O 5.202747 4.494424 3.413932 3.252573 4.287234 17 O 4.475675 3.740400 3.492102 4.125282 4.846095 18 H 4.918360 4.220712 2.773798 2.145196 3.453464 19 H 4.043078 2.700800 2.137342 3.486244 4.663233 6 7 8 9 10 6 C 0.000000 7 H 4.921350 0.000000 8 H 2.183901 5.561178 0.000000 9 H 3.442560 3.720485 2.491799 0.000000 10 C 4.221489 1.080536 4.574815 2.640820 0.000000 11 C 3.673527 2.703025 5.301647 4.656633 2.941129 12 H 2.130474 4.924555 4.305739 5.013055 4.659236 13 H 1.088548 6.004443 2.458463 4.305867 5.307815 14 H 4.042268 3.726370 5.933291 5.612179 4.022009 15 S 5.090385 2.908029 5.604051 4.155188 2.822053 16 O 5.114867 3.032598 6.143724 5.004890 3.281527 17 O 4.994675 3.901627 5.070560 3.810241 3.453379 18 H 4.601860 2.089741 6.002085 4.925461 2.701426 19 H 4.878202 1.801816 4.763418 2.437751 1.080017 11 12 13 14 15 11 C 0.000000 12 H 2.635859 0.000000 13 H 4.571615 2.494410 0.000000 14 H 1.080930 2.435091 4.762908 0.000000 15 S 3.655583 5.233640 6.035141 4.436259 0.000000 16 O 2.895369 4.673930 6.018885 3.439290 1.411055 17 O 4.596687 5.599674 5.832852 5.373056 1.408746 18 H 1.081916 3.717685 5.561465 1.800535 3.395208 19 H 4.021057 5.612760 5.936585 5.101908 3.199570 16 17 18 19 16 O 0.000000 17 O 2.626370 0.000000 18 H 2.606414 4.563578 0.000000 19 H 3.987428 3.577259 3.725080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043944 0.7150237 0.6199968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1545626309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121933962238E-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 -0.000022693 -0.000035630 -0.000090275 2 6 -0.000060355 0.000044829 -0.000101922 3 6 0.000152098 0.000132201 0.000037099 4 6 0.000312688 0.000118127 0.000101894 5 6 0.000395400 0.000027443 0.000200520 6 6 0.000213231 -0.000046609 0.000112458 7 1 0.000028507 0.000024437 0.000015472 8 1 -0.000019883 -0.000000498 -0.000015435 9 1 -0.000018684 0.000013935 -0.000021944 10 6 0.000205253 0.000244830 0.000131236 11 6 0.000390157 0.000186439 0.000091019 12 1 0.000046775 -0.000009135 0.000033546 13 1 0.000020520 -0.000010830 0.000016047 14 1 0.000044081 0.000009508 0.000018063 15 16 -0.000692534 -0.000415009 -0.000294805 16 8 -0.000905269 -0.000262370 -0.000006715 17 8 -0.000130975 -0.000068085 -0.000237838 18 1 0.000031886 0.000021903 0.000000487 19 1 0.000009796 0.000024514 0.000011094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905269 RMS 0.000208583 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 = 0.010664088 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.11265 # 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 2.533884 -1.199391 -0.270108 2 6 0 1.470041 -1.382140 0.535886 3 6 0 0.621331 -0.262289 0.976273 4 6 0 0.963558 1.090257 0.462943 5 6 0 2.151113 1.203412 -0.399678 6 6 0 2.887617 0.131220 -0.749170 7 1 0 -1.049590 0.295758 2.198039 8 1 0 3.161019 -2.029869 -0.592533 9 1 0 1.192710 -2.372825 0.896530 10 6 0 -0.421744 -0.487082 1.797409 11 6 0 0.224312 2.179039 0.736689 12 1 0 2.400413 2.205224 -0.750912 13 1 0 3.760233 0.215545 -1.394456 14 1 0 0.453832 3.164021 0.355287 15 16 0 -2.183903 -0.347755 -0.419354 16 8 0 -2.163697 1.058526 -0.529530 17 8 0 -1.835869 -1.455447 -1.216805 18 1 0 -0.677097 2.162228 1.334783 19 1 0 -0.673291 -1.466216 2.177367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871546 2.524795 1.486609 0.000000 5 C 2.436548 2.832705 2.526213 1.472144 0.000000 6 C 1.457791 2.439497 2.875422 2.467990 1.346914 7 H 4.600925 3.453497 2.143853 2.773906 4.220957 8 H 1.089472 2.133609 3.469223 3.959552 3.392818 9 H 2.129962 1.090154 2.187967 3.497634 3.922775 10 C 3.676649 2.443649 1.346404 2.487541 3.782137 11 C 4.214446 3.778115 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498130 2.186584 1.090478 13 H 2.184065 3.394672 3.962498 3.469359 2.134182 14 H 4.874126 4.661853 3.486155 2.138202 2.700874 15 S 4.796360 3.915832 3.134392 3.571111 4.604223 16 O 5.218501 4.505110 3.430507 3.281118 4.319195 17 O 4.478452 3.742504 3.503005 4.139921 4.861404 18 H 4.917983 4.220306 2.773576 2.144988 3.453470 19 H 4.043179 2.701000 2.137315 3.486270 4.663189 6 7 8 9 10 6 C 0.000000 7 H 4.920845 0.000000 8 H 2.183939 5.561031 0.000000 9 H 3.442568 3.720642 2.491819 0.000000 10 C 4.221284 1.080525 4.574736 2.640847 0.000000 11 C 3.673491 2.702798 5.301508 4.656481 2.941210 12 H 2.130461 4.923910 4.305766 5.013097 4.659080 13 H 1.088561 6.003904 2.458460 4.305863 5.307601 14 H 4.042402 3.725983 5.933272 5.612090 4.022053 15 S 5.104753 2.924298 5.606040 4.151382 2.835252 16 O 5.140419 3.043466 6.155872 5.007324 3.292105 17 O 5.004748 3.917411 5.068388 3.805267 3.467415 18 H 4.601634 2.089898 6.001613 4.924932 2.701495 19 H 4.878164 1.801827 4.763610 2.438123 1.079975 11 12 13 14 15 11 C 0.000000 12 H 2.636106 0.000000 13 H 4.571633 2.494411 0.000000 14 H 1.080896 2.435599 4.763129 0.000000 15 S 3.677040 5.257716 6.049867 4.459853 0.000000 16 O 2.925996 4.711159 6.045797 3.473826 1.410736 17 O 4.611938 5.618153 5.842956 5.390147 1.408558 18 H 1.081913 3.717934 5.561315 1.800556 3.412840 19 H 4.021086 5.612659 5.936529 5.101909 3.205599 16 17 18 19 16 O 0.000000 17 O 2.626762 0.000000 18 H 2.627509 4.576125 0.000000 19 H 3.990355 3.587772 3.724993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021700 0.7108269 0.6163820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8268460589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122944360799E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015400 -0.000028266 -0.000078699 2 6 -0.000059475 0.000042134 -0.000102111 3 6 0.000134902 0.000119975 0.000023280 4 6 0.000285544 0.000107060 0.000084733 5 6 0.000369631 0.000024451 0.000189569 6 6 0.000206968 -0.000043466 0.000116919 7 1 0.000026274 0.000021766 0.000013147 8 1 -0.000017658 0.000000676 -0.000013468 9 1 -0.000017550 0.000014798 -0.000022116 10 6 0.000180761 0.000223077 0.000104745 11 6 0.000348596 0.000167374 0.000062789 12 1 0.000043150 -0.000010185 0.000032272 13 1 0.000019891 -0.000010315 0.000017315 14 1 0.000039325 0.000007940 0.000014655 15 16 -0.000635827 -0.000379064 -0.000246469 16 8 -0.000823042 -0.000249021 0.000015912 17 8 -0.000122782 -0.000051354 -0.000218224 18 1 0.000028687 0.000019799 -0.000002546 19 1 0.000008005 0.000022622 0.000008296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823042 RMS 0.000190050 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 = 0.012028387 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.37842 # 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 2.533375 -1.200761 -0.272437 2 6 0 1.468215 -1.380964 0.532341 3 6 0 0.625413 -0.258262 0.976968 4 6 0 0.972541 1.093885 0.465607 5 6 0 2.163055 1.204512 -0.393386 6 6 0 2.894876 0.129980 -0.745453 7 1 0 -1.040806 0.304907 2.202336 8 1 0 3.155993 -2.033324 -0.598189 9 1 0 1.185292 -2.371583 0.888820 10 6 0 -0.416043 -0.479903 1.800765 11 6 0 0.235567 2.184335 0.738433 12 1 0 2.418303 2.206437 -0.739959 13 1 0 3.769423 0.212411 -1.388387 14 1 0 0.469411 3.169317 0.359757 15 16 0 -2.191662 -0.352801 -0.422124 16 8 0 -2.183605 1.053575 -0.528901 17 8 0 -1.838834 -1.456837 -1.222231 18 1 0 -0.667996 2.169028 1.333307 19 1 0 -0.670508 -1.458334 2.180476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871639 2.524881 1.486704 0.000000 5 C 2.436618 2.832748 2.526247 1.472220 0.000000 6 C 1.457841 2.439482 2.875401 2.468026 1.346898 7 H 4.600686 3.453438 2.143589 2.773496 4.220402 8 H 1.089463 2.133604 3.469265 3.959616 3.392853 9 H 2.129946 1.090160 2.188003 3.497690 3.922822 10 C 3.676529 2.443612 1.346253 2.487493 3.781970 11 C 4.214339 3.777996 2.484987 1.344115 2.440548 12 H 3.441049 3.923120 3.498148 2.186640 1.090467 13 H 2.184082 3.394643 3.962479 3.469415 2.134176 14 H 4.874136 4.661808 3.486200 2.138168 2.701132 15 S 4.802855 3.919544 3.146793 3.590703 4.624891 16 O 5.234282 4.515419 3.446613 3.309370 4.351391 17 O 4.481505 3.744443 3.513626 4.154372 4.876974 18 H 4.917587 4.219880 2.773377 2.144806 3.453492 19 H 4.043265 2.701199 2.137292 3.486289 4.663110 6 7 8 9 10 6 C 0.000000 7 H 4.920331 0.000000 8 H 2.183976 5.560880 0.000000 9 H 3.442578 3.720811 2.491843 0.000000 10 C 4.221063 1.080517 4.574663 2.640903 0.000000 11 C 3.673448 2.702664 5.301329 4.656284 2.941311 12 H 2.130453 4.923247 4.305794 5.013134 4.658887 13 H 1.088573 6.003345 2.458462 4.305860 5.307364 14 H 4.042517 3.725681 5.933200 5.611949 4.022107 15 S 5.119619 2.940211 5.608259 4.147032 2.847844 16 O 5.166324 3.053874 6.168067 5.009103 3.301996 17 O 5.015308 3.932970 5.066563 3.799820 3.480983 18 H 4.601415 2.090250 6.001110 4.924367 2.701635 19 H 4.878091 1.801838 4.763791 2.438522 1.079935 11 12 13 14 15 11 C 0.000000 12 H 2.636374 0.000000 13 H 4.571650 2.494418 0.000000 14 H 1.080864 2.436123 4.763337 0.000000 15 S 3.698026 5.282282 6.065284 4.483076 0.000000 16 O 2.955867 4.748810 6.073287 3.507788 1.410447 17 O 4.626605 5.636965 5.853763 5.406661 1.408387 18 H 1.081913 3.718209 5.561173 1.800576 3.429682 19 H 4.021132 5.612509 5.936427 5.101921 3.210863 16 17 18 19 16 O 0.000000 17 O 2.627117 0.000000 18 H 2.647476 4.587868 0.000000 19 H 3.992478 3.597694 3.724977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003958 0.7066611 0.6127495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5076616407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123865751117E-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=1.45D-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=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 -0.000008837 -0.000021482 -0.000068484 2 6 -0.000057462 0.000039496 -0.000101662 3 6 0.000119726 0.000108415 0.000011619 4 6 0.000260337 0.000096744 0.000069261 5 6 0.000345126 0.000021838 0.000179860 6 6 0.000200282 -0.000040799 0.000120290 7 1 0.000024245 0.000019234 0.000011067 8 1 -0.000015612 0.000001747 -0.000011769 9 1 -0.000016267 0.000015695 -0.000022203 10 6 0.000159577 0.000202650 0.000082417 11 6 0.000309483 0.000149338 0.000036941 12 1 0.000039643 -0.000011251 0.000031215 13 1 0.000019045 -0.000009894 0.000018454 14 1 0.000034853 0.000006496 0.000011611 15 16 -0.000584273 -0.000344988 -0.000205139 16 8 -0.000746423 -0.000235442 0.000035697 17 8 -0.000115785 -0.000036414 -0.000199617 18 1 0.000025774 0.000017749 -0.000005550 19 1 0.000006570 0.000020869 0.000005991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746423 RMS 0.000173170 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 = 0.013650307 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.64419 # 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 2.533059 -1.202062 -0.274638 2 6 0 1.466275 -1.379767 0.528499 3 6 0 0.629380 -0.254257 0.977322 4 6 0 0.981485 1.097463 0.467996 5 6 0 2.175302 1.205601 -0.386841 6 6 0 2.902580 0.128781 -0.741272 7 1 0 -1.032060 0.314009 2.206392 8 1 0 3.151217 -2.036661 -0.603627 9 1 0 1.177545 -2.370307 0.880526 10 6 0 -0.410533 -0.472773 1.803673 11 6 0 0.246484 2.189505 0.739405 12 1 0 2.436645 2.207616 -0.728544 13 1 0 3.779335 0.209342 -1.381447 14 1 0 0.484631 3.174435 0.363370 15 16 0 -2.199487 -0.357864 -0.424619 16 8 0 -2.203389 1.048543 -0.527693 17 8 0 -1.841894 -1.458000 -1.227702 18 1 0 -0.659444 2.175695 1.330714 19 1 0 -0.668009 -1.450523 2.183000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467738 1.472619 0.000000 4 C 2.871707 2.524945 1.486788 0.000000 5 C 2.436683 2.832789 2.526263 1.472291 0.000000 6 C 1.457888 2.439469 2.875365 2.468052 1.346883 7 H 4.600441 3.453387 2.143344 2.773118 4.219831 8 H 1.089453 2.133600 3.469297 3.959652 3.392885 9 H 2.129934 1.090165 2.188040 3.497721 3.922864 10 C 3.676408 2.443587 1.346115 2.487446 3.781777 11 C 4.214195 3.777839 2.484993 1.344041 2.440663 12 H 3.441110 3.923148 3.498143 2.186696 1.090457 13 H 2.184101 3.394615 3.962441 3.469462 2.134173 14 H 4.874098 4.661721 3.486233 2.138135 2.701387 15 S 4.809590 3.923077 3.158902 3.610169 4.645926 16 O 5.250066 4.525336 3.462216 3.337246 4.383770 17 O 4.484868 3.746244 3.523964 4.168603 4.892819 18 H 4.917161 4.219424 2.773197 2.144648 3.453529 19 H 4.043335 2.701398 2.137272 3.486302 4.662993 6 7 8 9 10 6 C 0.000000 7 H 4.919800 0.000000 8 H 2.184012 5.560726 0.000000 9 H 3.442590 3.720998 2.491870 0.000000 10 C 4.220821 1.080511 4.574594 2.640990 0.000000 11 C 3.673395 2.702630 5.301103 4.656037 2.941438 12 H 2.130449 4.922552 4.305823 5.013165 4.658651 13 H 1.088584 6.002756 2.458469 4.305860 5.307096 14 H 4.042612 3.725469 5.933067 5.611750 4.022178 15 S 5.134996 2.955761 5.610743 4.142182 2.859868 16 O 5.192542 3.063784 6.180296 5.010223 3.311193 17 O 5.026382 3.948272 5.065123 3.793935 3.494095 18 H 4.601195 2.090821 6.000563 4.923752 2.701856 19 H 4.877979 1.801847 4.763963 2.438957 1.079898 11 12 13 14 15 11 C 0.000000 12 H 2.636666 0.000000 13 H 4.571662 2.494434 0.000000 14 H 1.080834 2.436672 4.763532 0.000000 15 S 3.718443 5.307333 6.081411 4.505835 0.000000 16 O 2.984830 4.786826 6.101323 3.541025 1.410185 17 O 4.640596 5.656129 5.865312 5.422516 1.408231 18 H 1.081916 3.718512 5.561036 1.800595 3.445555 19 H 4.021202 5.612303 5.936271 5.101947 3.215432 16 17 18 19 16 O 0.000000 17 O 2.627442 0.000000 18 H 2.666067 4.598633 0.000000 19 H 3.993817 3.607069 3.725040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990847 0.7025265 0.6091046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1973777191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124706092525E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002890 -0.000015210 -0.000059405 2 6 -0.000054536 0.000036883 -0.000100818 3 6 0.000106314 0.000097477 0.000001757 4 6 0.000236920 0.000087243 0.000055220 5 6 0.000321818 0.000019599 0.000171330 6 6 0.000193408 -0.000038574 0.000122868 7 1 0.000022416 0.000016854 0.000009224 8 1 -0.000013710 0.000002731 -0.000010290 9 1 -0.000014868 0.000016629 -0.000022247 10 6 0.000141336 0.000183490 0.000063687 11 6 0.000272717 0.000132192 0.000013119 12 1 0.000036234 -0.000012347 0.000030363 13 1 0.000018007 -0.000009566 0.000019525 14 1 0.000030638 0.000005174 0.000008867 15 16 -0.000537390 -0.000312890 -0.000169632 16 8 -0.000675178 -0.000221682 0.000052988 17 8 -0.000109871 -0.000022988 -0.000182121 18 1 0.000023204 0.000015753 -0.000008542 19 1 0.000005431 0.000019232 0.000004106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675178 RMS 0.000157814 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 = 0.015580012 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 6.90995 # 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 2.532957 -1.203291 -0.276712 2 6 0 1.464244 -1.378553 0.524354 3 6 0 0.633235 -0.250294 0.977330 4 6 0 0.990363 1.100973 0.470090 5 6 0 2.187851 1.206678 -0.380018 6 6 0 2.910740 0.127632 -0.736601 7 1 0 -1.023348 0.323024 2.210209 8 1 0 3.146726 -2.039868 -0.608852 9 1 0 1.169502 -2.369004 0.871633 10 6 0 -0.405193 -0.465720 1.806150 11 6 0 0.256983 2.194511 0.739521 12 1 0 2.455431 2.208764 -0.716611 13 1 0 3.789992 0.206354 -1.373590 14 1 0 0.499401 3.179341 0.366043 15 16 0 -2.207381 -0.362924 -0.426842 16 8 0 -2.222990 1.043455 -0.525871 17 8 0 -1.845069 -1.458922 -1.233208 18 1 0 -0.651568 2.182165 1.326836 19 1 0 -0.665746 -1.442809 2.184976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472662 0.000000 4 C 2.871749 2.524986 1.486860 0.000000 5 C 2.436744 2.832829 2.526261 1.472357 0.000000 6 C 1.457934 2.439458 2.875312 2.468065 1.346871 7 H 4.600187 3.453344 2.143117 2.772769 4.219232 8 H 1.089444 2.133598 3.469321 3.959658 3.392914 9 H 2.129928 1.090169 2.188079 3.497723 3.922903 10 C 3.676283 2.443575 1.345988 2.487400 3.781551 11 C 4.214005 3.777639 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498114 2.186753 1.090445 13 H 2.184119 3.394588 3.962382 3.469499 2.134172 14 H 4.874007 4.661585 3.486255 2.138103 2.701642 15 S 4.816593 3.926462 3.170723 3.629469 4.667324 16 O 5.265831 4.534841 3.477272 3.364652 4.416269 17 O 4.488580 3.747938 3.534014 4.182578 4.908951 18 H 4.916694 4.218927 2.773036 2.144511 3.453582 19 H 4.043388 2.701602 2.137254 3.486310 4.662831 6 7 8 9 10 6 C 0.000000 7 H 4.919240 0.000000 8 H 2.184047 5.560564 0.000000 9 H 3.442603 3.721209 2.491903 0.000000 10 C 4.220553 1.080507 4.574528 2.641114 0.000000 11 C 3.673329 2.702709 5.300819 4.655729 2.941599 12 H 2.130450 4.921809 4.305853 5.013192 4.658365 13 H 1.088594 6.002122 2.458481 4.305864 5.306789 14 H 4.042686 3.725353 5.932865 5.611487 4.022271 15 S 5.150899 2.970942 5.613531 4.136875 2.871359 16 O 5.219034 3.073157 6.192544 5.010678 3.319686 17 O 5.038005 3.963291 5.064123 3.787644 3.506764 18 H 4.600969 2.091644 5.999957 4.923073 2.702172 19 H 4.877823 1.801855 4.764126 2.439436 1.079861 11 12 13 14 15 11 C 0.000000 12 H 2.636986 0.000000 13 H 4.571669 2.494458 0.000000 14 H 1.080806 2.437255 4.763713 0.000000 15 S 3.738177 5.332857 6.098270 4.528021 0.000000 16 O 3.012709 4.825137 6.129871 3.573364 1.409947 17 O 4.653800 5.675658 5.877650 5.437612 1.408086 18 H 1.081923 3.718848 5.560898 1.800614 3.460263 19 H 4.021302 5.612036 5.936054 5.101995 3.219376 16 17 18 19 16 O 0.000000 17 O 2.627744 0.000000 18 H 2.683012 4.608230 0.000000 19 H 3.994397 3.615944 3.725190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982536 0.6984243 0.6054533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8964683383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125472866404E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-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 0.000002529 -0.000009376 -0.000051263 2 6 -0.000050861 0.000034279 -0.000099788 3 6 0.000094459 0.000087142 -0.000006582 4 6 0.000215171 0.000078654 0.000042393 5 6 0.000299618 0.000017750 0.000163915 6 6 0.000186583 -0.000036784 0.000124932 7 1 0.000020769 0.000014621 0.000007595 8 1 -0.000011936 0.000003619 -0.000009008 9 1 -0.000013376 0.000017602 -0.000022285 10 6 0.000125702 0.000165556 0.000048030 11 6 0.000238229 0.000115784 -0.000008969 12 1 0.000032910 -0.000013477 0.000029706 13 1 0.000016786 -0.000009328 0.000020586 14 1 0.000026675 0.000003973 0.000006377 15 16 -0.000494772 -0.000282846 -0.000139012 16 8 -0.000609134 -0.000207843 0.000068104 17 8 -0.000104946 -0.000010821 -0.000165768 18 1 0.000021047 0.000013802 -0.000011546 19 1 0.000004549 0.000017693 0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609134 RMS 0.000143889 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 = 0.017881517 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.17570 # 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 2.533098 -1.204440 -0.278652 2 6 0 1.462144 -1.377332 0.519899 3 6 0 0.636978 -0.246394 0.976988 4 6 0 0.999139 1.104394 0.471863 5 6 0 2.200694 1.207743 -0.372889 6 6 0 2.919371 0.126540 -0.731409 7 1 0 -1.014669 0.331907 2.213786 8 1 0 3.142560 -2.042926 -0.613864 9 1 0 1.161201 -2.367682 0.862120 10 6 0 -0.400000 -0.458779 1.808213 11 6 0 0.266975 2.199310 0.738681 12 1 0 2.474647 2.209884 -0.704108 13 1 0 3.801419 0.203466 -1.364756 14 1 0 0.513613 3.183999 0.367679 15 16 0 -2.215347 -0.367956 -0.428789 16 8 0 -2.242342 1.038338 -0.523398 17 8 0 -1.848382 -1.459582 -1.238740 18 1 0 -0.644502 2.188364 1.321495 19 1 0 -0.663669 -1.435225 2.186442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467743 1.472701 0.000000 4 C 2.871762 2.525004 1.486924 0.000000 5 C 2.436802 2.832868 2.526240 1.472420 0.000000 6 C 1.457980 2.439449 2.875242 2.468066 1.346861 7 H 4.599919 3.453310 2.142905 2.772446 4.218594 8 H 1.089436 2.133597 3.469334 3.959632 3.392938 9 H 2.129927 1.090172 2.188120 3.497697 3.922940 10 C 3.676150 2.443578 1.345870 2.487355 3.781284 11 C 4.213763 3.777388 2.484988 1.343911 2.440914 12 H 3.441227 3.923197 3.498059 2.186811 1.090433 13 H 2.184139 3.394563 3.962301 3.469527 2.134173 14 H 4.873855 4.661397 3.486269 2.138070 2.701901 15 S 4.823896 3.929731 3.182254 3.648548 4.689069 16 O 5.281551 4.543913 3.491730 3.391475 4.448811 17 O 4.492686 3.749554 3.543767 4.196249 4.925377 18 H 4.916170 4.218376 2.772891 2.144393 3.453649 19 H 4.043423 2.701814 2.137237 3.486313 4.662620 6 7 8 9 10 6 C 0.000000 7 H 4.918640 0.000000 8 H 2.184082 5.560395 0.000000 9 H 3.442621 3.721451 2.491943 0.000000 10 C 4.220249 1.080505 4.574463 2.641279 0.000000 11 C 3.673247 2.702914 5.300466 4.655352 2.941801 12 H 2.130457 4.920999 4.305885 5.013215 4.658017 13 H 1.088603 6.001430 2.458498 4.305872 5.306433 14 H 4.042737 3.725344 5.932582 5.611150 4.022394 15 S 5.167342 2.985739 5.616666 4.131153 2.882345 16 O 5.245753 3.081948 6.204800 5.010463 3.327461 17 O 5.050211 3.977995 5.063622 3.780985 3.518997 18 H 4.600730 2.092760 5.999272 4.922311 2.702599 19 H 4.877616 1.801861 4.764283 2.439971 1.079826 11 12 13 14 15 11 C 0.000000 12 H 2.637341 0.000000 13 H 4.571666 2.494493 0.000000 14 H 1.080779 2.437885 4.763883 0.000000 15 S 3.757095 5.358834 6.115883 4.549502 0.000000 16 O 3.039305 4.863658 6.158891 3.604603 1.409732 17 O 4.666092 5.695559 5.890828 5.451829 1.407952 18 H 1.081935 3.719223 5.560753 1.800634 3.473590 19 H 4.021437 5.611696 5.935767 5.102070 3.222763 16 17 18 19 16 O 0.000000 17 O 2.628026 0.000000 18 H 2.698015 4.616453 0.000000 19 H 3.994241 3.624364 3.725439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979233 0.6943570 0.6018032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6055528646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126173233259E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-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=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007492 -0.000003934 -0.000043887 2 6 -0.000046567 0.000031662 -0.000098749 3 6 0.000083972 0.000077406 -0.000013652 4 6 0.000194959 0.000071109 0.000030604 5 6 0.000278469 0.000016310 0.000157602 6 6 0.000179965 -0.000035415 0.000126669 7 1 0.000019298 0.000012542 0.000006165 8 1 -0.000010265 0.000004414 -0.000007888 9 1 -0.000011805 0.000018618 -0.000022338 10 6 0.000112364 0.000148816 0.000034986 11 6 0.000206031 0.000099941 -0.000029564 12 1 0.000029653 -0.000014640 0.000029236 13 1 0.000015383 -0.000009182 0.000021687 14 1 0.000022953 0.000002887 0.000004097 15 16 -0.000456080 -0.000254927 -0.000112480 16 8 -0.000548160 -0.000193979 0.000081336 17 8 -0.000100923 0.000000253 -0.000150596 18 1 0.000019382 0.000011884 -0.000014590 19 1 0.000003879 0.000016234 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548160 RMS 0.000131327 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 = 0.020631628 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.44145 # 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 2.533509 -1.205505 -0.280449 2 6 0 1.460001 -1.376114 0.515127 3 6 0 0.640608 -0.242587 0.976286 4 6 0 1.007771 1.107703 0.473282 5 6 0 2.213813 1.208795 -0.365429 6 6 0 2.928484 0.125517 -0.725659 7 1 0 -1.006021 0.340605 2.217127 8 1 0 3.138771 -2.045817 -0.618658 9 1 0 1.152683 -2.366352 0.851967 10 6 0 -0.394934 -0.451991 1.809876 11 6 0 0.276359 2.203855 0.736779 12 1 0 2.494264 2.210980 -0.690985 13 1 0 3.813641 0.200703 -1.354879 14 1 0 0.527144 3.188365 0.368168 15 16 0 -2.223381 -0.372933 -0.430454 16 8 0 -2.261369 1.033228 -0.520236 17 8 0 -1.851854 -1.459958 -1.244286 18 1 0 -0.638385 2.194214 1.314507 19 1 0 -0.661724 -1.427811 2.187435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467726 1.472738 0.000000 4 C 2.871745 2.524997 1.486978 0.000000 5 C 2.436857 2.832907 2.526199 1.472479 0.000000 6 C 1.458025 2.439444 2.875151 2.468054 1.346852 7 H 4.599632 3.453287 2.142705 2.772146 4.217900 8 H 1.089427 2.133597 3.469337 3.959569 3.392959 9 H 2.129933 1.090174 2.188163 3.497637 3.922974 10 C 3.676007 2.443597 1.345760 2.487310 3.780969 11 C 4.213456 3.777077 2.484979 1.343853 2.441052 12 H 3.441286 3.923219 3.497974 2.186870 1.090420 13 H 2.184160 3.394538 3.962193 3.469543 2.134176 14 H 4.873633 4.661147 3.486275 2.138038 2.702169 15 S 4.831530 3.932912 3.193484 3.667337 4.711134 16 O 5.297195 4.552526 3.505531 3.417586 4.481299 17 O 4.497237 3.751126 3.553209 4.209557 4.942093 18 H 4.915576 4.217756 2.772762 2.144293 3.453733 19 H 4.043438 2.702037 2.137220 3.486311 4.662351 6 7 8 9 10 6 C 0.000000 7 H 4.917985 0.000000 8 H 2.184116 5.560214 0.000000 9 H 3.442642 3.721731 2.491992 0.000000 10 C 4.219901 1.080503 4.574399 2.641494 0.000000 11 C 3.673143 2.703263 5.300030 4.654891 2.942055 12 H 2.130471 4.920103 4.305919 5.013234 4.657595 13 H 1.088611 6.000662 2.458520 4.305884 5.306014 14 H 4.042762 3.725451 5.932207 5.610726 4.022555 15 S 5.184333 3.000132 5.620198 4.125062 2.892845 16 O 5.272638 3.090110 6.217050 5.009574 3.334498 17 O 5.063036 3.992348 5.063692 3.773999 3.530796 18 H 4.600471 2.094217 5.998490 4.921446 2.703157 19 H 4.877349 1.801865 4.764436 2.440575 1.079793 11 12 13 14 15 11 C 0.000000 12 H 2.637738 0.000000 13 H 4.571653 2.494539 0.000000 14 H 1.080753 2.438575 4.764040 0.000000 15 S 3.775045 5.385226 6.134268 4.570123 0.000000 16 O 3.064395 4.902275 6.188333 3.634512 1.409536 17 O 4.677332 5.715826 5.904901 5.465029 1.407827 18 H 1.081952 3.719646 5.560597 1.800654 3.485304 19 H 4.021617 5.611271 5.935397 5.102178 3.225660 16 17 18 19 16 O 0.000000 17 O 2.628293 0.000000 18 H 2.710765 4.623083 0.000000 19 H 3.993376 3.632375 3.725803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981176 0.6903295 0.5981638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3254230803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126814145019E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012035 0.000001137 -0.000037121 2 6 -0.000041717 0.000029035 -0.000097837 3 6 0.000074684 0.000068286 -0.000019671 4 6 0.000176180 0.000064777 0.000019716 5 6 0.000258292 0.000015294 0.000152375 6 6 0.000173699 -0.000034437 0.000128240 7 1 0.000017987 0.000010623 0.000004910 8 1 -0.000008682 0.000005106 -0.000006916 9 1 -0.000010174 0.000019666 -0.000022427 10 6 0.000101045 0.000133239 0.000024139 11 6 0.000176159 0.000084468 -0.000048861 12 1 0.000026446 -0.000015825 0.000028941 13 1 0.000013789 -0.000009125 0.000022869 14 1 0.000019477 0.000001914 0.000002000 15 16 -0.000421050 -0.000229147 -0.000089416 16 8 -0.000492116 -0.000180211 0.000092974 17 8 -0.000097724 0.000010386 -0.000136609 18 1 0.000018287 0.000009975 -0.000017711 19 1 0.000003383 0.000014839 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492116 RMS 0.000120085 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 = 0.023924429 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.70718 # 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 2.534226 -1.206476 -0.282091 2 6 0 1.457845 -1.374911 0.510032 3 6 0 0.644121 -0.238903 0.975215 4 6 0 1.016208 1.110872 0.474313 5 6 0 2.227182 1.209832 -0.357619 6 6 0 2.938087 0.124577 -0.719316 7 1 0 -0.997407 0.349058 2.220232 8 1 0 3.135416 -2.048517 -0.623219 9 1 0 1.143997 -2.365029 0.841158 10 6 0 -0.389977 -0.445403 1.811153 11 6 0 0.285027 2.208091 0.733704 12 1 0 2.514233 2.212056 -0.677201 13 1 0 3.826676 0.198091 -1.343891 14 1 0 0.539859 3.192392 0.367390 15 16 0 -2.231475 -0.377822 -0.431828 16 8 0 -2.279978 1.028164 -0.516346 17 8 0 -1.855506 -1.460025 -1.249832 18 1 0 -0.633359 2.199624 1.305687 19 1 0 -0.659860 -1.420616 2.187989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467694 1.472772 0.000000 4 C 2.871695 2.524963 1.487025 0.000000 5 C 2.436909 2.832948 2.526135 1.472536 0.000000 6 C 1.458071 2.439442 2.875036 2.468025 1.346844 7 H 4.599320 3.453277 2.142518 2.771865 4.217134 8 H 1.089417 2.133599 3.469329 3.959465 3.392974 9 H 2.129946 1.090173 2.188209 3.497541 3.923007 10 C 3.675849 2.443634 1.345657 2.487265 3.780594 11 C 4.213075 3.776696 2.484966 1.343799 2.441203 12 H 3.441347 3.923240 3.497856 2.186932 1.090405 13 H 2.184183 3.394514 3.962054 3.469549 2.134182 14 H 4.873333 4.660827 3.486274 2.138005 2.702451 15 S 4.839524 3.936035 3.204391 3.685749 4.733473 16 O 5.312726 4.560652 3.518604 3.442831 4.513611 17 O 4.502283 3.752687 3.562318 4.222431 4.959084 18 H 4.914891 4.217049 2.772649 2.144209 3.453834 19 H 4.043432 2.702278 2.137202 3.486305 4.662015 6 7 8 9 10 6 C 0.000000 7 H 4.917260 0.000000 8 H 2.184150 5.560019 0.000000 9 H 3.442670 3.722059 2.492053 0.000000 10 C 4.219497 1.080503 4.574334 2.641766 0.000000 11 C 3.673013 2.703776 5.299497 4.654331 2.942372 12 H 2.130491 4.919095 4.305957 5.013249 4.657084 13 H 1.088618 5.999795 2.458548 4.305902 5.305521 14 H 4.042761 3.725689 5.931724 5.610202 4.022760 15 S 5.201867 3.014084 5.624177 4.118653 2.902868 16 O 5.299610 3.097585 6.229276 5.008012 3.340772 17 O 5.076508 4.006302 5.064411 3.766735 3.542154 18 H 4.600183 2.096072 5.997587 4.920451 2.703868 19 H 4.877014 1.801867 4.764585 2.441264 1.079760 11 12 13 14 15 11 C 0.000000 12 H 2.638187 0.000000 13 H 4.571627 2.494601 0.000000 14 H 1.080729 2.439341 4.764188 0.000000 15 S 3.791858 5.411970 6.153432 4.589713 0.000000 16 O 3.087734 4.940844 6.218124 3.662834 1.409359 17 O 4.687362 5.736436 5.919914 5.477058 1.407710 18 H 1.081975 3.720126 5.560423 1.800675 3.495163 19 H 4.021849 5.610747 5.934930 5.102328 3.228131 16 17 18 19 16 O 0.000000 17 O 2.628548 0.000000 18 H 2.720934 4.627888 0.000000 19 H 3.991833 3.640018 3.726298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988618 0.6863489 0.5945470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0570661727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127402415163E-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 0.000016204 0.000005856 -0.000030823 2 6 -0.000036405 0.000026416 -0.000097153 3 6 0.000066493 0.000059782 -0.000024822 4 6 0.000158691 0.000059840 0.000009649 5 6 0.000239021 0.000014709 0.000148221 6 6 0.000167870 -0.000033808 0.000129745 7 1 0.000016813 0.000008870 0.000003803 8 1 -0.000007176 0.000005685 -0.000006066 9 1 -0.000008491 0.000020730 -0.000022560 10 6 0.000091465 0.000118802 0.000015115 11 6 0.000148698 0.000069146 -0.000067040 12 1 0.000023297 -0.000017005 0.000028814 13 1 0.000011995 -0.000009147 0.000024159 14 1 0.000016250 0.000001040 0.000000052 15 16 -0.000389484 -0.000205539 -0.000069263 16 8 -0.000440847 -0.000166588 0.000103275 17 8 -0.000095265 0.000019662 -0.000123835 18 1 0.000017837 0.000008053 -0.000020940 19 1 0.000003032 0.000013496 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440847 RMS 0.000110128 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 = 0.027855223 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.97290 # 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 2.535283 -1.207346 -0.283562 2 6 0 1.455709 -1.373740 0.504615 3 6 0 0.647511 -0.235379 0.973767 4 6 0 1.024393 1.113871 0.474920 5 6 0 2.240755 1.210853 -0.349446 6 6 0 2.948175 0.123733 -0.712351 7 1 0 -0.988840 0.357198 2.223096 8 1 0 3.132561 -2.051001 -0.627529 9 1 0 1.135206 -2.363729 0.829688 10 6 0 -0.385116 -0.439071 1.812051 11 6 0 0.292867 2.211958 0.729349 12 1 0 2.534483 2.213114 -0.662730 13 1 0 3.840527 0.195664 -1.331735 14 1 0 0.551611 3.196026 0.365228 15 16 0 -2.239613 -0.382587 -0.432899 16 8 0 -2.298064 1.023193 -0.511698 17 8 0 -1.859356 -1.459758 -1.255360 18 1 0 -0.629560 2.204501 1.294864 19 1 0 -0.658026 -1.413696 2.188137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467646 1.472804 0.000000 4 C 2.871608 2.524901 1.487065 0.000000 5 C 2.436959 2.832991 2.526046 1.472591 0.000000 6 C 1.458119 2.439444 2.874893 2.467980 1.346838 7 H 4.598975 3.453280 2.142339 2.771602 4.216276 8 H 1.089408 2.133603 3.469309 3.959316 3.392984 9 H 2.129968 1.090171 2.188259 3.497405 3.923038 10 C 3.675673 2.443693 1.345559 2.487220 3.780148 11 C 4.212606 3.776233 2.484949 1.343748 2.441368 12 H 3.441411 3.923259 3.497699 2.186996 1.090389 13 H 2.184208 3.394490 3.961879 3.469541 2.134190 14 H 4.872941 4.660427 3.486267 2.137972 2.702753 15 S 4.847903 3.939128 3.214944 3.703682 4.756019 16 O 5.328095 4.568259 3.530867 3.467039 4.545594 17 O 4.507877 3.754273 3.571063 4.234790 4.976319 18 H 4.914098 4.216237 2.772550 2.144142 3.453955 19 H 4.043402 2.702540 2.137184 3.486293 4.661601 6 7 8 9 10 6 C 0.000000 7 H 4.916446 0.000000 8 H 2.184184 5.559805 0.000000 9 H 3.442703 3.722446 2.492129 0.000000 10 C 4.219027 1.080502 4.574267 2.642106 0.000000 11 C 3.672852 2.704475 5.298849 4.653655 2.942764 12 H 2.130520 4.917948 4.305997 5.013260 4.656467 13 H 1.088624 5.998808 2.458582 4.305926 5.304935 14 H 4.042732 3.726071 5.931118 5.609561 4.023019 15 S 5.219924 3.027545 5.628654 4.111990 2.912414 16 O 5.326568 3.104305 6.241456 5.005787 3.346251 17 O 5.090645 4.019799 5.065864 3.759254 3.553055 18 H 4.599859 2.098386 5.996537 4.919300 2.704757 19 H 4.876598 1.801867 4.764734 2.442055 1.079729 11 12 13 14 15 11 C 0.000000 12 H 2.638698 0.000000 13 H 4.571586 2.494678 0.000000 14 H 1.080705 2.440203 4.764327 0.000000 15 S 3.807353 5.438977 6.173361 4.608081 0.000000 16 O 3.109065 4.979180 6.248165 3.689289 1.409199 17 O 4.696023 5.757345 5.935901 5.487749 1.407599 18 H 1.082005 3.720674 5.560227 1.800697 3.502922 19 H 4.022142 5.610107 5.934351 5.102524 3.230238 16 17 18 19 16 O 0.000000 17 O 2.628792 0.000000 18 H 2.728197 4.630641 0.000000 19 H 3.989644 3.647326 3.726942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001806 0.6824257 0.5909678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8016594540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000512 0.000236 0.000001 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127944747353E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020002 0.000010213 -0.000024888 2 6 -0.000030658 0.000023810 -0.000096766 3 6 0.000059264 0.000051938 -0.000029263 4 6 0.000142370 0.000056476 0.000000335 5 6 0.000220595 0.000014550 0.000145099 6 6 0.000162560 -0.000033451 0.000131285 7 1 0.000015757 0.000007290 0.000002829 8 1 -0.000005736 0.000006136 -0.000005318 9 1 -0.000006776 0.000021773 -0.000022731 10 6 0.000083376 0.000105478 0.000007572 11 6 0.000123744 0.000053759 -0.000084242 12 1 0.000020199 -0.000018142 0.000028826 13 1 0.000010000 -0.000009230 0.000025579 14 1 0.000013279 0.000000254 -0.000001772 15 16 -0.000361209 -0.000184082 -0.000051600 16 8 -0.000394164 -0.000153228 0.000112500 17 8 -0.000093480 0.000028177 -0.000112257 18 1 0.000018088 0.000006086 -0.000024295 19 1 0.000002791 0.000012193 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394164 RMS 0.000101434 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 = 0.032516260 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.23861 # 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 2.536712 -1.208103 -0.284842 2 6 0 1.453630 -1.372615 0.498885 3 6 0 0.650768 -0.232054 0.971935 4 6 0 1.032262 1.116668 0.475068 5 6 0 2.254472 1.211857 -0.340911 6 6 0 2.958732 0.123002 -0.704740 7 1 0 -0.980342 0.364953 2.225708 8 1 0 3.130276 -2.053241 -0.631558 9 1 0 1.126384 -2.362470 0.817568 10 6 0 -0.380345 -0.433053 1.812580 11 6 0 0.299770 2.215395 0.723619 12 1 0 2.554910 2.214159 -0.647567 13 1 0 3.855176 0.193455 -1.318366 14 1 0 0.562257 3.199212 0.361573 15 16 0 -2.247773 -0.387189 -0.433657 16 8 0 -2.315509 1.018364 -0.506266 17 8 0 -1.863419 -1.459134 -1.260849 18 1 0 -0.627109 2.208747 1.281895 19 1 0 -0.656177 -1.407112 2.187912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467579 1.472835 0.000000 4 C 2.871479 2.524806 1.487100 0.000000 5 C 2.437008 2.833037 2.525927 1.472643 0.000000 6 C 1.458168 2.439449 2.874718 2.467915 1.346834 7 H 4.598591 3.453300 2.142168 2.771352 4.215305 8 H 1.089397 2.133610 3.469275 3.959116 3.392988 9 H 2.129999 1.090166 2.188313 3.497222 3.923069 10 C 3.675473 2.443775 1.345465 2.487173 3.779617 11 C 4.212036 3.775674 2.484928 1.343698 2.441551 12 H 3.441479 3.923278 3.497499 2.187065 1.090371 13 H 2.184236 3.394466 3.961663 3.469520 2.134201 14 H 4.872448 4.659936 3.486254 2.137938 2.703082 15 S 4.856680 3.942218 3.225104 3.721021 4.778677 16 O 5.343242 4.575316 3.542234 3.490021 4.577062 17 O 4.514062 3.755924 3.579411 4.246543 4.993746 18 H 4.913176 4.215298 2.772464 2.144089 3.454098 19 H 4.043347 2.702830 2.137163 3.486276 4.661096 6 7 8 9 10 6 C 0.000000 7 H 4.915524 0.000000 8 H 2.184219 5.559569 0.000000 9 H 3.442744 3.722901 2.492221 0.000000 10 C 4.218475 1.080502 4.574197 2.642524 0.000000 11 C 3.672656 2.705382 5.298067 4.652845 2.943241 12 H 2.130558 4.916633 4.306042 5.013266 4.655724 13 H 1.088629 5.997675 2.458623 4.305958 5.304241 14 H 4.042671 3.726612 5.930370 5.608786 4.023340 15 S 5.238461 3.040447 5.633676 4.105148 2.921468 16 O 5.353381 3.110192 6.253561 5.002920 3.350898 17 O 5.105443 4.032765 5.068131 3.751634 3.563470 18 H 4.599490 2.101223 5.995313 4.917964 2.705851 19 H 4.876090 1.801867 4.764884 2.442965 1.079698 11 12 13 14 15 11 C 0.000000 12 H 2.639282 0.000000 13 H 4.571527 2.494776 0.000000 14 H 1.080682 2.441180 4.764461 0.000000 15 S 3.821348 5.466125 6.194017 4.625033 0.000000 16 O 3.128127 5.017057 6.278322 3.713593 1.409057 17 O 4.703154 5.778479 5.952872 5.496940 1.407495 18 H 1.082044 3.721303 5.560003 1.800723 3.508355 19 H 4.022504 5.609333 5.933642 5.102775 3.232034 16 17 18 19 16 O 0.000000 17 O 2.629026 0.000000 18 H 2.732256 4.631130 0.000000 19 H 3.986843 3.654326 3.727754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020946 0.6785735 0.5874440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5605304181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128447719782E-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=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023456 0.000014161 -0.000019188 2 6 -0.000024524 0.000021242 -0.000096711 3 6 0.000052897 0.000044790 -0.000033140 4 6 0.000127058 0.000054804 -0.000008290 5 6 0.000202969 0.000014791 0.000142959 6 6 0.000157805 -0.000033234 0.000132894 7 1 0.000014793 0.000005897 0.000001967 8 1 -0.000004363 0.000006446 -0.000004655 9 1 -0.000005049 0.000022737 -0.000022924 10 6 0.000076525 0.000093225 0.000001196 11 6 0.000101398 0.000038127 -0.000100574 12 1 0.000017177 -0.000019182 0.000028944 13 1 0.000007808 -0.000009350 0.000027123 14 1 0.000010578 -0.000000464 -0.000003490 15 16 -0.000336084 -0.000164722 -0.000036048 16 8 -0.000351841 -0.000140242 0.000120888 17 8 -0.000092302 0.000035992 -0.000101876 18 1 0.000019061 0.000004053 -0.000027766 19 1 0.000002637 0.000010927 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351841 RMS 0.000093977 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 = 0.037952667 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.50430 # 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 2.538544 -1.208739 -0.285909 2 6 0 1.451649 -1.371553 0.492862 3 6 0 0.653881 -0.228966 0.969720 4 6 0 1.039749 1.119231 0.474726 5 6 0 2.268251 1.212842 -0.332027 6 6 0 2.969721 0.122399 -0.696477 7 1 0 -0.971950 0.372246 2.228049 8 1 0 3.128629 -2.055208 -0.635272 9 1 0 1.117621 -2.361272 0.804833 10 6 0 -0.375665 -0.427409 1.812744 11 6 0 0.305640 2.218343 0.716445 12 1 0 2.575384 2.215195 -0.631736 13 1 0 3.870575 0.191498 -1.303772 14 1 0 0.571662 3.201899 0.356342 15 16 0 -2.255923 -0.391588 -0.434092 16 8 0 -2.332182 1.013731 -0.500041 17 8 0 -1.867701 -1.458133 -1.266275 18 1 0 -0.626092 2.212268 1.266684 19 1 0 -0.654273 -1.400927 2.187342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467492 1.472866 0.000000 4 C 2.871306 2.524678 1.487128 0.000000 5 C 2.437056 2.833087 2.525777 1.472695 0.000000 6 C 1.458221 2.439459 2.874506 2.467830 1.346830 7 H 4.598159 3.453338 2.142002 2.771112 4.214201 8 H 1.089387 2.133619 3.469227 3.958860 3.392987 9 H 2.130040 1.090158 2.188372 3.496990 3.923098 10 C 3.675246 2.443885 1.345375 2.487124 3.778989 11 C 4.211350 3.775008 2.484903 1.343649 2.441755 12 H 3.441552 3.923297 3.497250 2.187137 1.090351 13 H 2.184266 3.394440 3.961399 3.469484 2.134216 14 H 4.871842 4.659344 3.486235 2.137903 2.703445 15 S 4.865862 3.945335 3.234825 3.737644 4.801329 16 O 5.358097 4.581792 3.552614 3.511584 4.607804 17 O 4.520875 3.757679 3.587325 4.257600 5.011290 18 H 4.912103 4.214212 2.772389 2.144051 3.454265 19 H 4.043265 2.703153 2.137139 3.486254 4.660489 6 7 8 9 10 6 C 0.000000 7 H 4.914473 0.000000 8 H 2.184254 5.559306 0.000000 9 H 3.442794 3.723436 2.492334 0.000000 10 C 4.217830 1.080501 4.574121 2.643031 0.000000 11 C 3.672419 2.706521 5.297135 4.651881 2.943816 12 H 2.130607 4.915120 4.306092 5.013267 4.654839 13 H 1.088632 5.996372 2.458671 4.305996 5.303421 14 H 4.042578 3.727326 5.929465 5.607860 4.023732 15 S 5.257412 3.052707 5.639282 4.098218 2.930004 16 O 5.379892 3.115158 6.265551 4.999448 3.354671 17 O 5.120879 4.045115 5.071289 3.743968 3.573363 18 H 4.599068 2.104643 5.993890 4.916412 2.707174 19 H 4.875477 1.801866 4.765037 2.444014 1.079669 11 12 13 14 15 11 C 0.000000 12 H 2.639950 0.000000 13 H 4.571449 2.494895 0.000000 14 H 1.080660 2.442291 4.764591 0.000000 15 S 3.833677 5.493260 6.215329 4.640385 0.000000 16 O 3.144683 5.054212 6.308427 3.735477 1.408931 17 O 4.708616 5.799739 5.970804 5.504478 1.407396 18 H 1.082092 3.722023 5.559746 1.800752 3.511275 19 H 4.022945 5.608406 5.932786 5.103087 3.233569 16 17 18 19 16 O 0.000000 17 O 2.629252 0.000000 18 H 2.732865 4.629181 0.000000 19 H 3.983464 3.661032 3.728751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046168 0.6748084 0.5839953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3350633687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128917721098E-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=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026588 0.000017658 -0.000013646 2 6 -0.000018052 0.000018728 -0.000096956 3 6 0.000047297 0.000038370 -0.000036586 4 6 0.000112609 0.000054847 -0.000016253 5 6 0.000186159 0.000015371 0.000141665 6 6 0.000153600 -0.000033000 0.000134592 7 1 0.000013891 0.000004700 0.000001202 8 1 -0.000003055 0.000006605 -0.000004048 9 1 -0.000003348 0.000023550 -0.000023113 10 6 0.000070675 0.000082001 -0.000004298 11 6 0.000081741 0.000022150 -0.000116093 12 1 0.000014265 -0.000020054 0.000029125 13 1 0.000005457 -0.000009473 0.000028762 14 1 0.000008159 -0.000001138 -0.000005115 15 16 -0.000313962 -0.000147345 -0.000022288 16 8 -0.000313614 -0.000127764 0.000128652 17 8 -0.000091671 0.000043154 -0.000092675 18 1 0.000020716 0.000001946 -0.000031306 19 1 0.000002544 0.000009694 -0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313962 RMS 0.000087728 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 = 0.044316328 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.76997 # 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 2.540800 -1.209246 -0.286740 2 6 0 1.449810 -1.370570 0.486581 3 6 0 0.656838 -0.226153 0.967127 4 6 0 1.046792 1.121534 0.473875 5 6 0 2.281996 1.213809 -0.322827 6 6 0 2.981085 0.121940 -0.687575 7 1 0 -0.963715 0.379009 2.230088 8 1 0 3.127684 -2.056877 -0.638631 9 1 0 1.109015 -2.360153 0.791547 10 6 0 -0.371090 -0.422197 1.812542 11 6 0 0.310408 2.220750 0.707798 12 1 0 2.595748 2.216226 -0.615293 13 1 0 3.886645 0.189823 -1.287973 14 1 0 0.579722 3.204043 0.349493 15 16 0 -2.264028 -0.395746 -0.434201 16 8 0 -2.347958 1.009342 -0.493031 17 8 0 -1.872203 -1.456744 -1.271613 18 1 0 -0.626553 2.214979 1.249204 19 1 0 -0.652291 -1.395203 2.186450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467381 1.472895 0.000000 4 C 2.871085 2.524513 1.487152 0.000000 5 C 2.437104 2.833141 2.525591 1.472745 0.000000 6 C 1.458278 2.439474 2.874254 2.467721 1.346828 7 H 4.597674 3.453396 2.141841 2.770878 4.212945 8 H 1.089375 2.133631 3.469163 3.958544 3.392979 9 H 2.130094 1.090146 2.188435 3.496702 3.923126 10 C 3.674988 2.444025 1.345286 2.487071 3.778251 11 C 4.210538 3.774222 2.484874 1.343599 2.441982 12 H 3.441630 3.923315 3.496947 2.187213 1.090328 13 H 2.184298 3.394412 3.961082 3.469432 2.134233 14 H 4.871113 4.658641 3.486211 2.137866 2.703846 15 S 4.875439 3.948509 3.244062 3.753434 4.823838 16 O 5.372583 4.587664 3.561924 3.531546 4.637591 17 O 4.528337 3.759581 3.594768 4.267877 5.028859 18 H 4.910862 4.212961 2.772325 2.144025 3.454458 19 H 4.043153 2.703515 2.137112 3.486225 4.659771 6 7 8 9 10 6 C 0.000000 7 H 4.913277 0.000000 8 H 2.184291 5.559014 0.000000 9 H 3.442852 3.724059 2.492470 0.000000 10 C 4.217078 1.080500 4.574040 2.643636 0.000000 11 C 3.672137 2.707908 5.296037 4.650748 2.944498 12 H 2.130668 4.913383 4.306147 5.013263 4.653792 13 H 1.088634 5.994876 2.458725 4.306043 5.302459 14 H 4.042452 3.728224 5.928388 5.606767 4.024199 15 S 5.276686 3.064229 5.645503 4.091305 2.937988 16 O 5.405926 3.119106 6.277384 4.995428 3.357526 17 O 5.136901 4.056753 5.075401 3.736367 3.582686 18 H 4.598585 2.108695 5.992242 4.914619 2.708747 19 H 4.874749 1.801865 4.765198 2.445217 1.079640 11 12 13 14 15 11 C 0.000000 12 H 2.640713 0.000000 13 H 4.571350 2.495040 0.000000 14 H 1.080638 2.443553 4.764720 0.000000 15 S 3.844208 5.520200 6.237195 4.653985 0.000000 16 O 3.158545 5.090358 6.338282 3.754713 1.408821 17 O 4.712305 5.821000 5.989640 5.510250 1.407303 18 H 1.082151 3.722845 5.559450 1.800786 3.511561 19 H 4.023472 5.607312 5.931768 5.103464 3.234877 16 17 18 19 16 O 0.000000 17 O 2.629469 0.000000 18 H 2.729867 4.624684 0.000000 19 H 3.979540 3.667448 3.729948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077489 0.6711480 0.5806427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1265540624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360838924E-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 0.000029449 0.000020641 -0.000008188 2 6 -0.000011341 0.000016313 -0.000097439 3 6 0.000042400 0.000032677 -0.000039718 4 6 0.000098930 0.000056453 -0.000023579 5 6 0.000170198 0.000016194 0.000141044 6 6 0.000149936 -0.000032562 0.000136390 7 1 0.000013015 0.000003703 0.000000516 8 1 -0.000001817 0.000006611 -0.000003478 9 1 -0.000001704 0.000024130 -0.000023259 10 6 0.000065575 0.000071734 -0.000009181 11 6 0.000064786 0.000005884 -0.000130797 12 1 0.000011504 -0.000020686 0.000029296 13 1 0.000003010 -0.000009553 0.000030438 14 1 0.000006023 -0.000001793 -0.000006667 15 16 -0.000294693 -0.000131773 -0.000010064 16 8 -0.000279186 -0.000115982 0.000135962 17 8 -0.000091524 0.000049727 -0.000084603 18 1 0.000022940 -0.000000222 -0.000034818 19 1 0.000002497 0.000008503 -0.000001854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294693 RMS 0.000082640 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 = 0.051136661 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.03564 # 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 2.543495 -1.209615 -0.287313 2 6 0 1.448157 -1.369678 0.480091 3 6 0 0.659627 -0.223643 0.964169 4 6 0 1.053337 1.123554 0.472505 5 6 0 2.295602 1.214757 -0.313359 6 6 0 2.992753 0.121636 -0.678067 7 1 0 -0.955701 0.385184 2.231783 8 1 0 3.127494 -2.058228 -0.641591 9 1 0 1.100675 -2.359127 0.777802 10 6 0 -0.366639 -0.417465 1.811972 11 6 0 0.314042 2.222577 0.697695 12 1 0 2.615830 2.217257 -0.598328 13 1 0 3.903276 0.188457 -1.271030 14 1 0 0.586374 3.205613 0.341030 15 16 0 -2.272052 -0.399631 -0.433987 16 8 0 -2.362723 1.005240 -0.485260 17 8 0 -1.876919 -1.454964 -1.276835 18 1 0 -0.628477 2.216818 1.229508 19 1 0 -0.650222 -1.389990 2.185252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467247 1.472924 0.000000 4 C 2.870814 2.524310 1.487172 0.000000 5 C 2.437152 2.833201 2.525368 1.472794 0.000000 6 C 1.458338 2.439492 2.873957 2.467588 1.346827 7 H 4.597130 3.453476 2.141682 2.770647 4.211521 8 H 1.089362 2.133646 3.469082 3.958165 3.392964 9 H 2.130159 1.090131 2.188504 3.496357 3.923153 10 C 3.674695 2.444197 1.345199 2.487015 3.777395 11 C 4.209590 3.773309 2.484840 1.343548 2.442235 12 H 3.441716 3.923333 3.496586 2.187293 1.090302 13 H 2.184333 3.394381 3.960707 3.469362 2.134254 14 H 4.870254 4.657820 3.486181 2.137828 2.704291 15 S 4.885396 3.951770 3.252777 3.768293 4.846057 16 O 5.386627 4.592923 3.570099 3.549758 4.666202 17 O 4.536454 3.761674 3.601711 4.277306 5.046348 18 H 4.909439 4.211530 2.772267 2.144010 3.454678 19 H 4.043012 2.703920 2.137082 3.486190 4.658932 6 7 8 9 10 6 C 0.000000 7 H 4.911921 0.000000 8 H 2.184329 5.558688 0.000000 9 H 3.442920 3.724780 2.492631 0.000000 10 C 4.216212 1.080500 4.573952 2.644347 0.000000 11 C 3.671807 2.709555 5.294760 4.649432 2.945295 12 H 2.130741 4.911400 4.306209 5.013254 4.652572 13 H 1.088634 5.993168 2.458785 4.306097 5.301342 14 H 4.042293 3.729311 5.927128 5.605497 4.024748 15 S 5.296175 3.074906 5.652357 4.084526 2.945377 16 O 5.431303 3.121940 6.289019 4.990934 3.359422 17 O 5.153435 4.067578 5.080512 3.728956 3.591390 18 H 4.598036 2.113413 5.990354 4.912563 2.710584 19 H 4.873898 1.801867 4.765367 2.446586 1.079613 11 12 13 14 15 11 C 0.000000 12 H 2.641577 0.000000 13 H 4.571228 2.495211 0.000000 14 H 1.080617 2.444981 4.764851 0.000000 15 S 3.852864 5.546756 6.259487 4.665730 0.000000 16 O 3.169600 5.125208 6.367678 3.771150 1.408727 17 O 4.714169 5.842120 6.009286 5.514189 1.407215 18 H 1.082220 3.723776 5.559112 1.800825 3.509182 19 H 4.024087 5.606036 5.930576 5.103909 3.235979 16 17 18 19 16 O 0.000000 17 O 2.629677 0.000000 18 H 2.723226 4.617612 0.000000 19 H 3.975101 3.673562 3.731352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114799 0.6676090 0.5774055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9360360241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129782709365E-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 0.000032101 0.000023053 -0.000002754 2 6 -0.000004464 0.000014025 -0.000098027 3 6 0.000038139 0.000027711 -0.000042649 4 6 0.000085975 0.000059290 -0.000030297 5 6 0.000155168 0.000017129 0.000140830 6 6 0.000146746 -0.000031731 0.000138237 7 1 0.000012137 0.000002907 -0.000000102 8 1 -0.000000659 0.000006471 -0.000002921 9 1 -0.000000162 0.000024402 -0.000023323 10 6 0.000060994 0.000062343 -0.000013688 11 6 0.000050463 -0.000010445 -0.000144617 12 1 0.000008958 -0.000021012 0.000029399 13 1 0.000000557 -0.000009549 0.000032077 14 1 0.000004179 -0.000002444 -0.000008133 15 16 -0.000278099 -0.000117783 0.000000901 16 8 -0.000248257 -0.000105030 0.000142912 17 8 -0.000091793 0.000055705 -0.000077635 18 1 0.000025542 -0.000002407 -0.000038160 19 1 0.000002474 0.000007365 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278099 RMS 0.000078635 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 = 0.058166363 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 9.30130 # 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 2.546634 -1.209842 -0.287605 2 6 0 1.446731 -1.368885 0.473449 3 6 0 0.662242 -0.221456 0.960866 4 6 0 1.059349 1.125279 0.470623 5 6 0 2.308962 1.215687 -0.303688 6 6 0 3.004638 0.121497 -0.668006 7 1 0 -0.947981 0.390730 2.233081 8 1 0 3.128097 -2.059248 -0.644106 9 1 0 1.092708 -2.358206 0.763712 10 6 0 -0.362344 -0.413245 1.811023 11 6 0 0.316555 2.223804 0.686206 12 1 0 2.635457 2.218292 -0.580959 13 1 0 3.920337 0.187418 -1.253043 14 1 0 0.591611 3.206593 0.331018 15 16 0 -2.279962 -0.403220 -0.433458 16 8 0 -2.376393 1.001458 -0.476777 17 8 0 -1.881835 -1.452803 -1.281923 18 1 0 -0.631785 2.217749 1.207731 19 1 0 -0.648074 -1.385324 2.183753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467087 1.472953 0.000000 4 C 2.870491 2.524070 1.487188 0.000000 5 C 2.437200 2.833266 2.525106 1.472842 0.000000 6 C 1.458403 2.439515 2.873614 2.467429 1.346828 7 H 4.596523 3.453577 2.141523 2.770414 4.209921 8 H 1.089349 2.133664 3.468984 3.957721 3.392944 9 H 2.130237 1.090111 2.188578 3.495953 3.923179 10 C 3.674366 2.444403 1.345113 2.486955 3.776414 11 C 4.208502 3.772264 2.484801 1.343494 2.442514 12 H 3.441810 3.923351 3.496165 2.187377 1.090273 13 H 2.184369 3.394345 3.960272 3.469274 2.134278 14 H 4.869262 4.656878 3.486146 2.137788 2.704783 15 S 4.895706 3.955152 3.260942 3.782152 4.867846 16 O 5.400169 4.597579 3.577099 3.566121 4.693443 17 O 4.545221 3.764003 3.608136 4.285847 5.063651 18 H 4.907827 4.209910 2.772214 2.144004 3.454925 19 H 4.042841 2.704370 2.137047 3.486149 4.657970 6 7 8 9 10 6 C 0.000000 7 H 4.910396 0.000000 8 H 2.184368 5.558328 0.000000 9 H 3.442996 3.725601 2.492817 0.000000 10 C 4.215224 1.080499 4.573857 2.645168 0.000000 11 C 3.671427 2.711464 5.293301 4.647929 2.946209 12 H 2.130827 4.909158 4.306278 5.013238 4.651170 13 H 1.088632 5.991237 2.458853 4.306158 5.300063 14 H 4.042099 3.730587 5.925682 5.604044 4.025379 15 S 5.315763 3.084633 5.659850 4.078000 2.952127 16 O 5.455859 3.123569 6.300423 4.986062 3.360328 17 O 5.170390 4.077493 5.086650 3.721865 3.599423 18 H 4.597417 2.118802 5.988215 4.910234 2.712690 19 H 4.872920 1.801873 4.765546 2.448129 1.079586 11 12 13 14 15 11 C 0.000000 12 H 2.642545 0.000000 13 H 4.571084 2.495409 0.000000 14 H 1.080596 2.446578 4.764986 0.000000 15 S 3.859638 5.572739 6.282060 4.675586 0.000000 16 O 3.177834 5.158505 6.396410 3.784733 1.408650 17 O 4.714222 5.862952 6.029624 5.516292 1.407132 18 H 1.082301 3.724820 5.558730 1.800872 3.504207 19 H 4.024794 5.604575 5.929205 5.104425 3.236878 16 17 18 19 16 O 0.000000 17 O 2.629875 0.000000 18 H 2.713041 4.608031 0.000000 19 H 3.970168 3.679351 3.732964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5157851 0.6642046 0.5742992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7640893634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188345021E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034624 0.000024867 0.000002671 2 6 0.000002474 0.000011898 -0.000098557 3 6 0.000034472 0.000023422 -0.000045464 4 6 0.000073778 0.000062866 -0.000036446 5 6 0.000141174 0.000018036 0.000140730 6 6 0.000143936 -0.000030369 0.000140064 7 1 0.000011229 0.000002308 -0.000000667 8 1 0.000000415 0.000006207 -0.000002349 9 1 0.000001244 0.000024318 -0.000023267 10 6 0.000056706 0.000053736 -0.000018030 11 6 0.000038624 -0.000026430 -0.000157386 12 1 0.000006684 -0.000020992 0.000029378 13 1 -0.000001795 -0.000009424 0.000033596 14 1 0.000002612 -0.000003105 -0.000009504 15 16 -0.000263944 -0.000105119 0.000010762 16 8 -0.000220536 -0.000095126 0.000149519 17 8 -0.000092436 0.000061154 -0.000071647 18 1 0.000028283 -0.000004537 -0.000041163 19 1 0.000002454 0.000006289 -0.000002241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263944 RMS 0.000075598 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 = 0.064883432 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.56697 # 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 2.550214 -1.209928 -0.287596 2 6 0 1.445572 -1.368196 0.466720 3 6 0 0.664679 -0.219601 0.957242 4 6 0 1.064813 1.126708 0.468250 5 6 0 2.321981 1.216603 -0.293885 6 6 0 3.016656 0.121527 -0.657459 7 1 0 -0.940634 0.395629 2.233919 8 1 0 3.129518 -2.059934 -0.646132 9 1 0 1.085212 -2.357397 0.749407 10 6 0 -0.358240 -0.409554 1.809681 11 6 0 0.318007 2.224432 0.673447 12 1 0 2.654473 2.219337 -0.563325 13 1 0 3.937689 0.186713 -1.234139 14 1 0 0.595485 3.206991 0.319570 15 16 0 -2.287731 -0.406504 -0.432631 16 8 0 -2.388924 0.998009 -0.467642 17 8 0 -1.886938 -1.450278 -1.286858 18 1 0 -0.636339 2.217771 1.184086 19 1 0 -0.645872 -1.381222 2.181946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466903 1.472982 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437249 2.833337 2.524806 1.472889 0.000000 6 C 1.458471 2.439541 2.873225 2.467246 1.346830 7 H 4.595853 3.453701 2.141364 2.770177 4.208141 8 H 1.089335 2.133685 3.468870 3.957213 3.392917 9 H 2.130327 1.090087 2.188657 3.495491 3.923204 10 C 3.674000 2.444643 1.345028 2.486889 3.775309 11 C 4.207276 3.771089 2.484756 1.343437 2.442818 12 H 3.441911 3.923369 3.495685 2.187465 1.090240 13 H 2.184407 3.394305 3.959776 3.469168 2.134306 14 H 4.868140 4.655818 3.486107 2.137745 2.705321 15 S 4.906346 3.958692 3.268548 3.794981 4.889087 16 O 5.413177 4.601665 3.582926 3.580609 4.719174 17 O 4.554625 3.766617 3.614042 4.293495 5.080674 18 H 4.906025 4.208103 2.772163 2.144006 3.455198 19 H 4.042641 2.704867 2.137009 3.486103 4.656886 6 7 8 9 10 6 C 0.000000 7 H 4.908701 0.000000 8 H 2.184408 5.557932 0.000000 9 H 3.443082 3.726524 2.493030 0.000000 10 C 4.214114 1.080499 4.573754 2.646097 0.000000 11 C 3.670998 2.713627 5.291660 4.646238 2.947239 12 H 2.130926 4.906656 4.306354 5.013216 4.649587 13 H 1.088627 5.989082 2.458926 4.306225 5.298620 14 H 4.041874 3.732043 5.924053 5.602411 4.026092 15 S 5.335344 3.093311 5.667980 4.071848 2.958193 16 O 5.479466 3.123914 6.311582 4.980922 3.360225 17 O 5.187673 4.086408 5.093824 3.715228 3.606741 18 H 4.596728 2.124840 5.985828 4.907632 2.715058 19 H 4.871816 1.801883 4.765736 2.449844 1.079561 11 12 13 14 15 11 C 0.000000 12 H 2.643615 0.000000 13 H 4.570916 2.495635 0.000000 14 H 1.080576 2.448346 4.765125 0.000000 15 S 3.864596 5.597991 6.304774 4.683598 0.000000 16 O 3.183343 5.190053 6.424309 3.795524 1.408589 17 O 4.712544 5.883365 6.050521 5.516629 1.407055 18 H 1.082393 3.725975 5.558304 1.800926 3.496811 19 H 4.025589 5.602929 5.927654 5.105008 3.237559 16 17 18 19 16 O 0.000000 17 O 2.630060 0.000000 18 H 2.699552 4.596101 0.000000 19 H 3.964756 3.684781 3.734778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206288 0.6609427 0.5713333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6107058030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA TS PM6 IRC.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581962192E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037091 0.000026092 0.000008105 2 6 0.000009385 0.000009973 -0.000098848 3 6 0.000031372 0.000019730 -0.000048233 4 6 0.000062466 0.000066574 -0.000042060 5 6 0.000128311 0.000018777 0.000140433 6 6 0.000141405 -0.000028395 0.000141799 7 1 0.000010273 0.000001873 -0.000001199 8 1 0.000001396 0.000005850 -0.000001751 9 1 0.000002490 0.000023865 -0.000023068 10 6 0.000052504 0.000045826 -0.000022382 11 6 0.000029058 -0.000041537 -0.000168866 12 1 0.000004711 -0.000020620 0.000029171 13 1 -0.000003959 -0.000009158 0.000034905 14 1 0.000001316 -0.000003760 -0.000010759 15 16 -0.000251975 -0.000093535 0.000019676 16 8 -0.000195776 -0.000086399 0.000155704 17 8 -0.000093393 0.000066076 -0.000066532 18 1 0.000030899 -0.000006529 -0.000043651 19 1 0.000002426 0.000005297 -0.000002446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251975 RMS 0.000073377 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 = 0.070809595 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.83265 # 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 -9.83265 2 -0.00761 -9.56697 3 -0.00757 -9.30130 4 -0.00753 -9.03564 5 -0.00748 -8.76997 6 -0.00744 -8.50430 7 -0.00739 -8.23861 8 -0.00733 -7.97290 9 -0.00727 -7.70718 10 -0.00721 -7.44145 11 -0.00714 -7.17570 12 -0.00706 -6.90995 13 -0.00698 -6.64419 14 -0.00689 -6.37842 15 -0.00679 -6.11265 16 -0.00667 -5.84688 17 -0.00655 -5.58110 18 -0.00642 -5.31533 19 -0.00627 -5.04956 20 -0.00611 -4.78378 21 -0.00594 -4.51801 22 -0.00574 -4.25224 23 -0.00553 -3.98647 24 -0.00529 -3.72069 25 -0.00503 -3.45492 26 -0.00474 -3.18915 27 -0.00442 -2.92337 28 -0.00407 -2.65760 29 -0.00369 -2.39183 30 -0.00327 -2.12605 31 -0.00282 -1.86028 32 -0.00235 -1.59451 33 -0.00185 -1.32874 34 -0.00135 -1.06297 35 -0.00087 -0.79721 36 -0.00044 -0.53146 37 -0.00013 -0.26574 38 0.00000 0.00000 39 -0.00017 0.26575 40 -0.00080 0.53142 41 -0.00206 0.79715 42 -0.00415 1.06290 43 -0.00720 1.32866 44 -0.01125 1.59444 45 -0.01620 1.86022 46 -0.02185 2.12600 47 -0.02792 2.39179 48 -0.03412 2.65757 49 -0.04015 2.92333 50 -0.04571 3.18905 51 -0.05053 3.45464 52 -0.05444 3.71986 53 -0.05741 3.98444 54 -0.05962 4.24882 55 -0.06131 4.51337 56 -0.06262 4.77795 57 -0.06370 5.04293 58 -0.06462 5.30828 59 -0.06542 5.57379 60 -0.06613 5.83937 61 -0.06676 6.10498 62 -0.06733 6.37059 63 -0.06783 6.63623 64 -0.06829 6.90189 65 -0.06870 7.16757 66 -0.06907 7.43327 67 -0.06941 7.69900 68 -0.06971 7.96475 69 -0.06999 8.23051 70 -0.07024 8.49628 71 -0.07047 8.76206 72 -0.07067 9.02785 73 -0.07085 9.29364 74 -0.07101 9.55944 75 -0.07115 9.82524 76 -0.07127 10.09103 77 -0.07138 10.35683 78 -0.07147 10.62262 79 -0.07155 10.88841 80 -0.07161 11.15419 81 -0.07167 11.41996 82 -0.07172 11.68574 83 -0.07176 11.95152 84 -0.07180 12.21731 -------------------------------------------------------------------------- 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 2.550214 -1.209928 -0.287596 2 6 0 1.445572 -1.368196 0.466720 3 6 0 0.664679 -0.219601 0.957242 4 6 0 1.064813 1.126708 0.468250 5 6 0 2.321981 1.216603 -0.293885 6 6 0 3.016656 0.121527 -0.657459 7 1 0 -0.940634 0.395629 2.233919 8 1 0 3.129518 -2.059934 -0.646132 9 1 0 1.085212 -2.357397 0.749407 10 6 0 -0.358240 -0.409554 1.809681 11 6 0 0.318007 2.224432 0.673447 12 1 0 2.654473 2.219337 -0.563325 13 1 0 3.937689 0.186713 -1.234139 14 1 0 0.595485 3.206991 0.319570 15 16 0 -2.287731 -0.406504 -0.432631 16 8 0 -2.388924 0.998009 -0.467642 17 8 0 -1.886938 -1.450278 -1.286858 18 1 0 -0.636339 2.217771 1.184086 19 1 0 -0.645872 -1.381222 2.181946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466903 1.472982 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437249 2.833337 2.524806 1.472889 0.000000 6 C 1.458471 2.439541 2.873225 2.467246 1.346830 7 H 4.595853 3.453701 2.141364 2.770177 4.208141 8 H 1.089335 2.133685 3.468870 3.957213 3.392917 9 H 2.130327 1.090087 2.188657 3.495491 3.923204 10 C 3.674000 2.444643 1.345028 2.486889 3.775309 11 C 4.207276 3.771089 2.484756 1.343437 2.442818 12 H 3.441911 3.923369 3.495685 2.187465 1.090240 13 H 2.184407 3.394305 3.959776 3.469168 2.134306 14 H 4.868140 4.655818 3.486107 2.137745 2.705321 15 S 4.906346 3.958692 3.268548 3.794981 4.889087 16 O 5.413177 4.601665 3.582926 3.580609 4.719174 17 O 4.554625 3.766617 3.614042 4.293495 5.080674 18 H 4.906025 4.208103 2.772163 2.144006 3.455198 19 H 4.042641 2.704867 2.137009 3.486103 4.656886 6 7 8 9 10 6 C 0.000000 7 H 4.908701 0.000000 8 H 2.184408 5.557932 0.000000 9 H 3.443082 3.726524 2.493030 0.000000 10 C 4.214114 1.080499 4.573754 2.646097 0.000000 11 C 3.670998 2.713627 5.291660 4.646238 2.947239 12 H 2.130926 4.906656 4.306354 5.013216 4.649587 13 H 1.088627 5.989082 2.458926 4.306225 5.298620 14 H 4.041874 3.732043 5.924053 5.602411 4.026092 15 S 5.335344 3.093311 5.667980 4.071848 2.958193 16 O 5.479466 3.123914 6.311582 4.980922 3.360225 17 O 5.187673 4.086408 5.093824 3.715228 3.606741 18 H 4.596728 2.124840 5.985828 4.907632 2.715058 19 H 4.871816 1.801883 4.765736 2.449844 1.079561 11 12 13 14 15 11 C 0.000000 12 H 2.643615 0.000000 13 H 4.570916 2.495635 0.000000 14 H 1.080576 2.448346 4.765125 0.000000 15 S 3.864596 5.597991 6.304774 4.683598 0.000000 16 O 3.183343 5.190053 6.424309 3.795524 1.408589 17 O 4.712544 5.883365 6.050521 5.516629 1.407055 18 H 1.082393 3.725975 5.558304 1.800926 3.496811 19 H 4.025589 5.602929 5.927654 5.105008 3.237559 16 17 18 19 16 O 0.000000 17 O 2.630060 0.000000 18 H 2.699552 4.596101 0.000000 19 H 3.964756 3.684781 3.734778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206288 0.6609427 0.5713333 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -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 0.22046 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 0.18138 2 1PX -0.00159 -0.00074 -0.07403 -0.00098 -0.09881 3 1PY 0.00077 0.00146 0.08852 0.06952 -0.07101 4 1PZ 0.00071 0.00058 0.04564 -0.00208 0.07238 5 2 C 1S 0.00683 0.00339 0.34926 0.13146 0.37514 6 1PX -0.00339 0.00023 0.03237 0.15697 -0.02317 7 1PY 0.00279 0.00264 0.11108 -0.02190 0.01762 8 1PZ 0.00056 0.00041 -0.02675 -0.10600 0.02010 9 3 C 1S 0.01824 0.01251 0.40023 -0.30725 0.29361 10 1PX -0.00881 -0.00233 0.04883 0.13804 -0.05035 11 1PY 0.00034 0.00471 0.01946 -0.08329 -0.18908 12 1PZ -0.00164 0.00091 -0.04007 -0.09097 0.06343 13 4 C 1S 0.01040 0.01493 0.39358 -0.28285 -0.31950 14 1PX -0.00462 -0.00379 0.02571 0.15567 -0.04934 15 1PY -0.00272 0.00008 -0.06309 -0.05137 -0.18739 16 1PZ 0.00082 0.00117 -0.00885 -0.08681 0.06721 17 5 C 1S 0.00278 0.00643 0.34581 0.15449 -0.37248 18 1PX -0.00171 -0.00241 -0.04198 0.12156 0.04048 19 1PY -0.00092 -0.00100 -0.10521 -0.12272 -0.01892 20 1PZ 0.00075 0.00135 0.03142 -0.06578 -0.01727 21 6 C 1S 0.00169 0.00387 0.32765 0.37681 -0.15845 22 1PX -0.00118 -0.00171 -0.10530 -0.04474 0.02929 23 1PY -0.00002 0.00055 0.00387 -0.03976 -0.14289 24 1PZ 0.00061 0.00102 0.06581 0.03079 -0.00681 25 7 H 1S 0.01080 0.00972 0.06964 -0.15132 0.08668 26 8 H 1S 0.00045 0.00066 0.09679 0.14244 0.07287 27 9 H 1S 0.00316 0.00023 0.10889 0.02854 0.17154 28 10 C 1S 0.01958 0.01210 0.19476 -0.34392 0.29739 29 1PX -0.00284 -0.00026 0.08330 -0.07207 0.08073 30 1PY 0.00180 0.00568 0.02004 -0.04839 -0.03986 31 1PZ -0.01044 -0.00268 -0.07023 0.06828 -0.06102 32 11 C 1S 0.00741 0.01337 0.19022 -0.31912 -0.32479 33 1PX -0.00092 -0.00090 0.05625 -0.02951 -0.09152 34 1PY -0.00426 -0.00510 -0.09135 0.09948 0.05577 35 1PZ -0.00014 -0.00011 -0.01477 -0.00560 0.04143 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 -0.06312 38 14 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14547 39 15 S 1S 0.63527 0.00621 -0.01093 0.00347 0.00213 40 1PX 0.06369 -0.09321 0.01219 -0.01765 0.00939 41 1PY 0.06871 0.46096 -0.01292 0.00935 -0.00098 42 1PZ -0.18308 0.15307 0.00891 -0.01742 0.01424 43 1D 0 -0.03376 -0.03671 0.00193 -0.00192 0.00029 44 1D+1 -0.02014 0.01968 0.00052 -0.00106 0.00111 45 1D-1 0.05585 -0.05394 -0.00008 0.00005 -0.00134 46 1D+2 -0.09153 -0.03019 0.00392 -0.00404 0.00174 47 1D-2 -0.03650 0.01518 0.00093 -0.00144 0.00031 48 16 O 1S 0.44302 0.58855 -0.02884 0.02651 -0.00678 49 1PX 0.02902 0.00698 0.00367 -0.00848 0.00042 50 1PY -0.25539 -0.18138 0.01142 -0.00969 -0.00067 51 1PZ -0.02093 0.02185 0.00321 -0.00778 0.00237 52 17 O 1S 0.45506 -0.58057 0.00087 0.00364 -0.01258 53 1PX -0.06763 0.05459 0.00328 -0.00489 0.00439 54 1PY 0.21233 -0.11861 -0.00230 0.00255 -0.00285 55 1PZ 0.13708 -0.12049 0.00160 -0.00308 0.00210 56 18 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09755 57 19 H 1S 0.00823 0.00230 0.06491 -0.11860 0.13662 6 7 8 9 10 O O O O O Eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 1 1 C 1S 0.28852 0.28688 0.08854 -0.03696 -0.23436 2 1PX -0.11679 0.18454 0.14944 0.00006 -0.01658 3 1PY -0.14385 0.03398 0.14479 0.02034 0.16159 4 1PZ 0.08449 -0.12341 -0.10798 0.00107 0.00498 5 2 C 1S 0.28772 -0.20907 -0.27790 0.02329 0.14045 6 1PX 0.14709 0.12054 0.03254 -0.03479 -0.22329 7 1PY -0.06343 -0.07818 0.20372 0.00832 0.09458 8 1PZ -0.10126 -0.07498 -0.03698 0.02828 0.14486 9 3 C 1S -0.13588 -0.17201 0.22648 0.03215 0.19026 10 1PX 0.14333 -0.20254 0.05524 0.00798 0.07447 11 1PY 0.01583 0.03618 0.29424 -0.03585 -0.17458 12 1PZ -0.12390 0.15262 -0.07957 0.01453 -0.06113 13 4 C 1S 0.14343 -0.16529 0.21776 -0.04311 -0.20024 14 1PX -0.11813 -0.17933 -0.11776 -0.02276 -0.17119 15 1PY 0.14841 0.16479 -0.26690 0.00272 -0.03138 16 1PZ 0.03301 0.07752 0.11866 0.01540 0.08827 17 5 C 1S -0.29033 -0.20605 -0.27725 -0.01326 -0.13666 18 1PX -0.14933 0.12529 -0.08527 0.04116 0.21949 19 1PY 0.08918 -0.05108 -0.17656 -0.01366 -0.12616 20 1PZ 0.08130 -0.07794 0.06992 -0.02343 -0.12918 21 6 C 1S -0.29146 0.28324 0.09937 0.03943 0.23893 22 1PX -0.00264 0.10746 0.02358 0.01961 0.11418 23 1PY -0.20412 -0.18877 -0.22798 0.02078 0.09789 24 1PZ 0.01300 -0.05750 0.00027 -0.01240 -0.07575 25 7 H 1S -0.13748 0.20104 -0.07785 -0.02314 -0.21095 26 8 H 1S 0.14134 0.19402 0.04210 -0.02648 -0.19017 27 9 H 1S 0.11832 -0.08482 -0.24915 0.01739 0.07929 28 10 C 1S -0.34333 0.29928 -0.17335 -0.01078 -0.25053 29 1PX -0.02782 -0.08751 0.09433 0.04217 0.16770 30 1PY 0.00631 0.03448 0.14129 -0.00797 -0.03290 31 1PZ 0.01995 0.06321 -0.09255 -0.00513 -0.14778 32 11 C 1S 0.34843 0.29544 -0.16559 0.04507 0.25605 33 1PX 0.02634 -0.08365 -0.00475 -0.02979 -0.16047 34 1PY -0.02419 0.05184 -0.18058 0.02923 0.14403 35 1PZ -0.01215 0.04014 0.03791 0.01006 0.05443 36 12 H 1S -0.12005 -0.08428 -0.24979 -0.00240 -0.07271 37 13 H 1S -0.14228 0.19119 0.04953 0.03257 0.19588 38 14 H 1S 0.15371 0.14369 -0.18255 0.03127 0.16737 39 15 S 1S -0.00913 0.01255 -0.01964 -0.51290 0.07592 40 1PX -0.00893 0.01321 -0.00246 0.02007 -0.00356 41 1PY 0.00285 -0.00516 0.00522 0.02391 -0.00150 42 1PZ -0.01614 0.02119 -0.01464 -0.06132 -0.00714 43 1D 0 -0.00055 0.00142 -0.00029 -0.00471 0.00047 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 -0.00582 0.00152 48 16 O 1S 0.01229 -0.01867 0.01398 0.51509 -0.07658 49 1PX 0.00028 0.01182 -0.00179 -0.01698 0.00881 50 1PY 0.00380 0.00266 0.00558 0.29764 -0.04233 51 1PZ -0.00322 0.01375 -0.00684 -0.01912 -0.00157 52 17 O 1S 0.01108 -0.00690 0.01718 0.51328 -0.08375 53 1PX -0.00285 0.00341 -0.00059 0.08594 -0.01532 54 1PY 0.00093 -0.00022 -0.00253 -0.21112 0.04091 55 1PZ -0.00445 0.00701 -0.01067 -0.18946 0.02813 56 18 H 1S 0.13792 0.19518 -0.07074 0.04057 0.20810 57 19 H 1S -0.15337 0.14705 -0.19031 -0.01060 -0.16143 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 1 1 C 1S 0.03789 -0.02978 0.18539 0.00628 0.00203 2 1PX 0.22644 -0.18852 0.07793 0.02647 0.02641 3 1PY -0.27755 -0.22848 -0.11884 0.00367 -0.01908 4 1PZ -0.13676 0.13087 -0.04061 -0.05605 -0.02564 5 2 C 1S 0.00349 0.07411 -0.17572 -0.01103 -0.00227 6 1PX -0.13084 0.17890 0.10351 -0.06348 -0.03140 7 1PY -0.23260 -0.20353 0.19306 0.00706 0.01797 8 1PZ 0.10183 -0.12677 -0.06388 -0.01500 0.00560 9 3 C 1S 0.10195 -0.02588 0.20380 -0.00423 0.01824 10 1PX -0.13938 -0.06287 -0.12066 -0.04085 0.01443 11 1PY -0.01770 0.30127 -0.01063 -0.03908 -0.00437 12 1PZ 0.10012 -0.00524 0.12684 -0.08652 -0.04516 13 4 C 1S 0.09341 -0.03172 -0.21603 0.00164 0.00095 14 1PX -0.08101 -0.20392 0.11982 0.00316 0.01453 15 1PY 0.13098 -0.16868 -0.12415 -0.00691 -0.03152 16 1PZ 0.03892 0.15850 -0.01868 -0.07273 -0.01182 17 5 C 1S 0.01808 0.07320 0.17264 0.00960 0.00683 18 1PX 0.03905 0.26002 0.05135 -0.04924 -0.01406 19 1PY 0.29040 -0.02258 0.19978 0.01601 0.03590 20 1PZ -0.04542 -0.14779 -0.02873 -0.00624 0.00187 21 6 C 1S 0.02278 -0.03006 -0.18596 -0.00676 -0.01074 22 1PX 0.31288 0.00722 -0.14802 -0.01240 0.02516 23 1PY -0.01234 0.32371 -0.01835 -0.03805 -0.01533 24 1PZ -0.19850 -0.01969 0.10048 -0.01979 -0.02029 25 7 H 1S -0.18243 0.18277 -0.10545 -0.03132 -0.00065 26 8 H 1S 0.27068 0.00628 0.19500 0.02458 0.02841 27 9 H 1S 0.18045 0.08943 -0.24751 0.00395 -0.00372 28 10 C 1S -0.08665 -0.03334 -0.02768 -0.03039 -0.02564 29 1PX 0.22055 -0.06572 0.26263 -0.05263 -0.03429 30 1PY -0.01484 0.34723 0.11893 -0.04112 -0.00081 31 1PZ -0.18499 -0.00161 -0.21802 -0.07575 -0.02592 32 11 C 1S -0.09135 -0.03007 0.03826 -0.01448 -0.00510 33 1PX 0.18770 -0.23053 -0.14931 -0.02779 -0.02606 34 1PY -0.18099 -0.17715 0.33634 -0.00143 0.02148 35 1PZ -0.06145 0.16804 0.02719 -0.03405 0.00649 36 12 H 1S 0.19547 0.09121 0.23437 0.00624 0.02419 37 13 H 1S 0.25382 0.00660 -0.21684 -0.00469 0.01681 38 14 H 1S -0.10451 -0.18914 0.19941 -0.00512 0.00576 39 15 S 1S -0.00450 0.00197 -0.00090 0.00100 0.12080 40 1PX -0.01111 0.04271 -0.00038 0.55896 -0.18902 41 1PY 0.00510 0.00798 0.00484 0.03575 -0.21391 42 1PZ -0.02632 0.02768 -0.02494 0.22334 0.47234 43 1D 0 0.00001 -0.00061 0.00203 -0.02416 -0.06069 44 1D+1 0.00023 -0.00161 -0.00029 -0.03188 0.01391 45 1D-1 -0.00315 0.00390 -0.00059 0.00424 0.07075 46 1D+2 0.00017 0.00104 0.00172 0.00933 -0.05805 47 1D-2 -0.00124 0.00422 0.00144 0.01441 -0.03546 48 16 O 1S -0.00168 -0.00953 -0.00483 0.00844 0.10019 49 1PX -0.01514 0.04882 0.00390 0.50203 -0.22299 50 1PY -0.00953 0.00343 0.00081 0.05154 0.06040 51 1PZ -0.02761 0.03701 -0.01658 0.20253 0.51362 52 17 O 1S -0.00698 0.01002 -0.01065 0.00138 0.07180 53 1PX -0.00726 0.03118 -0.00799 0.50321 -0.14115 54 1PY 0.00928 -0.00483 0.01999 0.02986 -0.38921 55 1PZ -0.00948 0.00665 -0.00969 0.20088 0.38424 56 18 H 1S -0.17808 0.17826 0.11295 0.00778 0.02060 57 19 H 1S -0.11092 -0.20374 -0.18999 0.00366 -0.00891 16 17 18 19 20 O O O O O Eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 1 1 C 1S 0.00123 0.02200 0.05514 -0.06303 -0.00064 2 1PX 0.00666 -0.17516 -0.22651 -0.06506 0.19369 3 1PY -0.01557 0.11530 0.20662 0.10580 0.01230 4 1PZ -0.00484 0.13683 0.14078 0.09858 0.28510 5 2 C 1S -0.00790 0.06623 -0.01424 0.07821 -0.00966 6 1PX 0.00005 0.14200 0.20183 0.05880 0.20510 7 1PY -0.01850 0.40498 0.03996 -0.13605 -0.00787 8 1PZ -0.00010 -0.09605 -0.13559 0.02879 0.29055 9 3 C 1S -0.00613 0.05471 -0.05180 -0.00091 -0.01798 10 1PX -0.00342 0.19528 -0.27272 -0.05583 0.23584 11 1PY 0.00947 -0.04050 -0.10007 0.08005 0.03521 12 1PZ 0.00329 -0.12375 0.20813 0.13583 0.31524 13 4 C 1S 0.00804 -0.03524 -0.05931 -0.01182 0.02026 14 1PX -0.00440 -0.09515 -0.21785 0.18045 0.19673 15 1PY -0.00856 0.03293 0.34933 0.02307 0.05919 16 1PZ 0.00217 0.07482 0.05196 -0.01174 0.34180 17 5 C 1S 0.00628 -0.05823 -0.03354 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0.19573 0.19906 0.21106 0.21447 1 1 C 1S -0.21347 -0.27987 0.06367 0.37900 0.07085 2 1PX 0.29660 -0.02426 -0.22657 -0.04598 -0.04311 3 1PY -0.03194 0.03639 0.16170 -0.12880 -0.01524 4 1PZ -0.20720 0.01754 0.14536 0.03348 0.02940 5 2 C 1S 0.26875 0.04139 -0.26459 -0.12891 0.06865 6 1PX 0.22913 0.10166 -0.10984 -0.24272 -0.11564 7 1PY 0.19653 0.01712 0.06650 -0.05605 -0.23062 8 1PZ -0.15257 -0.06585 0.07873 0.16963 0.08860 9 3 C 1S -0.24897 -0.27778 -0.06087 -0.19133 -0.04685 10 1PX 0.09944 0.26728 0.07052 0.20356 0.08267 11 1PY 0.09784 -0.01963 0.04246 0.03569 -0.05815 12 1PZ -0.11449 -0.21804 -0.07912 -0.15867 -0.05906 13 4 C 1S -0.18921 0.14911 -0.28472 0.13523 -0.09161 14 1PX -0.03126 -0.11230 0.20460 -0.14349 0.11315 15 1PY -0.11618 0.08837 -0.24628 0.15643 -0.16096 16 1PZ 0.06378 0.05312 -0.05546 0.05876 -0.03764 17 5 C 1S 0.24205 -0.28025 -0.07134 0.19673 -0.00830 18 1PX -0.00403 -0.14767 -0.01501 0.11727 -0.02264 19 1PY -0.29121 0.17873 -0.12072 -0.08451 0.30745 20 1PZ 0.00777 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0.00034 40 1PX -0.00148 -0.00108 -0.00099 -0.00102 -0.00076 41 1PY 0.00146 -0.00100 -0.00071 0.00076 0.00276 42 1PZ 0.00006 -0.00113 -0.00038 -0.00139 0.00039 43 1D 0 -0.00003 -0.00079 -0.00052 0.00027 0.00063 44 1D+1 0.00007 0.00078 0.00049 0.00065 -0.00030 45 1D-1 0.00119 -0.00024 -0.00021 0.00052 0.00154 46 1D+2 0.00156 -0.00016 -0.00034 0.00091 0.00198 47 1D-2 0.00060 -0.00014 -0.00041 0.00039 0.00076 48 16 O 1S 0.00013 0.00007 -0.00007 0.00005 0.00003 49 1PX 0.00069 -0.00008 -0.00065 0.00044 0.00072 50 1PY 0.00119 -0.00070 -0.00073 0.00040 0.00163 51 1PZ 0.00112 -0.00028 -0.00095 0.00035 0.00163 52 17 O 1S 0.00040 -0.00023 -0.00011 0.00007 0.00064 53 1PX 0.00016 0.00030 -0.00035 -0.00007 -0.00001 54 1PY 0.00030 0.00007 0.00043 0.00001 0.00012 55 1PZ 0.00093 -0.00022 -0.00045 0.00042 0.00121 56 18 H 1S -0.11049 0.00521 0.07789 -0.08624 -0.13737 57 19 H 1S 0.11494 0.03416 0.05347 0.11642 0.35737 46 47 48 49 50 V V V V V Eigenvalues -- 0.21705 0.22046 0.22288 0.22488 0.22668 1 1 C 1S 0.09610 -0.04074 -0.19659 -0.04099 -0.15203 2 1PX 0.07282 -0.20965 0.00606 -0.22581 -0.05430 3 1PY -0.04403 -0.00750 0.13993 0.34499 -0.03381 4 1PZ -0.04604 0.14075 -0.00946 0.13751 0.03952 5 2 C 1S -0.14991 -0.31167 0.07249 -0.02600 -0.15678 6 1PX 0.08950 0.02194 0.10149 -0.08670 0.13762 7 1PY 0.06447 0.17747 -0.11153 -0.27274 0.18332 8 1PZ -0.06484 -0.02072 -0.06247 0.06844 -0.10549 9 3 C 1S 0.09972 0.05592 0.03457 0.05137 -0.02564 10 1PX -0.02150 0.04306 0.04625 0.06646 -0.07254 11 1PY -0.16740 -0.03430 -0.06699 -0.06253 -0.23381 12 1PZ 0.03402 -0.03097 -0.03882 -0.03861 0.09003 13 4 C 1S 0.17600 0.06972 0.10340 0.01359 0.12998 14 1PX 0.00646 0.02500 0.03178 -0.09420 -0.13084 15 1PY 0.12497 0.12836 0.02127 0.06955 -0.10768 16 1PZ -0.02381 -0.03545 -0.01478 0.04745 0.09181 17 5 C 1S -0.29989 0.09247 0.12815 0.10100 0.22690 18 1PX -0.03732 0.09679 0.18493 -0.01080 0.09886 19 1PY -0.26657 0.03487 0.06890 -0.28153 0.16604 20 1PZ 0.04298 -0.06061 -0.12101 0.02473 -0.07194 21 6 C 1S 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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 0.78982 42 1PZ 0.00000 0.86042 43 1D 0 0.00000 0.00000 0.07220 44 1D+1 0.00000 0.00000 0.00000 0.01804 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.14860 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 0.19325 47 1D-2 0.00000 0.10154 48 16 O 1S 0.00000 0.00000 1.86997 49 1PX 0.00000 0.00000 0.00000 1.58910 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46516 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 1.65803 52 17 O 1S 0.00000 1.86967 53 1PX 0.00000 0.00000 1.58444 54 1PY 0.00000 0.00000 0.00000 1.48205 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63561 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 0.83480 57 19 H 1S 0.00000 0.83911 Gross orbital populations: 1 1 1 C 1S 1.10805 2 1PX 0.99949 3 1PY 1.02353 4 1PZ 0.97916 5 2 C 1S 1.11371 6 1PX 1.00643 7 1PY 1.05581 8 1PZ 1.01899 9 3 C 1S 1.09163 10 1PX 0.92990 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 0.98570 19 1PY 1.05543 20 1PZ 0.99379 21 6 C 1S 1.10741 22 1PX 1.04904 23 1PY 0.97610 24 1PZ 1.02345 25 7 H 1S 0.83448 26 8 H 1S 0.85363 27 9 H 1S 0.84395 28 10 C 1S 1.12429 29 1PX 1.07145 30 1PY 1.15835 31 1PZ 1.07425 32 11 C 1S 1.12737 33 1PX 1.08530 34 1PY 1.06743 35 1PZ 1.03719 36 12 H 1S 0.84957 37 13 H 1S 0.85089 38 14 H 1S 0.84392 39 15 S 1S 1.90056 40 1PX 0.77066 41 1PY 0.78982 42 1PZ 0.86042 43 1D 0 0.07220 44 1D+1 0.01804 45 1D-1 0.14860 46 1D+2 0.19325 47 1D-2 0.10154 48 16 O 1S 1.86997 49 1PX 1.58910 50 1PY 1.46516 51 1PZ 1.65803 52 17 O 1S 1.86967 53 1PX 1.58444 54 1PY 1.48205 55 1PZ 1.63561 56 18 H 1S 0.83480 57 19 H 1S 0.83911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110237 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984093 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148148 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155989 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 0.834480 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 0.843954 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317300 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 0.843924 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855097 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582260 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571769 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834800 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 0.839115 Mulliken charges: 1 1 C -0.110237 2 C -0.194930 3 C 0.098509 4 C 0.015907 5 C -0.148148 6 C -0.155989 7 H 0.165520 8 H 0.146370 9 H 0.156046 10 C -0.428330 11 C -0.317300 12 H 0.150431 13 H 0.149115 14 H 0.156076 15 S 1.144903 16 O -0.582260 17 O -0.571769 18 H 0.165200 19 H 0.160885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036134 2 C -0.038884 3 C 0.098509 4 C 0.015907 5 C 0.002283 6 C -0.006874 10 C -0.101925 11 C 0.003976 15 S 1.144903 16 O -0.582260 17 O -0.571769 APT charges: 1 1 C -0.110237 2 C -0.194930 3 C 0.098509 4 C 0.015907 5 C -0.148148 6 C -0.155989 7 H 0.165520 8 H 0.146370 9 H 0.156046 10 C -0.428330 11 C -0.317300 12 H 0.150431 13 H 0.149115 14 H 0.156076 15 S 1.144903 16 O -0.582260 17 O -0.571769 18 H 0.165200 19 H 0.160885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036134 2 C -0.038884 3 C 0.098509 4 C 0.015907 5 C 0.002283 6 C -0.006874 10 C -0.101925 11 C 0.003976 15 S 1.144903 16 O -0.582260 17 O -0.571769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= 0.2628 Z= 1.4868 Tot= 1.5153 N-N= 3.286107058030D+02 E-N=-5.858617306156D+02 KE=-3.419241446008D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186586 -0.900258 2 O -1.118435 -0.876745 3 O -1.090177 -1.102916 4 O -1.012782 -1.021409 5 O -0.990304 -1.004770 6 O -0.903025 -0.910481 7 O -0.835891 -0.853324 8 O -0.767330 -0.773587 9 O -0.736708 -0.591688 10 O -0.719908 -0.730433 11 O -0.628087 -0.624170 12 O -0.605575 -0.577668 13 O -0.592986 -0.610865 14 O -0.561120 -0.389389 15 O -0.545104 -0.375464 16 O -0.541246 -0.364180 17 O -0.527349 -0.524741 18 O -0.523643 -0.498034 19 O -0.508406 -0.528913 20 O -0.490999 -0.489700 21 O -0.486547 -0.488189 22 O -0.448597 -0.439940 23 O -0.440320 -0.277725 24 O -0.439986 -0.267630 25 O -0.426815 -0.437824 26 O -0.400576 -0.415475 27 O -0.396965 -0.417467 28 O -0.352037 -0.246084 29 O -0.319188 -0.357138 30 V -0.029761 -0.303919 31 V -0.012898 -0.125657 32 V 0.015312 -0.084247 33 V 0.037179 -0.269288 34 V 0.039725 -0.271062 35 V 0.093521 -0.238246 36 V 0.112247 -0.001172 37 V 0.139543 -0.219980 38 V 0.143172 -0.214107 39 V 0.153848 -0.228985 40 V 0.167957 -0.197116 41 V 0.189377 -0.200893 42 V 0.195734 -0.207100 43 V 0.199062 -0.219263 44 V 0.211060 -0.213866 45 V 0.214469 -0.225748 46 V 0.217047 -0.239016 47 V 0.220455 -0.235871 48 V 0.222879 -0.244158 49 V 0.224875 -0.204108 50 V 0.226676 -0.227198 51 V 0.227915 -0.236945 52 V 0.238845 -0.245344 53 V 0.305158 -0.043512 54 V 0.313301 -0.115903 55 V 0.316777 -0.086959 56 V 0.328117 -0.093470 57 V 0.354039 -0.040205 Total kinetic energy from orbitals=-3.419241446008D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.538 -17.862 120.040 -34.995 10.030 44.926 This type of calculation cannot be archived. SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 3 minutes 52.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:40:42 2018.