Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 944. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ---------- exo_ts_irc ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.10526 1.34675 0. C 1.01735 1.11566 0.77233 C 0.07933 2.18242 1.11189 C 0.35241 3.51615 0.5838 C 1.52575 3.69148 -0.2665 C 2.36851 2.66687 -0.53518 H -1.65501 2.64707 2.31719 H 2.80919 0.55144 -0.24559 H 0.80419 0.12362 1.1694 C -1.08885 1.89704 1.77738 C -0.53988 4.53943 0.75592 H 1.70007 4.68979 -0.66887 H 3.25172 2.79719 -1.1567 H -0.46851 5.46712 0.20112 S -2.47593 2.23846 -0.05777 O -2.17707 3.65028 -0.2178 O -2.22805 1.13589 -0.92733 H -1.32033 0.89049 2.1023 H -1.29707 4.55958 1.53214 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 =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105263 1.346749 0.000000 2 6 0 1.017346 1.115661 0.772331 3 6 0 0.079326 2.182424 1.111888 4 6 0 0.352413 3.516148 0.583799 5 6 0 1.525748 3.691479 -0.266499 6 6 0 2.368508 2.666871 -0.535177 7 1 0 -1.655014 2.647066 2.317190 8 1 0 2.809190 0.551439 -0.245591 9 1 0 0.804193 0.123624 1.169396 10 6 0 -1.088846 1.897040 1.777381 11 6 0 -0.539879 4.539431 0.755922 12 1 0 1.700068 4.689788 -0.668865 13 1 0 3.251721 2.797192 -1.156704 14 1 0 -0.468515 5.467120 0.201123 15 16 0 -2.475932 2.238464 -0.057773 16 8 0 -2.177068 3.650280 -0.217803 17 8 0 -2.228054 1.135888 -0.927325 18 1 0 -1.320335 0.890492 2.102303 19 1 0 -1.297070 4.559577 1.532138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354053 0.000000 3 C 2.457452 1.460535 0.000000 4 C 2.849491 2.498003 1.460231 0.000000 5 C 2.429942 2.823558 2.503864 1.459610 0.000000 6 C 1.448597 2.437513 2.861445 2.457238 1.353608 7 H 4.604332 3.445765 2.162540 2.791005 4.228888 8 H 1.090113 2.136637 3.457603 3.938672 3.392272 9 H 2.134550 1.089602 2.183437 3.472211 3.913058 10 C 3.696517 2.461041 1.374391 2.474546 3.772739 11 C 4.214429 3.761306 2.462846 1.368546 2.455847 12 H 3.433289 3.913763 3.476314 2.182378 1.090370 13 H 2.180852 3.397227 3.948232 3.457201 2.138036 14 H 4.862329 4.633493 3.452369 2.150966 2.710840 15 S 4.667531 3.762014 2.810799 3.169168 4.262424 16 O 4.867448 4.196301 3.002331 2.656846 3.703365 17 O 4.436443 3.663586 3.252327 3.822034 4.588983 18 H 4.045067 2.698940 2.146872 3.463814 4.642945 19 H 4.923980 4.218339 2.778837 2.169997 3.457888 6 7 8 9 10 6 C 0.000000 7 H 4.932050 0.000000 8 H 2.180164 5.557753 0.000000 9 H 3.438133 3.705791 2.491029 0.000000 10 C 4.230114 1.083734 4.593228 2.664254 0.000000 11 C 3.692172 2.694834 5.303147 4.634311 2.885650 12 H 2.134684 4.934148 4.305258 5.003164 4.643447 13 H 1.087816 6.013861 2.463609 4.306867 5.315981 14 H 4.053669 3.719976 5.925101 5.577660 3.951566 15 S 4.886721 2.545842 5.551022 4.091175 2.325590 16 O 4.661553 2.775818 5.870805 4.821778 2.870337 17 O 4.860666 3.624764 5.116656 3.823014 3.031927 18 H 4.870255 1.801038 4.762409 2.443772 1.082728 19 H 4.614389 2.098125 6.007234 4.921846 2.681903 11 12 13 14 15 11 C 0.000000 12 H 2.658945 0.000000 13 H 4.590181 2.495503 0.000000 14 H 1.083283 2.462494 4.776229 0.000000 15 S 3.115261 4.880717 5.858825 3.810639 0.000000 16 O 2.102170 4.039334 5.575038 2.528944 1.451948 17 O 4.155401 5.303503 5.730661 4.809256 1.425917 18 H 3.966940 5.588994 5.929614 5.028480 2.796133 19 H 1.084553 3.720780 5.570222 1.811557 3.050426 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 3.705848 3.172195 0.000000 19 H 2.159516 4.317098 3.713195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6577664 0.8107470 0.6888380 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.978370772259 2.544987176580 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 1.922505586948 2.108294143984 1.459494073938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.149904679779 4.124184062679 2.101163810442 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 0.665964320230 6.644557159536 1.103220226653 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 2.883246132360 6.975884732141 -0.503610124688 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 4.475831728110 5.039656218577 -1.011337962619 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 -3.127522941530 5.002230192516 4.378854497861 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 5.308600019803 1.042069085835 -0.464099730702 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 1.519704792545 0.233615900294 2.209838180892 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 -2.057620476326 3.584886459972 3.358763323794 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 -1.020223190335 8.578281785974 1.428485557823 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.212663191844 8.862415338136 -1.263971669873 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.144862415115 5.285927217941 -2.185853776813 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.885364774587 10.331359932464 0.380067389024 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 -4.678833139086 4.230084315166 -0.109175147875 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 -4.114062028107 6.898029905192 -0.411588020921 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 -4.210411604719 2.146517634474 -1.752390286178 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 -2.495071289102 1.682786400368 3.972776918344 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.451106810620 8.616352208647 2.895321217787 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 341.0656367590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540827891098E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.73D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-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 -- -1.16683 -1.09744 -1.08148 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90292 -0.84634 -0.77305 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59126 -0.56412 -0.54224 Alpha occ. eigenvalues -- -0.53457 -0.52714 -0.51714 -0.51029 -0.49623 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43350 -0.42442 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34187 -0.31059 Alpha virt. eigenvalues -- -0.03547 -0.00815 0.02267 0.03182 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10417 0.14093 0.14311 0.15868 Alpha virt. eigenvalues -- 0.16929 0.18167 0.18728 0.19369 0.20680 Alpha virt. eigenvalues -- 0.20815 0.21280 0.21433 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28451 0.29395 Alpha virt. eigenvalues -- 0.29999 0.30514 0.33592 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16683 -1.09744 -1.08148 -1.01589 -0.98975 1 1 C 1S 0.01747 0.28037 -0.16910 0.37492 -0.15787 2 1PX -0.00949 -0.07618 0.03863 -0.01535 0.08772 3 1PY 0.00542 0.07253 -0.03894 0.06647 0.07893 4 1PZ 0.00376 0.03011 -0.01482 -0.00701 -0.07866 5 2 C 1S 0.03683 0.30316 -0.16198 0.15005 -0.36707 6 1PX -0.01454 0.00728 -0.01907 0.15420 0.04007 7 1PY 0.01572 0.10468 -0.04544 -0.00650 -0.01965 8 1PZ 0.00064 -0.03299 0.02460 -0.09600 -0.01965 9 3 C 1S 0.09732 0.38062 -0.12621 -0.27189 -0.31008 10 1PX -0.03426 0.03694 -0.04716 0.15037 0.04025 11 1PY 0.00679 0.03573 0.01159 -0.08268 0.18560 12 1PZ -0.00918 -0.04397 0.02566 -0.06008 -0.06054 13 4 C 1S 0.06824 0.38401 -0.10910 -0.27900 0.29192 14 1PX -0.02355 0.01068 -0.04878 0.16613 0.03758 15 1PY -0.01772 -0.05946 0.03618 -0.04588 0.19157 16 1PZ 0.00482 -0.00587 0.01389 -0.08304 -0.08856 17 5 C 1S 0.02357 0.30744 -0.15112 0.14475 0.38246 18 1PX -0.01038 -0.03232 -0.00486 0.13183 -0.03100 19 1PY -0.00768 -0.09041 0.05321 -0.10973 0.01345 20 1PZ 0.00674 0.04646 -0.01375 -0.05439 0.01741 21 6 C 1S 0.01507 0.27712 -0.16377 0.36618 0.17686 22 1PX -0.00852 -0.09267 0.04620 -0.03900 -0.04928 23 1PY -0.00031 -0.00297 0.00637 -0.04775 0.13498 24 1PZ 0.00494 0.06170 -0.03262 0.03944 -0.00468 25 7 H 1S 0.04546 0.07302 0.00816 -0.13940 -0.09548 26 8 H 1S 0.00366 0.08049 -0.05193 0.14334 -0.06407 27 9 H 1S 0.01328 0.09193 -0.05022 0.03756 -0.16769 28 10 C 1S 0.09891 0.18260 -0.02632 -0.30853 -0.30691 29 1PX -0.00115 0.08349 -0.03485 -0.07195 -0.09606 30 1PY 0.01572 0.03644 0.01524 -0.05434 0.02750 31 1PZ -0.04588 -0.04852 0.01262 0.04136 0.04128 32 11 C 1S 0.04411 0.20574 -0.00317 -0.33858 0.31386 33 1PX -0.00053 0.05327 -0.03959 -0.04415 0.08907 34 1PY -0.02951 -0.08543 0.00428 0.08564 -0.03161 35 1PZ -0.00117 -0.00995 0.00104 -0.01457 -0.04005 36 12 H 1S 0.00665 0.09603 -0.04529 0.03476 0.17747 37 13 H 1S 0.00300 0.07877 -0.04968 0.13844 0.07092 38 14 H 1S 0.01079 0.06887 -0.00159 -0.11765 0.14622 39 15 S 1S 0.62508 -0.05913 0.05844 0.03928 -0.00587 40 1PX 0.12198 0.02345 0.01426 -0.03441 -0.01740 41 1PY 0.01062 0.16668 0.42135 0.08158 -0.00054 42 1PZ -0.18351 0.09967 0.09840 -0.05422 -0.04743 43 1D 0 -0.02556 -0.00848 -0.03373 -0.01126 -0.00119 44 1D+1 -0.01119 0.00764 0.00700 -0.00485 -0.00459 45 1D-1 0.04961 -0.02971 -0.05375 -0.00613 0.00756 46 1D+2 -0.08186 0.00800 -0.02458 -0.01971 -0.00526 47 1D-2 0.00395 0.01384 0.03388 0.00484 0.00162 48 16 O 1S 0.39499 0.16842 0.59397 0.15472 0.03069 49 1PX -0.02493 0.01499 -0.04290 -0.05884 0.02201 50 1PY -0.23569 -0.03145 -0.17859 -0.06520 0.01469 51 1PZ 0.00753 0.03341 0.04040 -0.03086 0.00265 52 17 O 1S 0.47516 -0.28132 -0.47915 -0.02393 0.05904 53 1PX -0.02945 0.02657 0.03266 -0.00836 -0.00905 54 1PY 0.22484 -0.07519 -0.09059 0.00980 0.01410 55 1PZ 0.14911 -0.05971 -0.10122 -0.01356 -0.00148 56 18 H 1S 0.03503 0.05693 -0.01681 -0.10546 -0.14019 57 19 H 1S 0.02623 0.08192 0.01785 -0.15048 0.09578 6 7 8 9 10 O O O O O Eigenvalues -- -0.90292 -0.84634 -0.77305 -0.74642 -0.71335 1 1 C 1S 0.30197 0.27560 0.10351 -0.14675 0.19186 2 1PX -0.08463 0.16804 0.14121 -0.00144 0.04886 3 1PY -0.14293 0.05069 0.14541 0.10899 -0.12686 4 1PZ 0.09570 -0.12546 -0.13056 -0.02701 0.00514 5 2 C 1S 0.28018 -0.19862 -0.29889 0.04889 -0.12705 6 1PX 0.16269 0.12111 0.01999 -0.15540 0.18489 7 1PY -0.05312 -0.07507 0.18800 0.06593 -0.06203 8 1PZ -0.08805 -0.06440 -0.06072 0.09163 -0.09871 9 3 C 1S -0.13626 -0.18332 0.20349 0.16185 -0.13087 10 1PX 0.14820 -0.22230 0.01401 0.04673 -0.09432 11 1PY 0.01975 -0.00038 0.30604 -0.09992 0.13130 12 1PZ -0.08516 0.12755 -0.08080 0.02861 0.05412 13 4 C 1S 0.10873 -0.20001 0.21736 -0.14601 0.16045 14 1PX -0.13711 -0.17435 -0.10167 -0.08220 0.11981 15 1PY 0.14119 0.14440 -0.25717 -0.06347 0.03454 16 1PZ 0.04166 0.06547 0.14585 0.06730 -0.08911 17 5 C 1S -0.30084 -0.17132 -0.28634 -0.07352 0.10647 18 1PX -0.13930 0.14449 -0.05289 0.15106 -0.18575 19 1PY 0.06891 -0.04313 -0.17301 -0.07638 0.08888 20 1PZ 0.07010 -0.08818 0.08585 -0.08110 0.10131 21 6 C 1S -0.26350 0.30231 0.10909 0.16773 -0.18834 22 1PX 0.03377 0.11953 0.06542 0.05363 -0.07109 23 1PY -0.20572 -0.15391 -0.22700 0.06317 -0.09174 24 1PZ 0.03398 -0.03770 0.02120 -0.05281 0.07408 25 7 H 1S -0.13514 0.20960 -0.07436 -0.10491 0.18006 26 8 H 1S 0.15058 0.18163 0.05577 -0.11081 0.16357 27 9 H 1S 0.11606 -0.07445 -0.25269 0.02449 -0.06667 28 10 C 1S -0.33196 0.31803 -0.16508 -0.09027 0.23982 29 1PX -0.02964 -0.09541 0.07804 0.16669 -0.10607 30 1PY 0.00326 0.02337 0.14301 -0.01675 0.00498 31 1PZ 0.01044 0.05889 -0.08022 -0.02334 0.13819 32 11 C 1S 0.36738 0.27438 -0.15000 0.12062 -0.20910 33 1PX 0.01721 -0.09136 0.02574 -0.14442 0.10421 34 1PY -0.00265 0.05762 -0.17514 0.07423 -0.11821 35 1PZ -0.00292 0.05002 0.04923 0.02338 -0.07163 36 12 H 1S -0.12569 -0.06550 -0.24986 -0.04259 0.05753 37 13 H 1S -0.12718 0.19357 0.05819 0.12448 -0.15391 38 14 H 1S 0.16783 0.13577 -0.17390 0.08555 -0.13449 39 15 S 1S -0.04029 0.03298 -0.00686 -0.41638 -0.31012 40 1PX -0.01675 0.03055 0.00519 0.01559 0.02090 41 1PY 0.00272 -0.03438 0.01494 -0.00284 -0.00064 42 1PZ -0.05381 0.07903 -0.02596 -0.08779 -0.00344 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00134 44 1D+1 -0.00519 0.00552 -0.00104 -0.00488 0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01275 -0.00117 46 1D+2 -0.00409 0.01052 0.00028 -0.00765 -0.00642 47 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 48 16 O 1S 0.05735 -0.05201 -0.03166 0.41802 0.29722 49 1PX 0.03531 0.04914 -0.00434 0.07450 0.01837 50 1PY 0.03724 0.03401 -0.03255 0.25310 0.15712 51 1PZ 0.00902 0.05789 -0.01114 -0.02187 -0.04167 52 17 O 1S 0.06578 -0.01846 -0.00137 0.40032 0.31359 53 1PX -0.00669 0.00849 0.00028 0.03151 0.03575 54 1PY 0.00565 -0.00716 0.00762 -0.14188 -0.15209 55 1PZ -0.01139 0.02219 -0.01045 -0.13647 -0.11187 56 18 H 1S -0.14839 0.15598 -0.17927 -0.06041 0.15031 57 19 H 1S 0.15471 0.19281 -0.06939 0.12467 -0.16431 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59126 -0.56412 -0.54224 1 1 C 1S 0.03721 -0.02563 0.18476 -0.01427 -0.02114 2 1PX 0.25909 -0.12198 0.10285 -0.04047 0.13827 3 1PY -0.22775 -0.24829 -0.12722 0.01212 -0.11637 4 1PZ -0.11135 0.14833 -0.04250 -0.07609 -0.02681 5 2 C 1S 0.00628 0.07845 -0.18115 0.00655 -0.00798 6 1PX -0.11184 0.19915 0.05138 -0.07866 -0.04876 7 1PY -0.22491 -0.20046 0.18751 -0.05291 -0.05413 8 1PZ 0.12759 -0.07272 -0.10205 -0.08103 0.08932 9 3 C 1S 0.10235 -0.02700 0.20193 -0.05866 0.02355 10 1PX -0.15141 -0.08165 -0.16000 -0.10884 0.12621 11 1PY -0.05269 0.27297 -0.03027 -0.07554 0.08720 12 1PZ 0.09872 -0.01188 0.05992 -0.20844 -0.02666 13 4 C 1S 0.09191 -0.02705 -0.21223 0.01083 0.06887 14 1PX -0.11658 -0.17189 0.10950 -0.11277 0.09390 15 1PY 0.15453 -0.16603 -0.14007 -0.01973 -0.13603 16 1PZ 0.02318 0.17007 -0.05918 -0.21469 0.02865 17 5 C 1S 0.00553 0.08367 0.17286 -0.01082 0.01843 18 1PX -0.00714 0.23850 0.00784 -0.08587 -0.04003 19 1PY 0.27422 0.02788 0.20130 -0.05559 0.01577 20 1PZ -0.07673 -0.16283 -0.07568 -0.05907 0.05482 21 6 C 1S 0.03865 -0.03063 -0.19099 0.01699 -0.01864 22 1PX 0.30368 -0.01605 -0.14039 -0.04025 0.10154 23 1PY -0.00754 0.30614 -0.03169 -0.03897 0.03071 24 1PZ -0.20123 -0.07333 0.09176 -0.05557 -0.04730 25 7 H 1S -0.18850 0.14146 -0.11892 -0.11857 0.02550 26 8 H 1S 0.25520 0.03183 0.21015 -0.02026 0.12019 27 9 H 1S 0.17611 0.10695 -0.24340 0.02850 0.06259 28 10 C 1S -0.06818 -0.05980 -0.02749 -0.04054 -0.01656 29 1PX 0.25309 -0.06634 0.26012 -0.09834 -0.07596 30 1PY -0.02639 0.32434 0.11951 -0.11916 -0.06313 31 1PZ -0.14574 -0.02006 -0.21402 -0.22741 0.09533 32 11 C 1S -0.06469 -0.05332 0.01700 -0.04896 -0.03259 33 1PX 0.22173 -0.17268 -0.20520 -0.07232 -0.13489 34 1PY -0.15028 -0.20811 0.29061 -0.13098 -0.00029 35 1PZ -0.09521 0.21584 -0.00985 -0.19797 0.06724 36 12 H 1S 0.18348 0.11601 0.24068 -0.03701 -0.00015 37 13 H 1S 0.25334 0.02629 -0.21260 0.00526 0.07181 38 14 H 1S -0.07235 -0.22066 0.18055 -0.03617 -0.04283 39 15 S 1S -0.03078 -0.00738 0.01931 0.00656 0.07341 40 1PX 0.00196 0.06354 0.04066 0.39683 -0.22182 41 1PY 0.03502 0.00453 -0.02768 -0.18258 -0.30974 42 1PZ -0.08732 0.08973 -0.00885 0.21484 -0.00514 43 1D 0 -0.00267 -0.00281 0.00171 -0.01157 0.01558 44 1D+1 -0.00337 0.00291 -0.00067 -0.01491 0.01179 45 1D-1 -0.01246 0.01549 0.00859 0.01641 0.06066 46 1D+2 -0.00075 0.00394 0.00908 0.03261 -0.01041 47 1D-2 0.00189 0.00698 -0.00376 0.00073 -0.02734 48 16 O 1S -0.01548 -0.02774 0.00331 0.09512 0.27011 49 1PX -0.02266 0.07666 0.04001 0.45803 -0.05681 50 1PY -0.06272 -0.00539 0.04551 0.12548 0.48167 51 1PZ -0.09600 0.13700 0.01602 0.15920 -0.00998 52 17 O 1S -0.00676 0.05627 -0.05063 -0.08553 -0.25809 53 1PX 0.00319 0.04399 0.01647 0.29431 -0.30337 54 1PY 0.02287 -0.05173 0.05082 -0.00577 0.20722 55 1PZ -0.04025 0.00121 0.03787 0.26852 0.35872 56 18 H 1S -0.07795 -0.21217 -0.17335 0.02490 0.06885 57 19 H 1S -0.19352 0.16457 0.10395 -0.08817 0.09184 16 17 18 19 20 O O O O O Eigenvalues -- -0.53457 -0.52714 -0.51714 -0.51029 -0.49623 1 1 C 1S -0.02190 0.03189 0.05411 -0.04935 0.00708 2 1PX 0.17895 -0.23974 -0.09765 -0.13008 0.09942 3 1PY -0.04145 0.11251 0.13254 0.02552 0.33991 4 1PZ -0.10212 0.12751 0.00204 0.02955 -0.01302 5 2 C 1S 0.02371 0.05971 -0.02724 0.05484 0.07001 6 1PX -0.18507 0.11679 0.03890 0.06130 -0.08360 7 1PY 0.06856 0.40591 0.02083 -0.12798 -0.03351 8 1PZ 0.10021 -0.17710 -0.07165 -0.05246 0.21971 9 3 C 1S 0.03915 0.04623 -0.03069 0.01778 -0.04980 10 1PX 0.21356 0.15761 -0.18987 -0.15554 0.01917 11 1PY -0.03515 -0.03193 -0.13946 0.07386 -0.14785 12 1PZ -0.14808 -0.08103 0.08453 0.01859 0.20620 13 4 C 1S 0.02354 -0.04401 -0.02534 -0.01002 -0.05466 14 1PX 0.17813 -0.17285 -0.15872 0.01725 0.13885 15 1PY -0.12353 0.06525 0.24174 -0.02025 0.22685 16 1PZ -0.05130 0.06951 0.03786 -0.13000 0.01339 17 5 C 1S 0.01955 -0.06580 0.01701 -0.06872 0.04238 18 1PX -0.14726 0.06085 0.08308 -0.07895 -0.08222 19 1PY 0.17198 0.40645 -0.01096 -0.10191 0.18448 20 1PZ 0.06764 -0.17304 -0.05842 0.00109 0.14734 21 6 C 1S -0.03618 -0.03058 0.01364 0.05905 0.02617 22 1PX 0.20445 0.23942 -0.18039 0.03925 0.03045 23 1PY -0.11159 -0.06669 -0.04224 0.00151 -0.28769 24 1PZ -0.09214 -0.14955 0.11795 -0.08920 0.20227 25 7 H 1S 0.07313 0.09730 -0.20780 0.17830 0.18944 26 8 H 1S 0.11441 -0.17787 -0.09155 -0.11133 -0.13544 27 9 H 1S 0.02165 -0.29551 -0.05258 0.08159 0.12652 28 10 C 1S -0.06369 0.02044 -0.01743 0.02967 -0.02585 29 1PX -0.20498 -0.13092 0.18669 0.00478 0.06034 30 1PY 0.00225 0.02117 -0.13533 0.42988 0.39027 31 1PZ 0.02502 0.09378 -0.20384 -0.08230 0.05951 32 11 C 1S -0.02748 -0.02142 0.01520 -0.03224 -0.04346 33 1PX -0.13850 0.10991 0.10563 0.15920 -0.01859 34 1PY 0.10636 -0.08588 -0.26499 0.25718 -0.12914 35 1PZ 0.09414 -0.08810 0.08017 -0.37947 0.16293 36 12 H 1S 0.09191 0.29318 0.02105 -0.10796 0.09899 37 13 H 1S 0.13006 0.17896 -0.15503 0.09470 -0.07924 38 14 H 1S 0.01201 -0.01747 -0.18873 0.29770 -0.17228 39 15 S 1S 0.07585 -0.00162 0.08325 0.05319 -0.02536 40 1PX -0.04369 -0.00840 -0.24930 -0.12901 0.11600 41 1PY 0.07948 -0.05543 -0.06324 -0.05506 -0.05350 42 1PZ 0.34086 -0.00627 0.24234 0.13950 -0.02370 43 1D 0 -0.04885 0.00610 -0.04646 -0.01258 0.00826 44 1D+1 0.01740 -0.00049 0.03380 0.02094 -0.01473 45 1D-1 0.01006 0.00270 0.02943 0.00888 0.02581 46 1D+2 -0.04057 0.00249 -0.05447 -0.01571 0.00857 47 1D-2 0.00602 -0.00168 -0.00099 -0.00286 -0.00702 48 16 O 1S -0.08599 0.05083 0.05630 0.05406 0.03586 49 1PX -0.12474 0.02938 -0.23396 -0.11635 0.12714 50 1PY -0.12768 0.06847 0.09125 0.10293 0.05876 51 1PZ 0.40030 -0.05064 0.28469 0.05858 0.02330 52 17 O 1S 0.20932 -0.04066 0.06780 0.02818 -0.06075 53 1PX 0.03643 -0.02988 -0.24968 -0.14190 0.10624 54 1PY -0.37219 0.03569 -0.26978 -0.14168 0.12742 55 1PZ 0.02235 0.05641 0.17353 0.10514 0.08067 56 18 H 1S 0.00488 0.02789 0.00654 -0.28406 -0.27269 57 19 H 1S 0.12446 -0.11242 -0.01129 -0.27507 0.09280 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43350 -0.42442 1 1 C 1S -0.00164 0.03048 0.00690 0.01486 0.00817 2 1PX 0.11062 0.28683 -0.07780 0.02823 0.05024 3 1PY -0.03916 -0.07551 -0.01350 0.31430 0.07591 4 1PZ 0.32505 -0.08920 -0.24456 -0.01773 0.02510 5 2 C 1S -0.02770 0.00488 0.00714 -0.01801 -0.00690 6 1PX 0.25216 -0.22477 -0.18186 0.06686 0.02068 7 1PY 0.08977 0.15408 -0.06959 -0.30218 -0.05346 8 1PZ 0.17340 0.21078 -0.14178 0.10404 0.06658 9 3 C 1S 0.02278 0.05791 0.00768 0.00234 0.01045 10 1PX 0.08786 0.26413 0.00384 -0.03807 0.01324 11 1PY 0.08956 -0.09197 0.01528 0.34547 0.08973 12 1PZ 0.21235 -0.04242 -0.10928 -0.05563 -0.02369 13 4 C 1S 0.02281 -0.06336 -0.00115 0.01129 0.01116 14 1PX 0.14895 -0.27699 -0.01817 -0.11993 -0.10684 15 1PY 0.06822 0.04909 0.01508 -0.29002 -0.06143 16 1PZ 0.27283 0.08626 0.15370 0.15395 0.04608 17 5 C 1S -0.03333 -0.00303 -0.00505 -0.01065 -0.01871 18 1PX 0.22425 0.26408 0.03559 0.10757 0.08852 19 1PY -0.01660 -0.07989 0.01525 0.25285 0.05063 20 1PZ 0.25895 -0.18697 -0.11837 -0.09221 -0.05100 21 6 C 1S 0.00553 -0.02911 -0.00091 0.01795 0.00648 22 1PX 0.19363 -0.25684 -0.15987 -0.03887 -0.02853 23 1PY 0.20704 0.10014 -0.07028 -0.25505 -0.03202 24 1PZ 0.22913 0.15166 -0.08847 0.17823 0.08646 25 7 H 1S -0.10214 0.16642 0.05016 -0.10171 -0.02798 26 8 H 1S 0.01944 0.23749 0.01744 -0.17210 -0.02047 27 9 H 1S -0.06642 -0.01356 0.04388 0.24694 0.05672 28 10 C 1S -0.01313 -0.05467 -0.01169 -0.02088 -0.01029 29 1PX 0.09835 -0.16773 -0.10503 -0.05118 -0.03000 30 1PY -0.10086 0.12022 0.04592 -0.17571 -0.06240 31 1PZ 0.01486 0.19136 -0.02751 -0.00382 0.00911 32 11 C 1S 0.00241 0.03785 0.02886 -0.02398 -0.01985 33 1PX 0.18253 0.15940 0.14569 -0.05429 0.04862 34 1PY 0.14385 -0.09801 0.07639 0.13259 0.01211 35 1PZ -0.00634 -0.21877 0.17712 -0.08418 -0.15171 36 12 H 1S -0.07572 0.03086 0.05150 0.24633 0.06128 37 13 H 1S 0.04231 -0.24985 -0.07424 -0.12855 -0.06244 38 14 H 1S 0.10683 0.05572 0.00498 0.12885 0.06963 39 15 S 1S 0.00181 0.01398 -0.02030 0.01522 0.00920 40 1PX 0.15968 -0.01855 0.05214 -0.01913 -0.00130 41 1PY -0.07434 -0.01700 -0.04489 -0.01163 0.07679 42 1PZ 0.14051 0.02940 0.01638 0.00644 0.02163 43 1D 0 -0.05229 -0.00901 -0.03631 -0.01705 0.07000 44 1D+1 -0.02177 0.00638 -0.03868 0.01333 -0.02845 45 1D-1 -0.01107 -0.00249 -0.07591 -0.03872 0.12109 46 1D+2 -0.03282 -0.00837 -0.02064 -0.00522 0.03989 47 1D-2 -0.02976 0.03577 -0.12933 0.04128 -0.10639 48 16 O 1S 0.04377 0.00141 0.04449 -0.00846 -0.00585 49 1PX 0.01550 0.14027 -0.46422 0.11591 -0.32836 50 1PY -0.02685 -0.04932 0.08796 -0.08719 0.26606 51 1PZ 0.03727 -0.00671 -0.34581 -0.12881 0.51008 52 17 O 1S -0.00491 0.00505 -0.01090 0.01011 0.00141 53 1PX 0.26798 -0.10749 0.47221 -0.13620 0.32144 54 1PY -0.14374 -0.07517 -0.11406 -0.15113 0.45462 55 1PZ 0.29543 0.04286 0.29317 0.03638 -0.28762 56 18 H 1S 0.05065 -0.04596 -0.02520 0.13933 0.04915 57 19 H 1S -0.11042 -0.18910 0.02596 -0.05179 -0.11262 26 27 28 29 30 O O O O V Eigenvalues -- -0.39985 -0.37824 -0.34187 -0.31059 -0.03547 1 1 C 1S 0.00448 0.00096 0.00158 0.00369 0.00035 2 1PX -0.10424 -0.22115 -0.05881 -0.13538 0.19443 3 1PY -0.01515 -0.09210 -0.02306 -0.05178 0.08129 4 1PZ -0.09671 -0.35667 -0.08223 -0.18439 0.29685 5 2 C 1S -0.02149 0.00097 -0.00417 -0.01104 -0.00906 6 1PX 0.10362 -0.25599 0.05753 -0.15886 -0.13973 7 1PY -0.01877 -0.10320 0.01736 -0.07849 -0.07080 8 1PZ 0.06155 -0.37386 0.07661 -0.27844 -0.23025 9 3 C 1S 0.01652 0.01239 0.00865 0.00431 0.01241 10 1PX 0.15774 0.01317 0.13236 0.05228 -0.17921 11 1PY 0.11683 0.02533 0.05738 0.01475 -0.04823 12 1PZ 0.35670 -0.01769 0.22662 0.14531 -0.30009 13 4 C 1S 0.01276 0.00721 0.00845 0.00243 0.00354 14 1PX 0.01357 0.20905 0.16370 -0.11134 -0.03893 15 1PY -0.03588 0.09709 0.08312 -0.06927 -0.03789 16 1PZ 0.01107 0.37545 0.25501 -0.17915 -0.05766 17 5 C 1S 0.00054 -0.01735 -0.00364 0.00974 -0.01195 18 1PX -0.20818 0.19974 -0.07457 0.14268 -0.15999 19 1PY -0.07369 0.07074 -0.03698 0.07136 -0.07335 20 1PZ -0.28632 0.22125 -0.12050 0.24808 -0.27256 21 6 C 1S 0.00269 0.00275 0.00185 -0.00173 0.00091 22 1PX -0.21268 0.00216 -0.16263 0.16596 0.09761 23 1PY -0.10755 0.01238 -0.06419 0.06260 0.04274 24 1PZ -0.34334 0.04024 -0.24078 0.23769 0.15000 25 7 H 1S -0.02397 0.00910 -0.06038 0.00566 0.03856 26 8 H 1S -0.02958 0.00576 -0.00169 -0.00650 -0.00267 27 9 H 1S 0.00659 0.00864 -0.00154 -0.00514 0.00700 28 10 C 1S -0.03830 0.00161 -0.02784 -0.05744 -0.04047 29 1PX 0.29368 -0.01891 0.01811 0.28209 0.21126 30 1PY -0.04305 0.00258 -0.02826 -0.00197 0.01405 31 1PZ 0.38771 0.01226 -0.03826 0.39110 0.30764 32 11 C 1S -0.00847 -0.02847 -0.02557 0.01573 -0.03016 33 1PX -0.01660 0.21282 0.10192 -0.24957 0.32535 34 1PY 0.02214 0.14188 0.05450 -0.16351 0.20215 35 1PZ -0.03396 0.10904 0.07701 -0.25123 0.33675 36 12 H 1S 0.00696 0.00629 -0.00270 0.00191 0.00492 37 13 H 1S 0.01169 -0.01737 -0.00076 0.00585 -0.00294 38 14 H 1S 0.02587 0.05518 0.00128 -0.01473 -0.00334 39 15 S 1S -0.12826 -0.12420 0.40052 0.22286 0.06950 40 1PX 0.05686 0.10186 -0.09561 -0.19478 -0.18851 41 1PY 0.01821 -0.02372 -0.07406 0.03717 -0.05008 42 1PZ -0.07175 -0.01447 0.26013 0.00771 -0.01083 43 1D 0 -0.08098 -0.00556 0.11074 0.00093 -0.01033 44 1D+1 -0.02486 0.01597 -0.00141 -0.03547 -0.03057 45 1D-1 0.07677 0.08473 -0.10771 -0.06425 0.00152 46 1D+2 -0.11445 -0.04964 0.22872 0.08443 0.05582 47 1D-2 0.00836 0.06149 0.01221 -0.02919 0.02783 48 16 O 1S -0.01922 0.04051 0.03107 -0.05294 0.04932 49 1PX 0.04149 0.20488 0.26796 0.04672 0.20278 50 1PY -0.17939 -0.08994 0.29764 0.10165 0.02071 51 1PZ 0.25933 0.25094 -0.12141 -0.05788 0.10057 52 17 O 1S -0.02274 -0.01577 0.01668 0.00309 -0.01200 53 1PX 0.05405 -0.20823 0.11601 0.22868 0.11344 54 1PY 0.02667 0.14341 -0.12513 -0.15820 -0.02196 55 1PZ 0.29400 -0.00886 -0.38173 -0.00866 -0.01176 56 18 H 1S 0.05511 0.00593 -0.00528 0.01740 0.00938 57 19 H 1S -0.01376 -0.08129 -0.03803 0.01149 -0.01292 31 32 33 34 35 V V V V V Eigenvalues -- -0.00815 0.02267 0.03182 0.04514 0.09321 1 1 C 1S -0.00101 -0.00010 -0.00205 0.00245 0.00569 2 1PX -0.02235 -0.10062 -0.14842 0.21032 0.18654 3 1PY -0.01021 -0.04321 -0.06129 0.08887 0.08088 4 1PZ -0.03404 -0.14879 -0.23560 0.32163 0.29080 5 2 C 1S -0.00665 -0.00196 -0.00828 -0.00242 -0.00431 6 1PX -0.05899 0.01782 0.25217 -0.11390 -0.18800 7 1PY -0.03434 0.00241 0.08426 -0.04828 -0.07500 8 1PZ -0.10458 0.02284 0.36259 -0.17600 -0.28387 9 3 C 1S -0.00386 0.02484 0.00333 -0.02123 0.03618 10 1PX 0.14041 0.11883 -0.15321 -0.10760 0.19563 11 1PY 0.05256 0.05457 -0.05224 -0.06348 0.10283 12 1PZ 0.18659 0.21954 -0.28392 -0.17750 0.33788 13 4 C 1S -0.00757 -0.01523 -0.00802 0.02055 -0.03404 14 1PX -0.12990 -0.10285 -0.16403 0.12392 -0.19224 15 1PY -0.05625 -0.05382 -0.09452 0.05241 -0.08688 16 1PZ -0.19870 -0.16562 -0.26915 0.21001 -0.32650 17 5 C 1S -0.00199 0.00446 -0.00982 0.00289 0.00320 18 1PX -0.08941 -0.06719 0.26145 0.09747 0.19287 19 1PY -0.03861 -0.02709 0.10678 0.04213 0.08307 20 1PZ -0.13876 -0.08679 0.35905 0.15048 0.28942 21 6 C 1S 0.00140 0.00110 -0.00079 -0.00277 -0.00387 22 1PX 0.13519 0.11991 -0.13831 -0.19224 -0.18849 23 1PY 0.05648 0.04813 -0.06167 -0.08071 -0.07826 24 1PZ 0.20583 0.18187 -0.21113 -0.29357 -0.28920 25 7 H 1S -0.04461 -0.02870 0.01938 0.00360 -0.02971 26 8 H 1S -0.00125 -0.00062 -0.00299 -0.00200 -0.00174 27 9 H 1S 0.00159 -0.00075 0.00294 -0.00169 0.00682 28 10 C 1S -0.05031 0.01467 -0.03762 -0.04608 0.02531 29 1PX 0.09947 -0.10409 0.16920 0.15396 -0.14510 30 1PY -0.00829 -0.00798 0.00559 -0.00344 0.00490 31 1PZ 0.14311 -0.16406 0.22970 0.19279 -0.16361 32 11 C 1S 0.00151 0.01106 -0.00555 0.01878 0.00571 33 1PX 0.10628 0.07128 0.21387 -0.21094 0.15276 34 1PY 0.06368 0.04340 0.12380 -0.12090 0.08010 35 1PZ 0.12105 0.08845 0.21784 -0.20419 0.13954 36 12 H 1S 0.00027 -0.00036 0.00190 0.00142 -0.00708 37 13 H 1S -0.00122 0.00095 -0.00417 0.00197 0.00182 38 14 H 1S -0.01026 -0.00656 -0.01344 0.01729 -0.02411 39 15 S 1S 0.04109 -0.17548 0.02165 -0.07289 0.00054 40 1PX 0.60106 -0.42787 0.02351 0.01982 -0.03228 41 1PY -0.12439 -0.12762 -0.08785 -0.06517 -0.15998 42 1PZ 0.32405 0.43594 0.12936 0.44836 -0.15196 43 1D 0 0.05868 -0.00702 0.00179 0.01409 -0.02388 44 1D+1 0.03528 -0.08697 -0.01911 -0.05626 0.02737 45 1D-1 -0.01613 0.06042 0.00055 0.04009 -0.06569 46 1D+2 -0.02527 -0.12322 0.00477 -0.10669 0.01394 47 1D-2 0.01014 0.02515 0.02144 0.00046 0.03680 48 16 O 1S 0.01290 0.10001 0.04085 0.02252 0.04725 49 1PX -0.26847 0.13184 0.02213 -0.08294 0.00340 50 1PY 0.06703 -0.29561 -0.01153 -0.14254 -0.04263 51 1PZ -0.12886 -0.15732 -0.00534 -0.20531 0.09296 52 17 O 1S -0.00655 0.09221 -0.00051 0.07035 -0.05599 53 1PX -0.30369 0.15184 -0.00944 -0.05151 0.04900 54 1PY 0.03330 0.35048 0.03463 0.22929 -0.07004 55 1PZ -0.17768 0.00509 -0.05491 -0.04835 -0.05548 56 18 H 1S -0.00952 -0.00749 0.00119 -0.01247 0.00418 57 19 H 1S 0.02335 0.01804 0.00981 0.00289 0.01673 36 37 38 39 40 V V V V V Eigenvalues -- 0.10417 0.14093 0.14311 0.15868 0.16929 1 1 C 1S 0.00069 0.06622 -0.02321 -0.17000 0.16968 2 1PX 0.03545 0.07499 0.11454 -0.04587 0.16723 3 1PY 0.01569 0.22725 -0.06853 -0.33919 0.31226 4 1PZ 0.05126 -0.11622 -0.05087 0.12168 -0.19634 5 2 C 1S -0.00216 0.05512 -0.17339 -0.11809 -0.14736 6 1PX -0.03383 -0.00653 0.30458 0.10510 0.28270 7 1PY -0.01606 0.15977 -0.29377 -0.16942 -0.15212 8 1PZ -0.05697 -0.03388 -0.13266 -0.01903 -0.14183 9 3 C 1S 0.01251 0.11926 0.14047 0.42717 0.23727 10 1PX 0.05227 0.04997 0.34536 0.12268 0.13696 11 1PY 0.03128 0.46971 -0.27490 0.17318 -0.21452 12 1PZ 0.07277 -0.15651 -0.12481 -0.15338 -0.04138 13 4 C 1S -0.01697 -0.05854 0.09471 -0.35221 -0.16142 14 1PX -0.05445 0.21705 0.33505 -0.10554 -0.22104 15 1PY -0.02672 0.43045 -0.09551 0.33778 -0.00217 16 1PZ -0.11326 -0.24831 -0.17289 0.00362 0.15052 17 5 C 1S -0.00249 -0.11015 -0.14078 0.12562 0.13896 18 1PX 0.04993 0.15528 0.30719 -0.16241 -0.29303 19 1PY 0.01999 0.14364 -0.03298 -0.05024 0.14356 20 1PZ 0.06306 -0.15695 -0.20614 0.11806 0.15455 21 6 C 1S -0.00118 -0.05682 0.00976 0.18096 -0.13093 22 1PX -0.03607 0.03994 0.09457 -0.09720 -0.03369 23 1PY -0.01506 0.24185 -0.10973 -0.30815 0.41395 24 1PZ -0.05736 -0.08426 -0.02810 0.15075 -0.09139 25 7 H 1S -0.02019 -0.06507 0.14941 0.00640 0.10037 26 8 H 1S -0.00103 0.05670 -0.17096 -0.07463 -0.07716 27 9 H 1S 0.00361 0.18394 -0.02560 -0.04311 0.12122 28 10 C 1S -0.00093 0.02898 0.06471 -0.10263 -0.06592 29 1PX -0.02023 0.08719 0.13143 -0.08410 -0.05476 30 1PY -0.01279 0.08902 -0.04140 0.01002 -0.07394 31 1PZ -0.03689 -0.02702 -0.11084 0.05512 0.01522 32 11 C 1S -0.01124 -0.03454 0.10075 0.04833 0.02272 33 1PX 0.11113 -0.03754 0.14722 -0.02458 -0.04124 34 1PY 0.05908 0.10113 -0.13074 0.04361 0.00124 35 1PZ 0.09828 -0.09235 -0.08763 -0.03719 0.04918 36 12 H 1S -0.00297 -0.18688 0.03187 0.02026 -0.17165 37 13 H 1S -0.00152 -0.10093 -0.13682 0.08144 0.04765 38 14 H 1S -0.02017 -0.15603 -0.04217 -0.12306 0.02146 39 15 S 1S 0.00724 -0.00153 -0.00078 0.00155 0.00134 40 1PX 0.01050 -0.00644 -0.00206 0.00261 0.00351 41 1PY 0.70635 -0.01083 -0.00277 -0.00339 0.00227 42 1PZ 0.16283 0.00497 -0.00804 0.00220 -0.00163 43 1D 0 0.12293 -0.00578 -0.00024 -0.00167 0.00186 44 1D+1 -0.03154 -0.00079 0.00169 -0.00327 -0.00198 45 1D-1 0.24993 -0.00289 -0.00310 -0.00174 -0.00005 46 1D+2 0.07015 -0.00421 -0.00198 -0.00375 -0.00086 47 1D-2 -0.14534 0.00440 -0.00119 0.00057 -0.00202 48 16 O 1S -0.16437 0.00125 0.00063 -0.00076 -0.00078 49 1PX 0.15186 -0.00095 0.00122 -0.00439 -0.00105 50 1PY 0.28824 -0.01021 -0.00343 -0.00161 0.00252 51 1PZ -0.14111 -0.00365 0.00158 -0.00133 0.00138 52 17 O 1S 0.16913 -0.00087 -0.00159 -0.00077 -0.00028 53 1PX -0.11580 0.00401 0.00196 0.00068 -0.00113 54 1PY 0.11639 0.00288 -0.00237 -0.00098 -0.00185 55 1PZ 0.29296 -0.00396 -0.00040 -0.00251 -0.00006 56 18 H 1S 0.02151 0.14535 -0.05893 0.09316 -0.05114 57 19 H 1S -0.00358 0.11438 0.11366 -0.02928 -0.10500 41 42 43 44 45 V V V V V Eigenvalues -- 0.18167 0.18728 0.19369 0.20680 0.20815 1 1 C 1S -0.23107 -0.15218 -0.03369 0.45042 0.02205 2 1PX 0.19446 -0.00232 0.32823 -0.11363 0.06956 3 1PY 0.02138 -0.05362 -0.13527 -0.12049 0.00631 4 1PZ -0.12862 0.02412 -0.17651 0.10383 -0.04799 5 2 C 1S 0.17945 0.02253 0.27245 -0.21866 0.04179 6 1PX 0.14235 0.05915 0.15238 -0.29259 -0.01210 7 1PY 0.17571 -0.07348 0.04100 -0.10494 0.14839 8 1PZ -0.14869 -0.03278 -0.11122 0.21642 -0.03286 9 3 C 1S -0.30719 -0.18686 0.04019 -0.12080 -0.06507 10 1PX 0.26304 0.28073 -0.12279 0.20221 -0.06456 11 1PY 0.15387 -0.07124 -0.04129 0.04550 0.10548 12 1PZ -0.17105 -0.10912 0.08084 -0.11634 0.03364 13 4 C 1S -0.26573 0.32878 0.21251 0.05100 -0.07853 14 1PX -0.05566 -0.27147 -0.17377 -0.08506 -0.13882 15 1PY -0.12091 0.20770 0.16232 0.07654 0.00130 16 1PZ 0.07738 0.06169 0.03800 0.01356 0.10792 17 5 C 1S 0.16538 -0.21520 0.23347 0.22442 0.19245 18 1PX -0.08955 -0.10806 0.14534 0.13046 0.01699 19 1PY -0.16867 0.15268 -0.11932 -0.02831 -0.21890 20 1PZ 0.10982 0.04472 -0.05743 -0.07661 0.04966 21 6 C 1S -0.08938 0.24725 0.00638 -0.26370 -0.21117 22 1PX 0.06570 -0.18919 0.28365 0.03650 0.08705 23 1PY -0.11799 0.07767 -0.15750 -0.06147 -0.10807 24 1PZ -0.01267 0.09377 -0.14591 -0.00457 -0.02545 25 7 H 1S -0.05914 0.16741 -0.11039 0.08748 0.38985 26 8 H 1S 0.04641 0.09837 -0.31730 -0.32823 -0.06653 27 9 H 1S 0.10691 -0.07519 -0.11383 -0.05029 0.10779 28 10 C 1S 0.21976 0.11692 -0.00826 0.04318 -0.11713 29 1PX 0.32494 0.27298 -0.13148 0.19487 0.12432 30 1PY 0.19494 -0.02741 0.01398 0.07335 -0.32714 31 1PZ -0.18299 -0.18485 0.09224 -0.13464 -0.10628 32 11 C 1S 0.16207 -0.30301 -0.12869 0.01422 -0.13629 33 1PX 0.04093 -0.20994 -0.21581 -0.13993 0.23546 34 1PY -0.17277 0.30865 0.19034 0.05839 0.14360 35 1PZ 0.08115 0.01688 0.09512 0.10481 -0.30582 36 12 H 1S 0.08344 0.07007 -0.11629 -0.18979 0.05161 37 13 H 1S 0.02504 -0.00759 -0.31008 0.19332 0.09606 38 14 H 1S 0.06974 -0.00517 0.01816 0.01919 -0.18482 39 15 S 1S -0.00352 -0.00170 0.00156 -0.00137 -0.00063 40 1PX -0.01086 -0.00883 -0.00006 -0.00323 0.00421 41 1PY -0.00404 0.00202 0.00270 -0.00099 -0.00160 42 1PZ -0.00388 -0.00382 0.00129 -0.00077 -0.00019 43 1D 0 -0.00602 -0.00261 0.00170 -0.00329 -0.00209 44 1D+1 0.01025 0.00237 -0.00162 0.00384 -0.00783 45 1D-1 0.00155 0.00240 0.00061 0.00224 -0.00131 46 1D+2 0.00427 0.00327 -0.00088 0.00120 0.00210 47 1D-2 -0.00264 0.00332 0.00234 0.00017 0.00106 48 16 O 1S 0.00220 -0.00057 -0.00037 0.00084 -0.00126 49 1PX -0.00798 0.01170 0.00476 -0.00101 0.00521 50 1PY -0.00205 -0.00324 0.00012 -0.00119 0.00080 51 1PZ 0.00043 0.00103 0.00210 0.00019 -0.00326 52 17 O 1S -0.00032 0.00050 0.00063 -0.00018 -0.00055 53 1PX 0.00341 0.00278 0.00093 0.00056 -0.00292 54 1PY 0.00157 0.00094 0.00004 0.00085 -0.00063 55 1PZ 0.00097 0.00207 0.00100 -0.00060 -0.00186 56 18 H 1S 0.15249 -0.01730 -0.02438 0.10379 -0.16863 57 19 H 1S -0.17411 0.07002 -0.10672 -0.17867 0.42317 46 47 48 49 50 V V V V V Eigenvalues -- 0.21280 0.21433 0.21469 0.22319 0.22498 1 1 C 1S -0.04242 0.08933 0.15118 -0.23706 -0.05267 2 1PX -0.00855 0.02695 0.15452 -0.18163 0.23496 3 1PY -0.06474 -0.00138 -0.10110 0.21912 -0.20398 4 1PZ 0.02477 -0.01868 -0.07532 0.05991 -0.09859 5 2 C 1S 0.06995 -0.21069 0.09628 -0.12089 0.05017 6 1PX -0.03579 0.06356 -0.02126 0.13907 0.09475 7 1PY -0.00655 0.15719 -0.09832 -0.04138 0.19620 8 1PZ 0.02173 -0.08058 0.04353 -0.07728 -0.11290 9 3 C 1S 0.01300 0.12197 -0.05389 0.05867 -0.03705 10 1PX -0.02022 -0.01536 0.01101 0.04539 -0.03680 11 1PY 0.11330 -0.04457 -0.08827 -0.21347 0.01964 12 1PZ -0.00012 0.01875 -0.00928 0.01070 0.01375 13 4 C 1S -0.11375 0.08815 -0.03306 0.15161 0.06261 14 1PX 0.02387 -0.02326 -0.04297 -0.11058 0.06910 15 1PY 0.02354 0.20898 -0.09953 0.03894 -0.01986 16 1PZ -0.03524 -0.06864 0.08357 0.05709 -0.04283 17 5 C 1S 0.12698 -0.21497 -0.06157 0.29182 -0.03357 18 1PX -0.01918 0.05434 -0.12049 0.20766 0.06672 19 1PY 0.22453 -0.37739 0.04081 0.00147 0.22490 20 1PZ -0.04660 0.07760 0.06518 -0.13877 -0.10897 21 6 C 1S 0.14787 -0.16270 0.02952 -0.25593 -0.09363 22 1PX 0.03000 -0.00500 -0.09708 0.03470 -0.36190 23 1PY -0.03423 0.02112 0.12850 -0.25008 -0.06233 24 1PZ -0.01296 -0.00345 0.02928 0.04813 0.25704 25 7 H 1S 0.21643 -0.01885 -0.29826 -0.16549 -0.16769 26 8 H 1S 0.00240 -0.08952 -0.26943 0.39097 -0.23465 27 9 H 1S -0.07697 0.32889 -0.17921 0.09404 0.18244 28 10 C 1S -0.13478 -0.09983 -0.03180 -0.03376 0.22569 29 1PX 0.08015 -0.06247 -0.03097 -0.06845 -0.08646 30 1PY -0.10888 0.06796 0.39573 0.21526 -0.11334 31 1PZ -0.08003 0.01978 0.01538 0.03296 0.11237 32 11 C 1S -0.32369 -0.26979 -0.17146 -0.16174 -0.02744 33 1PX 0.09117 -0.10616 0.24327 -0.00850 0.00073 34 1PY -0.39298 -0.12182 -0.00339 0.08562 -0.04306 35 1PZ 0.13595 0.15274 -0.23662 -0.04547 0.02116 36 12 H 1S -0.30292 0.45874 0.04247 -0.27129 -0.19267 37 13 H 1S -0.13196 0.11661 0.05509 0.20249 0.44791 38 14 H 1S 0.58737 0.34458 -0.01635 0.03687 0.06171 39 15 S 1S -0.00185 -0.00053 -0.00259 -0.00039 0.00116 40 1PX 0.00168 0.00013 -0.00501 -0.00234 -0.00452 41 1PY -0.00149 0.00046 -0.00459 -0.00034 0.00472 42 1PZ -0.00025 0.00069 -0.00145 -0.00083 -0.00147 43 1D 0 0.00112 0.00297 0.00116 0.00333 0.00223 44 1D+1 -0.00425 -0.00220 0.00554 0.00180 0.00332 45 1D-1 -0.00069 0.00054 0.00162 0.00139 -0.00157 46 1D+2 0.00754 0.00175 0.00586 0.00172 0.00013 47 1D-2 0.00057 0.00319 0.00948 0.00643 -0.00381 48 16 O 1S -0.00286 -0.00203 0.00016 -0.00016 -0.00045 49 1PX -0.00067 0.00180 0.00199 0.00440 0.00379 50 1PY 0.00227 0.00024 -0.00226 -0.00106 -0.00072 51 1PZ -0.00570 -0.00237 -0.00301 -0.00012 0.00283 52 17 O 1S 0.00000 0.00017 -0.00031 -0.00001 0.00129 53 1PX -0.00204 -0.00030 0.00323 0.00188 0.00165 54 1PY -0.00001 0.00021 0.00091 0.00007 0.00029 55 1PZ 0.00017 0.00031 0.00092 0.00086 0.00395 56 18 H 1S 0.04175 0.10822 0.37980 0.18450 -0.30070 57 19 H 1S 0.16446 0.02071 0.43222 0.13872 0.02247 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28451 0.29395 0.29999 1 1 C 1S 0.04144 0.09342 0.00026 -0.00010 -0.00050 2 1PX -0.07998 -0.14215 -0.00021 0.00031 0.00029 3 1PY -0.23706 0.05173 -0.00012 -0.00019 0.00050 4 1PZ 0.11522 0.07865 0.00009 -0.00025 -0.00010 5 2 C 1S -0.35461 -0.12955 -0.00018 0.00137 -0.00020 6 1PX -0.01031 -0.08134 -0.00016 0.00038 0.00115 7 1PY 0.35787 -0.09003 0.00009 0.00134 -0.00084 8 1PZ -0.08363 0.07783 0.00071 0.00179 -0.00136 9 3 C 1S -0.08240 -0.00727 -0.00135 0.00081 0.00465 10 1PX 0.00145 0.19973 0.00016 -0.00923 -0.00388 11 1PY -0.13876 0.05890 0.00030 0.00094 -0.00265 12 1PZ 0.03088 -0.15320 -0.00415 -0.00998 0.00264 13 4 C 1S 0.03148 -0.09653 0.00032 -0.00037 0.00280 14 1PX -0.04566 -0.10031 0.00182 -0.00140 0.00146 15 1PY -0.13433 0.08060 0.00183 -0.00043 0.00211 16 1PZ 0.07595 0.05039 0.00300 -0.00070 0.00022 17 5 C 1S 0.05887 0.08115 -0.00019 0.00030 -0.00093 18 1PX -0.07706 -0.05587 -0.00045 -0.00032 0.00102 19 1PY 0.18400 -0.10203 -0.00023 -0.00008 -0.00029 20 1PZ -0.00231 0.06679 -0.00038 0.00041 -0.00107 21 6 C 1S 0.29378 0.02711 0.00010 0.00009 -0.00035 22 1PX 0.10217 0.17363 -0.00004 -0.00007 -0.00011 23 1PY -0.03678 0.01337 0.00009 -0.00003 -0.00006 24 1PZ -0.05838 -0.11870 -0.00011 -0.00014 0.00051 25 7 H 1S -0.02280 -0.38522 -0.00161 0.00437 0.00679 26 8 H 1S -0.10483 0.05557 -0.00007 -0.00014 0.00029 27 9 H 1S 0.54515 0.00355 0.00009 -0.00057 -0.00023 28 10 C 1S -0.03402 0.49673 0.00250 -0.01535 -0.02167 29 1PX 0.01145 -0.06911 0.00426 0.02670 0.01339 30 1PY 0.09827 -0.07422 0.00279 -0.00334 -0.00389 31 1PZ -0.02203 0.15981 -0.00077 0.02032 0.03086 32 11 C 1S 0.04842 -0.16040 0.00778 -0.00196 0.00291 33 1PX 0.04130 0.07894 -0.01340 0.00480 -0.00952 34 1PY 0.06205 -0.05336 -0.00259 0.00314 0.00072 35 1PZ -0.06601 -0.05615 -0.01232 0.00351 -0.00694 36 12 H 1S -0.15914 0.04143 0.00035 0.00000 0.00032 37 13 H 1S -0.29192 -0.18610 -0.00008 -0.00006 0.00037 38 14 H 1S -0.10211 0.10488 -0.00096 -0.00006 -0.00051 39 15 S 1S -0.00098 0.00069 -0.11264 -0.00197 -0.07721 40 1PX -0.00002 -0.01394 0.00625 -0.04046 -0.02239 41 1PY -0.00076 0.00730 -0.00366 0.00548 -0.02702 42 1PZ -0.00009 -0.00519 0.00998 -0.01398 0.06726 43 1D 0 0.00040 0.00256 0.47520 0.72217 -0.23534 44 1D+1 0.00202 0.01270 -0.42612 0.50153 0.65120 45 1D-1 0.00155 -0.00172 -0.40610 -0.21808 -0.10922 46 1D+2 0.00052 0.00422 0.55143 -0.40258 0.51163 47 1D-2 0.00149 -0.00484 0.00886 -0.05271 -0.43079 48 16 O 1S 0.00081 -0.00128 0.06207 0.00323 0.05328 49 1PX -0.00051 0.00771 -0.08304 0.04250 0.00649 50 1PY -0.00024 -0.00324 -0.17068 -0.01522 -0.15376 51 1PZ -0.00020 0.00427 0.11900 0.03329 0.01170 52 17 O 1S -0.00032 0.00242 0.06192 0.00273 0.04888 53 1PX -0.00052 0.00565 -0.10587 0.07100 -0.04429 54 1PY 0.00031 0.00093 0.06568 -0.01466 0.11420 55 1PZ -0.00066 0.00870 0.19191 0.05083 0.06012 56 18 H 1S 0.09207 -0.44271 0.00071 0.00305 0.00268 57 19 H 1S 0.03135 0.20871 -0.00229 -0.00070 0.00206 56 57 V V Eigenvalues -- 0.30514 0.33592 1 1 C 1S -0.00029 -0.00014 2 1PX 0.00025 0.00016 3 1PY 0.00018 0.00002 4 1PZ -0.00003 -0.00015 5 2 C 1S -0.00013 0.00050 6 1PX 0.00075 0.00029 7 1PY -0.00034 0.00014 8 1PZ -0.00039 0.00043 9 3 C 1S 0.00221 0.00024 10 1PX -0.00090 -0.00078 11 1PY 0.00006 0.00125 12 1PZ 0.00105 -0.00049 13 4 C 1S -0.00064 0.00110 14 1PX 0.00329 0.00084 15 1PY 0.00131 0.00189 16 1PZ 0.00161 0.00237 17 5 C 1S -0.00058 0.00003 18 1PX -0.00008 -0.00006 19 1PY 0.00001 -0.00010 20 1PZ -0.00016 -0.00014 21 6 C 1S 0.00011 -0.00004 22 1PX -0.00028 -0.00005 23 1PY 0.00011 -0.00004 24 1PZ -0.00003 -0.00003 25 7 H 1S 0.00297 -0.00096 26 8 H 1S 0.00010 0.00000 27 9 H 1S -0.00014 -0.00050 28 10 C 1S -0.00466 0.00126 29 1PX 0.00423 -0.00029 30 1PY -0.01426 0.00005 31 1PZ 0.00887 -0.00032 32 11 C 1S 0.01060 0.00610 33 1PX -0.01767 -0.01735 34 1PY -0.00971 -0.00630 35 1PZ -0.01290 -0.01250 36 12 H 1S 0.00044 0.00010 37 13 H 1S 0.00005 0.00002 38 14 H 1S -0.00107 0.00147 39 15 S 1S -0.02467 0.01353 40 1PX -0.00697 0.00000 41 1PY 0.00352 -0.20611 42 1PZ 0.01757 -0.06910 43 1D 0 0.12168 0.35693 44 1D+1 0.32374 -0.12079 45 1D-1 0.34330 0.72237 46 1D+2 0.34900 0.14908 47 1D-2 0.77233 -0.38899 48 16 O 1S 0.01364 0.08218 49 1PX -0.13165 -0.01020 50 1PY -0.02271 -0.19440 51 1PZ -0.05261 -0.04861 52 17 O 1S 0.01757 -0.10323 53 1PX 0.11232 0.00854 54 1PY 0.01238 -0.22144 55 1PZ 0.09111 -0.08854 56 18 H 1S -0.00527 -0.00064 57 19 H 1S -0.00169 0.00662 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.04916 0.99533 3 1PY -0.04586 -0.04714 1.00997 4 1PZ -0.01861 -0.02845 0.00841 0.94445 5 2 C 1S 0.31384 -0.40923 -0.07366 0.29108 1.11258 6 1PX 0.40073 -0.13930 -0.01124 0.66933 -0.01902 7 1PY 0.09956 -0.01426 0.13516 0.21115 -0.05913 8 1PZ -0.28717 0.67165 0.21041 0.39141 0.02937 9 3 C 1S -0.00160 0.01289 -0.00770 -0.01150 0.27388 10 1PX 0.00000 0.02422 0.01151 0.02010 0.29692 11 1PY 0.00237 -0.01514 0.01181 0.01720 -0.34235 12 1PZ 0.00177 0.02272 0.00578 0.03952 -0.11717 13 4 C 1S -0.02497 0.00151 -0.01894 -0.00552 -0.01122 14 1PX -0.01410 -0.04075 -0.03360 -0.04610 -0.00026 15 1PY 0.01090 -0.02193 -0.00779 -0.01329 0.01466 16 1PZ 0.00733 -0.05342 -0.00938 -0.09713 -0.00785 17 5 C 1S 0.00211 0.00683 -0.00467 -0.00004 -0.02103 18 1PX 0.00081 0.01130 -0.01376 0.01160 0.00362 19 1PY 0.01085 0.01180 0.01921 -0.00493 0.01214 20 1PZ -0.00361 0.00822 0.01030 0.02533 -0.00651 21 6 C 1S 0.26730 0.07813 0.43901 -0.17090 0.00153 22 1PX -0.09433 0.14231 -0.09078 0.17234 0.00815 23 1PY -0.43270 -0.09072 -0.52998 0.30388 0.00301 24 1PZ 0.18209 0.17189 0.30715 0.16866 -0.00491 25 7 H 1S -0.00618 0.00082 -0.00318 -0.01712 0.04961 26 8 H 1S 0.57063 0.51597 -0.58345 -0.17884 -0.02028 27 9 H 1S -0.01514 0.00912 -0.00467 -0.00853 0.56855 28 10 C 1S 0.02298 -0.01427 0.00157 0.03882 -0.02065 29 1PX 0.02730 -0.08979 -0.03185 -0.06597 -0.02482 30 1PY 0.00059 -0.00814 -0.00127 -0.00476 0.02122 31 1PZ -0.01018 -0.07829 -0.03574 -0.14620 0.00480 32 11 C 1S 0.00401 0.00258 0.00221 0.00684 0.02064 33 1PX 0.00462 -0.01868 -0.00592 -0.02893 0.02389 34 1PY -0.00664 -0.01117 -0.00884 -0.01995 -0.02132 35 1PZ -0.00044 -0.01546 -0.00682 -0.02512 0.00391 36 12 H 1S 0.04822 0.01003 0.06792 -0.02652 0.00797 37 13 H 1S -0.01806 -0.00109 -0.01916 0.00554 0.03942 38 14 H 1S -0.00146 -0.00131 -0.00037 -0.00525 -0.00802 39 15 S 1S 0.00047 -0.02375 -0.01006 -0.03490 0.00148 40 1PX -0.00029 0.02634 0.01092 0.03998 0.00451 41 1PY -0.00002 0.00123 0.00070 0.00256 -0.00121 42 1PZ -0.00053 0.00301 0.00062 0.00184 0.00605 43 1D 0 -0.00034 0.00109 0.00029 0.00065 0.00195 44 1D+1 0.00014 0.00550 0.00249 0.00897 0.00019 45 1D-1 -0.00012 0.00172 0.00070 0.00229 0.00061 46 1D+2 0.00034 -0.01155 -0.00470 -0.01650 -0.00016 47 1D-2 -0.00021 -0.00290 -0.00138 -0.00479 0.00069 48 16 O 1S -0.00009 -0.00229 -0.00112 -0.00405 0.00125 49 1PX -0.00041 -0.03480 -0.01512 -0.05332 0.00194 50 1PY 0.00045 -0.01107 -0.00443 -0.01550 -0.00024 51 1PZ 0.00024 -0.01702 -0.00711 -0.02505 -0.00031 52 17 O 1S -0.00005 0.00248 0.00103 0.00354 0.00017 53 1PX 0.00048 -0.02005 -0.00821 -0.02962 -0.00248 54 1PY -0.00053 0.01249 0.00503 0.01722 0.00157 55 1PZ 0.00026 0.00171 0.00097 0.00352 -0.00273 56 18 H 1S 0.00476 -0.00734 0.00024 0.00047 -0.01861 57 19 H 1S -0.00223 0.00558 -0.00039 0.00945 0.00346 6 7 8 9 10 6 1PX 1.01259 7 1PY 0.02674 1.06607 8 1PZ 0.02694 -0.02145 1.05185 9 3 C 1S -0.30190 0.36539 0.10996 1.09040 10 1PX -0.14689 0.38068 0.21308 0.01932 0.90021 11 1PY 0.38071 -0.30280 -0.07783 0.00624 -0.01200 12 1PZ 0.23172 -0.09373 0.22323 0.01007 -0.04206 13 4 C 1S 0.01235 -0.02571 -0.00303 0.28242 0.09993 14 1PX 0.00937 0.01437 0.00385 -0.07492 0.14963 15 1PY -0.01679 0.03036 0.01250 -0.43079 -0.09638 16 1PZ 0.01710 -0.01984 0.01435 0.19348 0.18728 17 5 C 1S -0.00112 -0.01416 0.00537 -0.00902 -0.00521 18 1PX -0.09565 -0.02481 -0.12036 0.01623 0.00162 19 1PY -0.02999 -0.01042 -0.05928 0.01088 -0.01028 20 1PZ -0.11488 -0.05755 -0.19221 -0.01251 -0.01139 21 6 C 1S -0.00534 -0.01156 0.00673 -0.02481 -0.01500 22 1PX 0.00263 -0.00897 -0.01600 0.00837 -0.03238 23 1PY 0.01683 0.01550 -0.02035 0.00870 -0.00221 24 1PZ -0.02546 -0.00280 -0.00860 -0.01634 -0.06250 25 7 H 1S -0.05377 0.04205 0.00456 -0.00541 0.02434 26 8 H 1S -0.01548 -0.00809 0.01021 0.05088 0.04605 27 9 H 1S -0.15590 -0.72479 0.29226 -0.01473 -0.01851 28 10 C 1S 0.01701 0.00059 -0.00793 0.31180 -0.44227 29 1PX 0.00705 -0.03172 -0.02754 0.44486 -0.23670 30 1PY -0.00283 0.00105 -0.00146 0.11071 -0.11816 31 1PZ -0.02839 0.00698 -0.02901 -0.22927 0.55297 32 11 C 1S -0.02216 0.02576 0.00318 -0.01057 -0.00788 33 1PX -0.00263 0.03996 0.04038 -0.00709 0.03250 34 1PY 0.03417 -0.01728 0.01376 0.01736 0.03777 35 1PZ 0.01844 0.01481 0.03564 -0.01637 0.02204 36 12 H 1S -0.00032 0.00251 -0.00104 0.04045 0.01135 37 13 H 1S 0.04440 0.01101 -0.03068 0.00656 0.00518 38 14 H 1S 0.00829 -0.01248 -0.00224 0.05130 0.01676 39 15 S 1S 0.00295 0.00471 0.00833 -0.00046 0.04785 40 1PX 0.01494 0.01164 0.03045 0.02078 -0.09399 41 1PY -0.00639 -0.00577 -0.01355 0.00125 -0.00272 42 1PZ 0.01594 0.01640 0.03708 0.00102 -0.00791 43 1D 0 0.00341 0.00371 0.00858 -0.00275 -0.00060 44 1D+1 0.00257 0.00042 0.00332 0.00497 -0.02551 45 1D-1 -0.00099 -0.00017 -0.00087 0.00069 -0.00373 46 1D+2 0.00159 0.00055 0.00201 0.00259 0.01615 47 1D-2 0.00127 0.00124 0.00286 -0.00139 0.00702 48 16 O 1S 0.00298 0.00373 0.00731 -0.00271 0.00566 49 1PX 0.00077 0.00514 0.00551 -0.01789 0.08636 50 1PY 0.00256 0.00037 0.00301 0.00631 0.01752 51 1PZ -0.00248 -0.00071 -0.00449 -0.00547 0.03939 52 17 O 1S 0.00031 0.00072 0.00109 -0.00056 -0.00425 53 1PX -0.00796 -0.00398 -0.01410 -0.01433 0.06222 54 1PY 0.00423 0.00401 0.00948 -0.00250 -0.02510 55 1PZ -0.00903 -0.00709 -0.01845 -0.00246 0.00631 56 18 H 1S 0.01213 -0.01788 -0.00424 -0.00419 0.01311 57 19 H 1S -0.00320 0.00465 0.00017 -0.01533 -0.01565 11 12 13 14 15 11 1PY 0.93292 12 1PZ -0.00698 0.88479 13 4 C 1S 0.44071 -0.15305 1.08719 14 1PX -0.08003 0.17183 0.01349 1.00772 15 1PY -0.51103 0.28222 -0.00780 0.02292 0.98699 16 1PZ 0.32963 0.20830 0.01074 0.05138 0.03021 17 5 C 1S -0.00983 -0.00032 0.27508 0.37041 0.05032 18 1PX 0.01962 -0.00791 -0.38439 -0.32505 -0.03557 19 1PY 0.01416 0.00120 -0.07094 -0.05214 0.09247 20 1PZ -0.01972 -0.01241 0.29010 0.44933 0.09287 21 6 C 1S 0.00190 0.01033 -0.00217 -0.00255 -0.00008 22 1PX -0.01492 -0.06272 0.01594 0.00254 0.00435 23 1PY -0.03094 -0.02707 -0.00785 -0.01744 0.00132 24 1PZ -0.02397 -0.08150 -0.00955 -0.02466 -0.01952 25 7 H 1S 0.01988 0.02994 -0.01460 -0.00939 0.01061 26 8 H 1S -0.05287 -0.01947 0.00595 0.00519 -0.00195 27 9 H 1S 0.00692 0.01219 0.04018 -0.01045 -0.05310 28 10 C 1S -0.10569 0.19337 -0.01392 0.00564 0.01653 29 1PX -0.07401 0.63008 -0.01556 -0.00671 0.02210 30 1PY 0.09400 0.10202 -0.02423 -0.00785 0.02547 31 1PZ 0.14858 0.40436 0.00942 -0.02090 -0.02839 32 11 C 1S -0.01493 -0.00965 0.31623 -0.33578 0.36203 33 1PX -0.00928 0.05056 0.33837 0.04172 0.49191 34 1PY 0.02064 0.02070 -0.37902 0.49952 -0.21660 35 1PZ -0.00601 0.04082 -0.05192 0.30934 0.07384 36 12 H 1S 0.05574 -0.01657 -0.01714 -0.02541 0.00449 37 13 H 1S -0.00137 -0.00468 0.05029 0.05789 0.00698 38 14 H 1S 0.06760 -0.01334 -0.01229 0.01622 -0.01125 39 15 S 1S 0.01523 0.08595 -0.00137 0.00749 0.00314 40 1PX -0.01719 -0.12183 -0.00252 0.04266 0.01071 41 1PY 0.00495 0.00031 0.00261 -0.05110 -0.02410 42 1PZ -0.00016 -0.01191 -0.00089 0.06299 0.03549 43 1D 0 -0.00060 -0.00628 -0.00074 0.01554 0.00867 44 1D+1 -0.00517 -0.02728 -0.00068 0.00402 0.00186 45 1D-1 -0.00015 -0.00545 0.00028 0.00344 0.00334 46 1D+2 0.00608 0.03619 -0.00043 0.01246 0.00533 47 1D-2 0.00250 0.00874 -0.00342 0.01468 0.00362 48 16 O 1S -0.00047 0.00528 -0.00005 0.03328 0.02170 49 1PX 0.02250 0.12232 -0.00987 0.02894 0.01556 50 1PY 0.00692 0.03878 0.00625 0.01075 0.01018 51 1PZ 0.00959 0.06152 -0.00128 0.01320 0.00854 52 17 O 1S -0.00028 -0.00749 0.00077 -0.00299 -0.00002 53 1PX 0.01311 0.08094 0.00053 -0.02326 -0.00748 54 1PY -0.00746 -0.04754 0.00110 0.01926 0.01404 55 1PZ 0.00253 0.00660 0.00204 -0.03886 -0.01772 56 18 H 1S -0.01384 0.01178 0.05007 -0.01479 -0.06258 57 19 H 1S -0.02228 -0.01347 -0.01338 0.01011 -0.02539 16 17 18 19 20 16 1PZ 1.06030 17 5 C 1S -0.27978 1.10925 18 1PX 0.46807 0.00791 0.96205 19 1PY 0.10583 0.06391 0.00946 1.04599 20 1PZ -0.00877 -0.02555 -0.00530 -0.03122 0.96188 21 6 C 1S 0.00479 0.31406 0.30607 -0.38870 -0.09090 22 1PX -0.03536 -0.32154 0.05908 0.44341 0.42355 23 1PY 0.00139 0.37797 0.44123 -0.26576 0.03262 24 1PZ -0.01982 0.10819 0.42584 0.03486 0.59962 25 7 H 1S -0.02904 0.00427 -0.00293 -0.00083 0.00793 26 8 H 1S -0.00378 0.03964 0.03313 -0.04244 -0.00966 27 9 H 1S 0.02596 0.00867 -0.00155 -0.00291 0.00281 28 10 C 1S -0.01034 0.01956 -0.02976 -0.00888 0.01219 29 1PX -0.03588 0.03130 -0.01959 0.00026 0.06103 30 1PY -0.01291 0.00939 -0.00992 -0.00095 0.00922 31 1PZ -0.03293 -0.00663 0.03783 0.01455 0.04037 32 11 C 1S 0.04633 -0.01867 0.00594 -0.01408 -0.00811 33 1PX 0.40404 -0.01912 0.02650 0.01319 0.01498 34 1PY 0.13076 -0.00310 -0.00081 0.00060 0.02762 35 1PZ 0.47621 0.01694 0.00759 0.00396 0.02983 36 12 H 1S 0.01570 0.56958 0.12669 0.73275 -0.29254 37 13 H 1S -0.04460 -0.01826 -0.00484 0.01441 -0.00290 38 14 H 1S -0.01380 -0.01833 0.01910 0.00649 -0.00767 39 15 S 1S 0.01102 0.00352 0.00848 0.00504 0.02342 40 1PX 0.06019 0.00064 -0.01316 -0.00559 -0.01703 41 1PY -0.06676 0.00110 -0.00205 -0.00045 -0.00096 42 1PZ 0.09308 -0.00135 0.00121 -0.00042 -0.00089 43 1D 0 0.02123 0.00000 0.00088 0.00040 0.00154 44 1D+1 0.00586 -0.00003 -0.00195 -0.00085 -0.00315 45 1D-1 0.00516 -0.00053 0.00013 -0.00015 -0.00102 46 1D+2 0.01716 0.00167 0.00544 0.00315 0.01306 47 1D-2 0.01750 0.00087 0.00138 0.00090 0.00491 48 16 O 1S 0.04984 0.00023 0.00290 0.00136 0.00619 49 1PX 0.04239 0.00717 0.01864 0.01061 0.04930 50 1PY 0.01885 0.00167 0.00555 0.00356 0.01351 51 1PZ 0.01841 0.00279 0.00886 0.00519 0.02147 52 17 O 1S -0.00231 -0.00048 -0.00068 -0.00053 -0.00253 53 1PX -0.03325 0.00036 0.00838 0.00386 0.01354 54 1PY 0.03099 -0.00241 -0.00189 -0.00184 -0.00935 55 1PZ -0.05315 -0.00036 -0.00312 -0.00147 -0.00666 56 18 H 1S 0.02695 -0.00568 0.00858 0.00327 -0.00520 57 19 H 1S -0.00174 0.05163 -0.06276 -0.00564 0.02930 21 22 23 24 25 21 6 C 1S 1.10590 22 1PX 0.05887 1.06240 23 1PY 0.00309 0.01546 0.98570 24 1PZ -0.03854 -0.01082 0.00632 1.05514 25 7 H 1S -0.00196 0.00739 0.00484 0.00838 0.82668 26 8 H 1S -0.02011 0.00525 0.02365 -0.01076 0.01035 27 9 H 1S 0.04768 -0.01570 -0.06611 0.02788 0.00397 28 10 C 1S 0.00412 -0.00127 0.00081 0.00106 0.55225 29 1PX 0.00660 0.00650 0.00075 0.01275 -0.41970 30 1PY 0.00289 0.00069 -0.00004 0.00400 0.57999 31 1PZ -0.00436 0.01494 0.00557 0.01704 0.36563 32 11 C 1S 0.02349 -0.01516 0.02794 0.01813 0.00277 33 1PX 0.02142 -0.08530 -0.00466 -0.09837 -0.01474 34 1PY -0.01729 -0.02697 -0.03832 -0.07271 -0.01760 35 1PZ -0.00603 -0.07197 -0.03697 -0.11629 -0.00338 36 12 H 1S -0.01807 0.01341 -0.01272 -0.00626 -0.00295 37 13 H 1S 0.57179 0.64695 0.09631 -0.45486 0.00075 38 14 H 1S 0.00410 -0.00372 0.00252 0.00327 -0.00054 39 15 S 1S -0.00031 -0.00372 -0.00201 -0.00670 -0.00992 40 1PX -0.00014 -0.02046 -0.00854 -0.03135 0.02302 41 1PY -0.00007 0.01654 0.00649 0.02496 0.01307 42 1PZ 0.00029 -0.02698 -0.00986 -0.04006 0.04231 43 1D 0 -0.00001 -0.00586 -0.00228 -0.00887 0.01324 44 1D+1 0.00014 -0.00194 -0.00081 -0.00273 0.00723 45 1D-1 0.00017 -0.00111 -0.00027 -0.00141 0.00990 46 1D+2 -0.00007 -0.00384 -0.00196 -0.00632 -0.01101 47 1D-2 -0.00021 -0.00448 -0.00218 -0.00726 -0.00104 48 16 O 1S 0.00024 -0.01157 -0.00434 -0.01730 -0.00151 49 1PX -0.00082 -0.01105 -0.00571 -0.01870 -0.02365 50 1PY 0.00016 -0.00423 -0.00193 -0.00682 -0.00634 51 1PZ -0.00014 -0.00276 -0.00168 -0.00516 -0.02037 52 17 O 1S 0.00006 0.00030 0.00037 0.00072 0.01079 53 1PX -0.00019 0.01118 0.00464 0.01671 -0.01886 54 1PY 0.00041 -0.00895 -0.00277 -0.01243 0.02371 55 1PZ -0.00004 0.01607 0.00657 0.02447 0.00461 56 18 H 1S -0.00127 0.00122 -0.00166 0.00007 0.01239 57 19 H 1S -0.00788 0.00966 -0.00845 -0.00328 0.04374 26 27 28 29 30 26 8 H 1S 0.85746 27 9 H 1S -0.01463 0.83820 28 10 C 1S -0.00756 -0.01037 1.12813 29 1PX -0.01169 -0.01187 -0.06627 1.09159 30 1PY -0.00004 -0.00638 -0.01406 -0.02403 1.17045 31 1PZ 0.00519 -0.00027 0.00515 0.04991 0.00384 32 11 C 1S 0.00551 -0.00669 -0.02320 0.01408 -0.01744 33 1PX 0.00640 -0.00792 0.03350 -0.11954 0.00638 34 1PY -0.00395 0.00629 0.02346 -0.06556 -0.00390 35 1PZ 0.00063 -0.00305 0.01489 -0.10378 -0.01557 36 12 H 1S -0.01421 0.01118 -0.00788 -0.01117 -0.00523 37 13 H 1S -0.01123 -0.01189 0.00514 0.00781 0.00104 38 14 H 1S -0.00076 0.00937 0.00818 -0.00533 0.00575 39 15 S 1S 0.00024 -0.00077 0.00725 -0.04962 -0.00147 40 1PX 0.00076 0.00230 0.08636 -0.13826 0.01887 41 1PY -0.00052 0.00004 -0.02488 0.05872 0.02596 42 1PZ 0.00165 0.00005 0.09012 -0.18413 0.02050 43 1D 0 0.00043 0.00012 0.01899 -0.04277 0.00926 44 1D+1 -0.00018 0.00026 0.02118 -0.03086 0.00586 45 1D-1 0.00010 0.00013 -0.00266 0.00745 0.01323 46 1D+2 -0.00016 -0.00053 0.00148 -0.01091 0.00192 47 1D-2 0.00015 -0.00017 -0.00123 -0.00361 0.00196 48 16 O 1S 0.00042 -0.00042 0.00555 -0.02038 -0.00703 49 1PX 0.00070 -0.00199 -0.02733 0.02066 -0.00234 50 1PY -0.00024 -0.00047 0.00675 -0.02518 0.00715 51 1PZ -0.00014 -0.00117 -0.03294 0.03609 -0.01369 52 17 O 1S 0.00012 0.00030 0.00455 -0.00623 0.00837 53 1PX -0.00017 -0.00006 -0.04220 0.06766 -0.01195 54 1PY 0.00063 0.00016 0.02126 -0.02707 0.00972 55 1PZ -0.00057 0.00064 -0.03170 0.06547 0.00863 56 18 H 1S -0.00416 0.01875 0.54996 -0.15237 -0.76333 57 19 H 1S 0.00040 -0.00252 0.00271 0.00412 0.01368 31 32 33 34 35 31 1PZ 1.13963 32 11 C 1S 0.01254 1.13727 33 1PX -0.15286 -0.02247 0.94287 34 1PY -0.10858 0.05718 -0.01827 1.02684 35 1PZ -0.18469 0.02818 -0.13042 -0.08685 0.99409 36 12 H 1S 0.00351 -0.01191 -0.00792 0.00936 -0.00450 37 13 H 1S -0.00091 -0.00661 -0.00682 0.00661 0.00303 38 14 H 1S 0.00086 0.55510 0.08538 0.68776 -0.42332 39 15 S 1S -0.09198 0.01174 -0.07369 -0.04449 -0.07152 40 1PX -0.22387 -0.01066 0.06075 0.04115 0.06105 41 1PY 0.08478 0.02516 -0.02416 -0.00831 -0.00676 42 1PZ -0.22000 -0.02263 0.02355 0.00307 -0.01218 43 1D 0 -0.04032 -0.00349 -0.00222 -0.00271 -0.00447 44 1D+1 -0.05033 -0.00167 0.01010 0.00699 0.01093 45 1D-1 0.01581 -0.00498 0.00397 -0.00034 -0.00747 46 1D+2 -0.03635 0.00041 -0.03893 -0.02664 -0.03681 47 1D-2 -0.00390 -0.00199 -0.00599 -0.00381 -0.00661 48 16 O 1S -0.02774 -0.01137 -0.02879 -0.02305 -0.03827 49 1PX 0.02776 0.03909 -0.17786 -0.11854 -0.17031 50 1PY -0.05287 0.02456 -0.10695 -0.04946 -0.09142 51 1PZ 0.02106 0.00840 -0.09391 -0.06182 -0.09014 52 17 O 1S 0.00177 0.00034 0.00595 0.00287 0.00386 53 1PX 0.09584 0.00482 -0.03754 -0.02493 -0.03682 54 1PY -0.00598 -0.01183 0.03248 0.01530 0.01790 55 1PZ 0.09652 0.00886 0.00547 0.00597 0.01614 56 18 H 1S 0.22531 0.00982 -0.01176 -0.00684 -0.00249 57 19 H 1S 0.00087 0.55877 -0.56203 -0.02349 0.57731 36 37 38 39 40 36 12 H 1S 0.85650 37 13 H 1S -0.01430 0.84639 38 14 H 1S 0.01965 -0.00377 0.85260 39 15 S 1S -0.00044 0.00096 0.00405 1.87474 40 1PX 0.00036 0.00041 0.00708 -0.17430 0.83053 41 1PY 0.00068 0.00010 0.01112 -0.04270 0.00233 42 1PZ -0.00111 -0.00030 0.00283 0.20071 -0.05597 43 1D 0 -0.00022 -0.00001 -0.00212 0.06420 -0.04170 44 1D+1 -0.00002 -0.00004 0.00050 -0.01025 -0.04238 45 1D-1 -0.00018 -0.00017 0.00259 -0.08720 0.04792 46 1D+2 -0.00023 0.00046 -0.00555 0.14922 -0.06202 47 1D-2 -0.00003 0.00026 0.00052 -0.01068 0.01134 48 16 O 1S -0.00056 0.00004 0.00260 0.05172 0.09447 49 1PX -0.00040 0.00170 0.00582 0.00112 0.51451 50 1PY -0.00031 0.00041 0.00636 -0.19472 -0.33505 51 1PZ -0.00065 0.00058 0.00621 -0.05896 0.07669 52 17 O 1S 0.00001 -0.00015 0.00157 0.06761 0.07428 53 1PX -0.00014 0.00011 -0.00317 0.03195 0.55294 54 1PY -0.00018 -0.00068 0.00016 0.19264 0.23734 55 1PZ 0.00045 -0.00016 0.00099 0.06877 0.21427 56 18 H 1S 0.00896 -0.00011 0.00390 0.00025 0.00514 57 19 H 1S 0.00440 0.01091 -0.00755 0.00876 -0.01089 41 42 43 44 45 41 1PY 0.77140 42 1PZ -0.03130 0.85480 43 1D 0 -0.03851 -0.00507 0.07087 44 1D+1 0.00051 0.03345 -0.00069 0.01595 45 1D-1 -0.06839 -0.07518 -0.01264 0.00271 0.12714 46 1D+2 -0.04483 0.11825 0.09561 -0.00716 -0.08184 47 1D-2 0.04449 -0.00004 -0.00819 0.02259 -0.00364 48 16 O 1S 0.32826 -0.05480 -0.05771 0.00185 0.01005 49 1PX -0.23748 0.08902 0.06239 0.01602 -0.03643 50 1PY -0.58774 0.23629 0.17554 -0.01283 0.01713 51 1PZ 0.12048 0.47478 -0.04830 0.02546 0.33384 52 17 O 1S -0.26677 -0.23407 -0.01482 -0.01261 0.09037 53 1PX 0.14429 0.17552 0.01625 -0.13614 -0.11417 54 1PY -0.13983 -0.64955 0.12964 -0.04409 0.25628 55 1PZ -0.52497 0.02999 -0.23904 -0.01975 0.10041 56 18 H 1S -0.01604 0.01191 -0.00096 0.00014 -0.00663 57 19 H 1S 0.02906 -0.02570 -0.00407 -0.00028 -0.00516 46 47 48 49 50 46 1D+2 0.18483 47 1D-2 -0.01172 0.07814 48 16 O 1S -0.10838 0.02694 1.88461 49 1PX 0.17092 0.23738 0.02678 1.62485 50 1PY 0.26575 -0.14718 0.23179 -0.03976 1.42174 51 1PZ -0.14818 0.01261 -0.02745 -0.05825 -0.02536 52 17 O 1S -0.08105 -0.01670 0.04426 -0.05039 -0.02944 53 1PX 0.15165 -0.24030 -0.06043 -0.21580 0.14285 54 1PY -0.01902 -0.07555 -0.02126 -0.05460 0.16839 55 1PZ -0.32535 -0.06010 0.09448 -0.13743 -0.10610 56 18 H 1S -0.00794 -0.00133 0.00535 -0.00529 -0.01567 57 19 H 1S -0.00270 -0.00490 -0.00466 -0.00147 0.02004 51 52 53 54 55 51 1PZ 1.71430 52 17 O 1S 0.09247 1.87482 53 1PX -0.08226 0.03749 1.64458 54 1PY 0.22613 -0.20955 0.00392 1.47313 55 1PZ -0.01890 -0.15358 -0.01984 -0.12117 1.62943 56 18 H 1S 0.00178 -0.00052 -0.00117 0.00496 -0.00637 57 19 H 1S 0.01915 0.00089 0.00679 -0.01135 0.01288 56 57 56 18 H 1S 0.82640 57 19 H 1S 0.00081 0.84889 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.00000 0.99533 3 1PY 0.00000 0.00000 1.00997 4 1PZ 0.00000 0.00000 0.00000 0.94445 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11258 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 1.01259 7 1PY 0.00000 1.06607 8 1PZ 0.00000 0.00000 1.05185 9 3 C 1S 0.00000 0.00000 0.00000 1.09040 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90021 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.93292 12 1PZ 0.00000 0.88479 13 4 C 1S 0.00000 0.00000 1.08719 14 1PX 0.00000 0.00000 0.00000 1.00772 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98699 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.06030 17 5 C 1S 0.00000 1.10925 18 1PX 0.00000 0.00000 0.96205 19 1PY 0.00000 0.00000 0.00000 1.04599 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96188 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.10590 22 1PX 0.00000 1.06240 23 1PY 0.00000 0.00000 0.98570 24 1PZ 0.00000 0.00000 0.00000 1.05514 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82668 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85746 27 9 H 1S 0.00000 0.83820 28 10 C 1S 0.00000 0.00000 1.12813 29 1PX 0.00000 0.00000 0.00000 1.09159 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17045 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PZ 1.13963 32 11 C 1S 0.00000 1.13727 33 1PX 0.00000 0.00000 0.94287 34 1PY 0.00000 0.00000 0.00000 1.02684 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99409 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 12 H 1S 0.85650 37 13 H 1S 0.00000 0.84639 38 14 H 1S 0.00000 0.00000 0.85260 39 15 S 1S 0.00000 0.00000 0.00000 1.87474 40 1PX 0.00000 0.00000 0.00000 0.00000 0.83053 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 1PY 0.77140 42 1PZ 0.00000 0.85480 43 1D 0 0.00000 0.00000 0.07087 44 1D+1 0.00000 0.00000 0.00000 0.01595 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.12714 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 0.18483 47 1D-2 0.00000 0.07814 48 16 O 1S 0.00000 0.00000 1.88461 49 1PX 0.00000 0.00000 0.00000 1.62485 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42174 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 1.71430 52 17 O 1S 0.00000 1.87482 53 1PX 0.00000 0.00000 1.64458 54 1PY 0.00000 0.00000 0.00000 1.47313 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62943 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 0.82640 57 19 H 1S 0.00000 0.84889 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99533 3 1PY 1.00997 4 1PZ 0.94445 5 2 C 1S 1.11258 6 1PX 1.01259 7 1PY 1.06607 8 1PZ 1.05185 9 3 C 1S 1.09040 10 1PX 0.90021 11 1PY 0.93292 12 1PZ 0.88479 13 4 C 1S 1.08719 14 1PX 1.00772 15 1PY 0.98699 16 1PZ 1.06030 17 5 C 1S 1.10925 18 1PX 0.96205 19 1PY 1.04599 20 1PZ 0.96188 21 6 C 1S 1.10590 22 1PX 1.06240 23 1PY 0.98570 24 1PZ 1.05514 25 7 H 1S 0.82668 26 8 H 1S 0.85746 27 9 H 1S 0.83820 28 10 C 1S 1.12813 29 1PX 1.09159 30 1PY 1.17045 31 1PZ 1.13963 32 11 C 1S 1.13727 33 1PX 0.94287 34 1PY 1.02684 35 1PZ 0.99409 36 12 H 1S 0.85650 37 13 H 1S 0.84639 38 14 H 1S 0.85260 39 15 S 1S 1.87474 40 1PX 0.83053 41 1PY 0.77140 42 1PZ 0.85480 43 1D 0 0.07087 44 1D+1 0.01595 45 1D-1 0.12714 46 1D+2 0.18483 47 1D-2 0.07814 48 16 O 1S 1.88461 49 1PX 1.62485 50 1PY 1.42174 51 1PZ 1.71430 52 17 O 1S 1.87482 53 1PX 1.64458 54 1PY 1.47313 55 1PZ 1.62943 56 18 H 1S 0.82640 57 19 H 1S 0.84889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058227 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243087 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808317 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142195 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209140 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 0.826685 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857458 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838204 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529798 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101075 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856500 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 0.846392 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852597 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808403 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645498 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621965 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826398 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 0.848895 Mulliken charges: 1 1 C -0.058227 2 C -0.243087 3 C 0.191683 4 C -0.142195 5 C -0.079167 6 C -0.209140 7 H 0.173315 8 H 0.142542 9 H 0.161796 10 C -0.529798 11 C -0.101075 12 H 0.143500 13 H 0.153608 14 H 0.147403 15 S 1.191597 16 O -0.645498 17 O -0.621965 18 H 0.173602 19 H 0.151105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084315 2 C -0.081291 3 C 0.191683 4 C -0.142195 5 C 0.064333 6 C -0.055531 10 C -0.182881 11 C 0.197433 15 S 1.191597 16 O -0.645498 17 O -0.621965 APT charges: 1 1 C -0.058227 2 C -0.243087 3 C 0.191683 4 C -0.142195 5 C -0.079167 6 C -0.209140 7 H 0.173315 8 H 0.142542 9 H 0.161796 10 C -0.529798 11 C -0.101075 12 H 0.143500 13 H 0.153608 14 H 0.147403 15 S 1.191597 16 O -0.645498 17 O -0.621965 18 H 0.173602 19 H 0.151105 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084315 2 C -0.081291 3 C 0.191683 4 C -0.142195 5 C 0.064333 6 C -0.055531 10 C -0.182881 11 C 0.197433 15 S 1.191597 16 O -0.645498 17 O -0.621965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4345 Y= 1.3999 Z= 2.4979 Tot= 2.8962 N-N= 3.410656367590D+02 E-N=-6.107117352769D+02 KE=-3.438843369509D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166826 -0.910235 2 O -1.097438 -1.073538 3 O -1.081483 -0.901256 4 O -1.015890 -1.014769 5 O -0.989754 -1.004406 6 O -0.902924 -0.910524 7 O -0.846342 -0.860964 8 O -0.773045 -0.778213 9 O -0.746423 -0.663254 10 O -0.713354 -0.678537 11 O -0.633007 -0.623531 12 O -0.610606 -0.581174 13 O -0.591257 -0.608787 14 O -0.564117 -0.457108 15 O -0.542241 -0.411925 16 O -0.534574 -0.438543 17 O -0.527143 -0.524066 18 O -0.517140 -0.439626 19 O -0.510292 -0.510603 20 O -0.496227 -0.483940 21 O -0.478654 -0.444109 22 O -0.454132 -0.442655 23 O -0.439618 -0.332825 24 O -0.433499 -0.429754 25 O -0.424416 -0.287564 26 O -0.399852 -0.381467 27 O -0.378239 -0.372063 28 O -0.341873 -0.293188 29 O -0.310594 -0.335594 30 V -0.035475 -0.293151 31 V -0.008147 -0.172541 32 V 0.022669 -0.138830 33 V 0.031820 -0.272307 34 V 0.045140 -0.197186 35 V 0.093210 -0.224157 36 V 0.104166 -0.046836 37 V 0.140935 -0.216682 38 V 0.143114 -0.210897 39 V 0.158681 -0.229709 40 V 0.169291 -0.198192 41 V 0.181669 -0.213930 42 V 0.187284 -0.207648 43 V 0.193690 -0.211937 44 V 0.206805 -0.223408 45 V 0.208150 -0.236820 46 V 0.212802 -0.253501 47 V 0.214335 -0.248291 48 V 0.214689 -0.242146 49 V 0.223187 -0.221069 50 V 0.224980 -0.220817 51 V 0.226762 -0.233545 52 V 0.233132 -0.242255 53 V 0.284506 -0.064592 54 V 0.293946 -0.120913 55 V 0.299990 -0.096050 56 V 0.305136 -0.103162 57 V 0.335917 -0.038816 Total kinetic energy from orbitals=-3.438843369509D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.542 -5.234 124.286 -18.993 1.577 50.921 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004912 -0.000003217 0.000000812 2 6 0.000006132 -0.000004981 -0.000002696 3 6 -0.000037104 -0.000006320 0.000006459 4 6 0.000009440 0.000018010 0.000005752 5 6 -0.000000674 -0.000002720 -0.000004072 6 6 0.000001658 0.000005066 0.000001688 7 1 -0.000004537 -0.000007048 -0.000010890 8 1 0.000000724 -0.000000044 0.000000923 9 1 0.000001513 0.000001356 0.000001755 10 6 0.000001283 0.000007023 -0.000028028 11 6 -0.000039587 -0.000031295 -0.000023739 12 1 -0.000001580 -0.000000791 -0.000003285 13 1 -0.000000164 0.000000212 -0.000000166 14 1 0.000000653 -0.000001729 -0.000002534 15 16 0.000032465 -0.000012035 0.000023482 16 8 0.000030919 0.000015496 0.000030050 17 8 0.000002921 0.000007519 0.000012938 18 1 -0.000007828 0.000011273 -0.000013805 19 1 0.000008676 0.000004226 0.000005359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039587 RMS 0.000013775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2659 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556667 -1.163022 -0.211700 2 6 0 1.469915 -1.393886 0.560021 3 6 0 0.531292 -0.326257 0.903807 4 6 0 0.805990 1.011600 0.374729 5 6 0 1.980325 1.183259 -0.478679 6 6 0 2.820609 0.158561 -0.747662 7 1 0 -1.204785 0.140754 2.102731 8 1 0 3.260874 -1.957703 -0.458302 9 1 0 1.256067 -2.385900 0.956986 10 6 0 -0.625414 -0.611076 1.579737 11 6 0 -0.071038 2.039848 0.556216 12 1 0 2.154604 2.181488 -0.881428 13 1 0 3.703528 0.286777 -1.370171 14 1 0 0.006577 2.972243 0.010744 15 16 0 -2.028667 -0.270743 -0.276016 16 8 0 -1.741038 1.136595 -0.436939 17 8 0 -1.777995 -1.375231 -1.139706 18 1 0 -0.860341 -1.616835 1.903905 19 1 0 -0.847781 2.050957 1.313023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352732 0.000000 3 C 2.459000 1.462544 0.000000 4 C 2.852675 2.502298 1.464666 0.000000 5 C 2.430737 2.825083 2.507908 1.461792 0.000000 6 C 1.450345 2.438135 2.864153 2.458888 1.352196 7 H 4.604882 3.448056 2.160897 2.790623 4.230297 8 H 1.090064 2.135979 3.459419 3.941721 3.392030 9 H 2.133734 1.089680 2.184092 3.476291 3.914662 10 C 3.693174 2.458255 1.369661 2.476699 3.774466 11 C 4.213420 3.763653 2.466187 1.363602 2.452110 12 H 3.434521 3.915338 3.480085 2.182963 1.090432 13 H 2.181573 3.396954 3.950933 3.459157 2.137256 14 H 4.863421 4.637472 3.457310 2.148410 2.708447 15 S 4.671787 3.768354 2.819300 3.178546 4.269334 16 O 4.879472 4.208026 3.016789 2.676150 3.721890 17 O 4.437964 3.665834 3.257161 3.829811 4.594322 18 H 4.044462 2.699226 2.145327 3.467521 4.646139 19 H 4.923892 4.219677 2.778569 2.166937 3.458508 6 7 8 9 10 6 C 0.000000 7 H 4.932428 0.000000 8 H 2.180857 5.559183 0.000000 9 H 3.439171 3.708436 2.491113 0.000000 10 C 4.228972 1.083716 4.590234 2.660412 0.000000 11 C 3.687948 2.698824 5.302010 4.637788 2.895225 12 H 2.133937 4.935108 4.305319 5.004814 4.645885 13 H 1.087889 6.014474 2.462750 4.306846 5.314869 14 H 4.051020 3.723055 5.925777 5.582678 3.962490 15 S 4.891036 2.550794 5.555026 4.096787 2.351333 16 O 4.675652 2.780142 5.881689 4.830490 2.892396 17 O 4.863473 3.624938 5.117986 3.824016 3.050860 18 H 4.871573 1.802024 4.762418 2.442806 1.082509 19 H 4.613531 2.097610 6.007329 4.923276 2.684586 11 12 13 14 15 11 C 0.000000 12 H 2.653369 0.000000 13 H 4.586019 2.495589 0.000000 14 H 1.083016 2.456682 4.773479 0.000000 15 S 3.140661 4.886688 5.862257 3.839454 0.000000 16 O 2.142690 4.057758 5.588954 2.573748 1.445416 17 O 4.177633 5.308699 5.732580 4.838260 1.424322 18 H 3.976254 5.592426 5.930616 5.039369 2.815849 19 H 1.084532 3.721152 5.570123 1.809593 3.051202 16 17 18 19 16 O 0.000000 17 O 2.608547 0.000000 18 H 3.719751 3.188107 0.000000 19 H 2.167103 4.315084 3.715104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6489857 0.8073676 0.6867192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7001370378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.853817 -4.740271 -0.399623 Rot= 1.000000 -0.000026 -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) = -0.553130873050E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.48D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044164 -0.000018323 -0.000109766 2 6 -0.000055118 -0.000038112 0.000011261 3 6 0.000314106 0.000112566 0.000090027 4 6 0.000472656 0.000010639 0.000178297 5 6 0.000115825 0.000088221 0.000041497 6 6 0.000067827 -0.000139953 -0.000078145 7 1 0.000067570 -0.000060612 -0.000015237 8 1 -0.000003805 -0.000005026 -0.000011943 9 1 -0.000000529 -0.000006745 -0.000008774 10 6 0.000627943 0.000093796 0.001197759 11 6 0.000850017 0.000817281 0.000957870 12 1 0.000018548 -0.000001487 -0.000013883 13 1 -0.000004504 -0.000016188 -0.000018659 14 1 0.000210967 0.000091744 0.000212446 15 16 -0.001117001 -0.000581129 -0.001524077 16 8 -0.001642371 -0.000072785 -0.000816911 17 8 -0.000204318 -0.000361597 -0.000108880 18 1 0.000081839 0.000023537 0.000122393 19 1 0.000156184 0.000064175 -0.000105275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642371 RMS 0.000463114 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 = 0.000002813 at pt 18 Maximum DWI gradient std dev = 0.073296539 at pt 20 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.26578 # 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 2.556308 -1.164274 -0.212351 2 6 0 1.470573 -1.394643 0.559321 3 6 0 0.532282 -0.325926 0.906994 4 6 0 0.808668 1.015167 0.377388 5 6 0 1.983371 1.183591 -0.478884 6 6 0 2.821035 0.158287 -0.748853 7 1 0 -1.204417 0.143235 2.101683 8 1 0 3.260208 -1.958777 -0.460196 9 1 0 1.255837 -2.386689 0.955888 10 6 0 -0.614144 -0.609841 1.593567 11 6 0 -0.055177 2.048317 0.567872 12 1 0 2.157826 2.181584 -0.882264 13 1 0 3.703220 0.284515 -1.372921 14 1 0 0.031489 2.986217 0.033709 15 16 0 -2.033773 -0.271983 -0.283333 16 8 0 -1.757176 1.132749 -0.444165 17 8 0 -1.779922 -1.378672 -1.140866 18 1 0 -0.850667 -1.614588 1.918931 19 1 0 -0.847710 2.052544 1.307516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351802 0.000000 3 C 2.460171 1.464044 0.000000 4 C 2.855171 2.505674 1.468129 0.000000 5 C 2.431412 2.826327 2.510967 1.463384 0.000000 6 C 1.451579 2.438577 2.866126 2.460138 1.351226 7 H 4.605148 3.449569 2.159518 2.790336 4.231272 8 H 1.090017 2.135522 3.460779 3.944102 3.391923 9 H 2.133145 1.089739 2.184643 3.479547 3.915964 10 C 3.690597 2.455937 1.366120 2.478737 3.776047 11 C 4.212996 3.765894 2.469238 1.360114 2.449311 12 H 3.435452 3.916616 3.483022 2.183455 1.090477 13 H 2.182044 3.396740 3.952910 3.460616 2.136709 14 H 4.864343 4.641031 3.461749 2.146429 2.705929 15 S 4.676544 3.775032 2.829210 3.189479 4.277193 16 O 4.892464 4.220552 3.032323 2.696726 3.741053 17 O 4.439708 3.668325 3.263173 3.838797 4.600629 18 H 4.043838 2.699087 2.144112 3.470642 4.648773 19 H 4.923947 4.221058 2.778833 2.164458 3.458514 6 7 8 9 10 6 C 0.000000 7 H 4.932550 0.000000 8 H 2.181320 5.560086 0.000000 9 H 3.439897 3.710284 2.491165 0.000000 10 C 4.228168 1.083388 4.587829 2.657188 0.000000 11 C 3.684911 2.702345 5.301462 4.640968 2.903498 12 H 2.133395 4.935938 4.305343 5.006146 4.648184 13 H 1.087955 6.014793 2.462049 4.306781 5.314090 14 H 4.048599 3.726463 5.926342 5.587267 3.972610 15 S 4.896018 2.559011 5.559027 4.102338 2.377445 16 O 4.690674 2.786759 5.893380 4.839922 2.914703 17 O 4.866695 3.627883 5.118862 3.824697 3.070385 18 H 4.872530 1.802353 4.762142 2.441506 1.082275 19 H 4.612651 2.098429 6.007536 4.924971 2.687875 11 12 13 14 15 11 C 0.000000 12 H 2.649157 0.000000 13 H 4.582927 2.495568 0.000000 14 H 1.082819 2.451071 4.770683 0.000000 15 S 3.165941 4.893691 5.866002 3.870619 0.000000 16 O 2.181579 4.076669 5.603393 2.619738 1.440710 17 O 4.199855 5.314900 5.734535 4.869609 1.422871 18 H 3.984349 5.595412 5.931338 5.049719 2.837657 19 H 1.084066 3.720891 5.569707 1.807573 3.056301 16 17 18 19 16 O 0.000000 17 O 2.606366 0.000000 18 H 3.735485 3.206483 0.000000 19 H 2.177508 4.317041 3.717754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6398502 0.8037518 0.6844036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3079897888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000388 0.000183 0.000266 Rot= 1.000000 -0.000031 -0.000032 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584603990461E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011044 -0.000094358 -0.000140551 2 6 0.000000541 -0.000061079 -0.000031621 3 6 0.000348289 0.000140644 0.000268317 4 6 0.000533373 0.000213410 0.000314048 5 6 0.000303405 0.000086980 0.000047439 6 6 0.000082675 -0.000132756 -0.000139506 7 1 0.000063953 -0.000023829 0.000003327 8 1 -0.000008790 -0.000010937 -0.000022502 9 1 -0.000003500 -0.000008912 -0.000014049 10 6 0.001186033 0.000185200 0.001776390 11 6 0.001660833 0.001153286 0.001445965 12 1 0.000035614 0.000000139 -0.000008072 13 1 -0.000005928 -0.000024975 -0.000028993 14 1 0.000288076 0.000115474 0.000297892 15 16 -0.001763611 -0.000643465 -0.002438557 16 8 -0.002641486 -0.000387686 -0.001222829 17 8 -0.000327364 -0.000591352 -0.000200551 18 1 0.000125387 0.000024985 0.000190837 19 1 0.000111455 0.000059231 -0.000096984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641486 RMS 0.000731012 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 = 0.000001804 at pt 14 Maximum DWI gradient std dev = 0.040264802 at pt 12 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53154 # 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 2.555972 -1.165516 -0.213223 2 6 0 1.471216 -1.395244 0.558668 3 6 0 0.533704 -0.325333 0.910134 4 6 0 0.811726 1.018507 0.380162 5 6 0 1.986622 1.183955 -0.478728 6 6 0 2.821568 0.157846 -0.750069 7 1 0 -1.202842 0.145915 2.101933 8 1 0 3.259254 -1.960059 -0.462494 9 1 0 1.255447 -2.387356 0.954654 10 6 0 -0.602979 -0.608184 1.607381 11 6 0 -0.039841 2.056464 0.579381 12 1 0 2.161466 2.181729 -0.882578 13 1 0 3.702875 0.282177 -1.375860 14 1 0 0.056772 2.999912 0.057196 15 16 0 -2.039099 -0.273418 -0.290775 16 8 0 -1.773392 1.129354 -0.451284 17 8 0 -1.781928 -1.382359 -1.142167 18 1 0 -0.840033 -1.611834 1.935084 19 1 0 -0.846603 2.054786 1.302965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351032 0.000000 3 C 2.461181 1.465321 0.000000 4 C 2.857352 2.508583 1.471079 0.000000 5 C 2.432010 2.827385 2.513535 1.464734 0.000000 6 C 1.452595 2.438921 2.867762 2.461224 1.350430 7 H 4.605267 3.450714 2.158252 2.790053 4.232023 8 H 1.089972 2.135151 3.461944 3.946178 3.391855 9 H 2.132650 1.089792 2.185139 3.482360 3.917074 10 C 3.688386 2.453884 1.363160 2.480641 3.777519 11 C 4.212793 3.768025 2.472106 1.357280 2.446920 12 H 3.436237 3.917700 3.485511 2.183894 1.090512 13 H 2.182413 3.396535 3.954553 3.461870 2.136253 14 H 4.865175 4.644300 3.465865 2.144814 2.703560 15 S 4.681509 3.781845 2.839751 3.201004 4.285521 16 O 4.905762 4.233329 3.048321 2.717797 3.760510 17 O 4.441547 3.670960 3.269770 3.848205 4.607395 18 H 4.043177 2.698760 2.143073 3.473440 4.651119 19 H 4.924093 4.222437 2.779304 2.162289 3.458315 6 7 8 9 10 6 C 0.000000 7 H 4.932538 0.000000 8 H 2.181694 5.560730 0.000000 9 H 3.440475 3.711724 2.491211 0.000000 10 C 4.227516 1.083090 4.585716 2.654289 0.000000 11 C 3.682369 2.705723 5.301131 4.643935 2.911058 12 H 2.132931 4.936640 4.305348 5.007277 4.650340 13 H 1.088015 6.014955 2.461435 4.306693 5.313459 14 H 4.046370 3.729997 5.926827 5.591503 3.982048 15 S 4.901328 2.569088 5.562983 4.107779 2.403643 16 O 4.706034 2.794923 5.905262 4.849513 2.937177 17 O 4.870128 3.632513 5.119493 3.825221 3.090191 18 H 4.873308 1.802540 4.761701 2.440023 1.082080 19 H 4.611812 2.099773 6.007819 4.926719 2.691363 11 12 13 14 15 11 C 0.000000 12 H 2.645518 0.000000 13 H 4.580282 2.495510 0.000000 14 H 1.082638 2.445881 4.767998 0.000000 15 S 3.191012 4.901298 5.869954 3.902365 0.000000 16 O 2.219685 4.095926 5.618012 2.665903 1.436710 17 O 4.221860 5.321698 5.736581 4.901387 1.421533 18 H 3.991823 5.598154 5.931918 5.059538 2.860692 19 H 1.083717 3.720375 5.569201 1.805904 3.063101 16 17 18 19 16 O 0.000000 17 O 2.605014 0.000000 18 H 3.752335 3.226344 0.000000 19 H 2.189236 4.320587 3.720715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6307177 0.8000304 0.6820140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9082224660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627088420345E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-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=2.03D-08 Max=1.49D-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 -0.000008071 -0.000140668 -0.000186586 2 6 0.000033365 -0.000056947 -0.000049425 3 6 0.000399486 0.000183012 0.000371877 4 6 0.000631148 0.000320599 0.000414740 5 6 0.000441125 0.000089657 0.000091420 6 6 0.000108636 -0.000149901 -0.000178924 7 1 0.000070625 -0.000003729 0.000018452 8 1 -0.000014545 -0.000016732 -0.000032223 9 1 -0.000005860 -0.000007787 -0.000016851 10 6 0.001488611 0.000301067 0.002081719 11 6 0.002028793 0.001286178 0.001704781 12 1 0.000048925 0.000000899 -0.000002454 13 1 -0.000007129 -0.000031159 -0.000037718 14 1 0.000332751 0.000126347 0.000346588 15 16 -0.002185556 -0.000766439 -0.003002237 16 8 -0.003216477 -0.000468388 -0.001403696 17 8 -0.000409150 -0.000770867 -0.000266651 18 1 0.000152703 0.000039823 0.000229245 19 1 0.000110620 0.000065035 -0.000082057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216477 RMS 0.000886203 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 = 0.000001232 at pt 14 Maximum DWI gradient std dev = 0.022752260 at pt 25 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79733 # 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 2.555623 -1.166791 -0.214350 2 6 0 1.471861 -1.395669 0.558085 3 6 0 0.535569 -0.324432 0.913288 4 6 0 0.815271 1.021710 0.383134 5 6 0 1.990180 1.184353 -0.478201 6 6 0 2.822237 0.157220 -0.751338 7 1 0 -1.200212 0.149013 2.103204 8 1 0 3.257939 -1.961611 -0.465261 9 1 0 1.254917 -2.387846 0.953388 10 6 0 -0.591958 -0.605958 1.621025 11 6 0 -0.025037 2.064210 0.590750 12 1 0 2.165630 2.181921 -0.882372 13 1 0 3.702509 0.279697 -1.379045 14 1 0 0.081957 3.013063 0.080853 15 16 0 -2.044637 -0.275062 -0.298406 16 8 0 -1.789783 1.126379 -0.458112 17 8 0 -1.784023 -1.386357 -1.143592 18 1 0 -0.828817 -1.608398 1.951947 19 1 0 -0.844280 2.057585 1.299669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350400 0.000000 3 C 2.462062 1.466410 0.000000 4 C 2.859256 2.511063 1.473565 0.000000 5 C 2.432534 2.828261 2.515665 1.465866 0.000000 6 C 1.453425 2.439173 2.869114 2.462170 1.349787 7 H 4.605290 3.451581 2.157079 2.789698 4.232516 8 H 1.089928 2.134854 3.462954 3.947987 3.391824 9 H 2.132234 1.089837 2.185576 3.484759 3.917992 10 C 3.686516 2.452108 1.360686 2.482332 3.778810 11 C 4.212761 3.769951 2.474655 1.355001 2.444975 12 H 3.436891 3.918594 3.487592 2.184276 1.090540 13 H 2.182702 3.396338 3.955915 3.462946 2.135881 14 H 4.865937 4.647204 3.469522 2.143504 2.701488 15 S 4.686644 3.788812 2.850983 3.213284 4.294412 16 O 4.919410 4.246375 3.064776 2.739518 3.780461 17 O 4.443447 3.673768 3.277033 3.858239 4.614749 18 H 4.042560 2.698374 2.142179 3.475870 4.653152 19 H 4.924245 4.223673 2.779798 2.160366 3.457965 6 7 8 9 10 6 C 0.000000 7 H 4.932401 0.000000 8 H 2.181999 5.561193 0.000000 9 H 3.440921 3.712868 2.491253 0.000000 10 C 4.226970 1.082798 4.583895 2.651756 0.000000 11 C 3.680323 2.708603 5.300974 4.646567 2.917646 12 H 2.132538 4.937132 4.305343 5.008211 4.652263 13 H 1.088069 6.014965 2.460915 4.306592 5.312932 14 H 4.044443 3.733182 5.927266 5.595263 3.990439 15 S 4.906983 2.580819 5.566830 4.113137 2.429812 16 O 4.721862 2.804136 5.917367 4.859249 2.959491 17 O 4.873820 3.638665 5.119807 3.825632 3.110169 18 H 4.873946 1.802584 4.761221 2.438566 1.081896 19 H 4.611004 2.101191 6.008087 4.928325 2.694698 11 12 13 14 15 11 C 0.000000 12 H 2.642530 0.000000 13 H 4.578119 2.495423 0.000000 14 H 1.082481 2.441371 4.765604 0.000000 15 S 3.215832 4.909596 5.874115 3.934210 0.000000 16 O 2.256981 4.115757 5.632961 2.711728 1.433351 17 O 4.243628 5.329222 5.738746 4.933158 1.420294 18 H 3.998371 5.600589 5.932396 5.068373 2.884457 19 H 1.083406 3.719720 5.568633 1.804540 3.071798 16 17 18 19 16 O 0.000000 17 O 2.604565 0.000000 18 H 3.769728 3.247165 0.000000 19 H 2.202478 4.325896 3.723592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6216506 0.7961998 0.6795415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5023098100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.675162141692E-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=2.65D-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=6.39D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.83D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.68D-08 Max=9.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.82D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025686 -0.000170374 -0.000231438 2 6 0.000054291 -0.000037996 -0.000053728 3 6 0.000450764 0.000226023 0.000433685 4 6 0.000710857 0.000375414 0.000482487 5 6 0.000545070 0.000091054 0.000146885 6 6 0.000132512 -0.000167112 -0.000201783 7 1 0.000078304 0.000013421 0.000033184 8 1 -0.000020784 -0.000021668 -0.000040888 9 1 -0.000008106 -0.000005410 -0.000017934 10 6 0.001620670 0.000412762 0.002181901 11 6 0.002163642 0.001292370 0.001795982 12 1 0.000060047 0.000001947 0.000005640 13 1 -0.000007598 -0.000034909 -0.000043131 14 1 0.000345378 0.000122733 0.000362905 15 16 -0.002420273 -0.000855729 -0.003292082 16 8 -0.003498350 -0.000480864 -0.001436727 17 8 -0.000457866 -0.000883473 -0.000313382 18 1 0.000166861 0.000053284 0.000247414 19 1 0.000110267 0.000068526 -0.000058991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498350 RMS 0.000958849 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 = 0.000000844 at pt 33 Maximum DWI gradient std dev = 0.015957229 at pt 25 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.06314 # 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 2.555223 -1.168114 -0.215744 2 6 0 1.472516 -1.395924 0.557571 3 6 0 0.537858 -0.323231 0.916504 4 6 0 0.819303 1.024825 0.386318 5 6 0 1.994090 1.184794 -0.477299 6 6 0 2.823048 0.156433 -0.752654 7 1 0 -1.196640 0.152613 2.105338 8 1 0 3.256221 -1.963442 -0.468543 9 1 0 1.254257 -2.388153 0.952124 10 6 0 -0.581088 -0.603151 1.634423 11 6 0 -0.010708 2.071541 0.601949 12 1 0 2.170395 2.182195 -0.881566 13 1 0 3.702160 0.277082 -1.382421 14 1 0 0.106680 3.025497 0.104304 15 16 0 -2.050369 -0.276896 -0.306190 16 8 0 -1.806373 1.123702 -0.464633 17 8 0 -1.786211 -1.390603 -1.145145 18 1 0 -0.817253 -1.604282 1.969220 19 1 0 -0.840862 2.060777 1.297590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349877 0.000000 3 C 2.462839 1.467341 0.000000 4 C 2.860922 2.513173 1.475657 0.000000 5 C 2.432993 2.828975 2.517427 1.466816 0.000000 6 C 1.454106 2.439352 2.870237 2.462998 1.349266 7 H 4.605238 3.452237 2.155977 2.789231 4.232749 8 H 1.089886 2.134617 3.463834 3.949569 3.391819 9 H 2.131883 1.089875 2.185956 3.486795 3.918744 10 C 3.684936 2.450590 1.358603 2.483781 3.779902 11 C 4.212836 3.771636 2.476854 1.353156 2.443423 12 H 3.437438 3.919322 3.489326 2.184602 1.090562 13 H 2.182932 3.396150 3.957050 3.463874 2.135577 14 H 4.866638 4.649723 3.472688 2.142441 2.699772 15 S 4.691900 3.795922 2.862874 3.226308 4.303889 16 O 4.933344 4.259639 3.081650 2.761896 3.800975 17 O 4.445372 3.676760 3.284962 3.868898 4.622701 18 H 4.042018 2.698001 2.141408 3.477944 4.654895 19 H 4.924359 4.224705 2.780214 2.158649 3.457533 6 7 8 9 10 6 C 0.000000 7 H 4.932142 0.000000 8 H 2.182252 5.561522 0.000000 9 H 3.441263 3.713798 2.491292 0.000000 10 C 4.226494 1.082518 4.582336 2.649577 0.000000 11 C 3.678691 2.710885 5.300931 4.648832 2.923237 12 H 2.132203 4.937380 4.305335 5.008973 4.653924 13 H 1.088118 6.014832 2.460484 4.306485 5.312474 14 H 4.042841 3.735805 5.927670 5.598513 3.997671 15 S 4.912973 2.593993 5.570520 4.118412 2.455852 16 O 4.738154 2.814167 5.929614 4.869064 2.981506 17 O 4.877770 3.646196 5.119771 3.825975 3.130239 18 H 4.874475 1.802538 4.760765 2.437231 1.081724 19 H 4.610236 2.102409 6.008299 4.929691 2.697676 11 12 13 14 15 11 C 0.000000 12 H 2.640128 0.000000 13 H 4.576375 2.495319 0.000000 14 H 1.082341 2.437626 4.763572 0.000000 15 S 3.240384 4.918641 5.878500 3.965749 0.000000 16 O 2.293558 4.136293 5.648278 2.756861 1.430493 17 O 4.265113 5.337517 5.741053 4.964484 1.419144 18 H 4.003951 5.602716 5.932801 5.076063 2.908611 19 H 1.083138 3.719024 5.568042 1.803456 3.082164 16 17 18 19 16 O 0.000000 17 O 2.604848 0.000000 18 H 3.787333 3.268609 0.000000 19 H 2.217149 4.332744 3.726165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6127171 0.7922705 0.6769929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0927846356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.725180920432E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=7.25D-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=8.81D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043856 -0.000188635 -0.000271754 2 6 0.000066572 -0.000013984 -0.000049988 3 6 0.000495018 0.000264025 0.000468845 4 6 0.000771504 0.000397643 0.000525136 5 6 0.000622437 0.000092580 0.000202957 6 6 0.000153350 -0.000180267 -0.000211387 7 1 0.000084528 0.000027826 0.000045211 8 1 -0.000026985 -0.000025548 -0.000048318 9 1 -0.000009938 -0.000002584 -0.000017690 10 6 0.001639670 0.000508540 0.002147045 11 6 0.002153057 0.001225328 0.001778590 12 1 0.000069309 0.000003264 0.000014719 13 1 -0.000007212 -0.000036798 -0.000045574 14 1 0.000335862 0.000111490 0.000355620 15 16 -0.002518308 -0.000914037 -0.003381183 16 8 -0.003583583 -0.000464890 -0.001381001 17 8 -0.000482195 -0.000937504 -0.000345746 18 1 0.000170030 0.000064232 0.000249659 19 1 0.000110740 0.000069319 -0.000035141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583583 RMS 0.000975772 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= -0.0002831232 Current lowest Hessian eigenvalue = 0.0000085073 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000568 at pt 67 Maximum DWI gradient std dev = 0.012487611 at pt 71 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32896 # 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 2.554740 -1.169498 -0.217418 2 6 0 1.473181 -1.396020 0.557124 3 6 0 0.540557 -0.321737 0.919825 4 6 0 0.823826 1.027892 0.389726 5 6 0 1.998393 1.185288 -0.476016 6 6 0 2.824011 0.155504 -0.754005 7 1 0 -1.192227 0.156772 2.108192 8 1 0 3.254059 -1.965558 -0.472383 9 1 0 1.253476 -2.388280 0.950888 10 6 0 -0.570385 -0.599769 1.647506 11 6 0 0.003195 2.078467 0.612941 12 1 0 2.175834 2.182581 -0.880096 13 1 0 3.701874 0.274335 -1.385933 14 1 0 0.130656 3.037114 0.127214 15 16 0 -2.056280 -0.278911 -0.314084 16 8 0 -1.823185 1.121220 -0.470840 17 8 0 -1.788492 -1.395036 -1.146839 18 1 0 -0.805567 -1.599504 1.986616 19 1 0 -0.836448 2.064243 1.296674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349444 0.000000 3 C 2.463524 1.468135 0.000000 4 C 2.862379 2.514962 1.477412 0.000000 5 C 2.433395 2.829554 2.518885 1.467614 0.000000 6 C 1.454669 2.439472 2.871171 2.463721 1.348843 7 H 4.605130 3.452735 2.154932 2.788628 4.232734 8 H 1.089846 2.134428 3.464604 3.950951 3.391835 9 H 2.131586 1.089909 2.186279 3.488515 3.919355 10 C 3.683605 2.449308 1.356840 2.484979 3.780794 11 C 4.212975 3.773067 2.478692 1.351653 2.442215 12 H 3.437898 3.919911 3.490767 2.184875 1.090577 13 H 2.183116 3.395972 3.957997 3.464675 2.135329 14 H 4.867293 4.651868 3.475361 2.141581 2.698442 15 S 4.697233 3.803161 2.875400 3.240076 4.313986 16 O 4.947508 4.273082 3.098927 2.784950 3.822119 17 O 4.447286 3.679946 3.293560 3.880182 4.631260 18 H 4.041576 2.697692 2.140743 3.479683 4.656374 19 H 4.924400 4.225487 2.780479 2.157102 3.457068 6 7 8 9 10 6 C 0.000000 7 H 4.931769 0.000000 8 H 2.182466 5.561755 0.000000 9 H 3.441522 3.714580 2.491330 0.000000 10 C 4.226064 1.082254 4.581013 2.647738 0.000000 11 C 3.677408 2.712512 5.300961 4.650724 2.927844 12 H 2.131918 4.937368 4.305329 5.009592 4.655316 13 H 1.088162 6.014562 2.460129 4.306379 5.312063 14 H 4.041582 3.737735 5.928060 5.601255 4.003707 15 S 4.919297 2.608415 5.574005 4.123600 2.481666 16 O 4.754915 2.824832 5.941936 4.878908 3.003115 17 O 4.881974 3.654978 5.119346 3.826298 3.150332 18 H 4.874924 1.802442 4.760381 2.436094 1.081562 19 H 4.609504 2.103232 6.008420 4.930751 2.700154 11 12 13 14 15 11 C 0.000000 12 H 2.638249 0.000000 13 H 4.574999 2.495209 0.000000 14 H 1.082211 2.434678 4.761949 0.000000 15 S 3.264665 4.928499 5.883135 3.996680 0.000000 16 O 2.329499 4.157659 5.663999 2.801037 1.428031 17 O 4.286278 5.346622 5.743525 4.995026 1.418071 18 H 4.008560 5.604548 5.933159 5.082531 2.932826 19 H 1.082910 3.718357 5.567452 1.802610 3.094011 16 17 18 19 16 O 0.000000 17 O 2.605709 0.000000 18 H 3.804862 3.290363 0.000000 19 H 2.233170 4.340939 3.728273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6039673 0.7882518 0.6743720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6814716130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.774774952572E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=5.57D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062849 -0.000198798 -0.000305139 2 6 0.000072835 0.000009506 -0.000042179 3 6 0.000528577 0.000293807 0.000486421 4 6 0.000812749 0.000400592 0.000548272 5 6 0.000678360 0.000094331 0.000253371 6 6 0.000170489 -0.000187477 -0.000210374 7 1 0.000088314 0.000039480 0.000053694 8 1 -0.000032796 -0.000028290 -0.000054381 9 1 -0.000011299 0.000000198 -0.000016579 10 6 0.001586575 0.000581979 0.002028190 11 6 0.002058318 0.001121220 0.001691842 12 1 0.000076822 0.000004677 0.000023746 13 1 -0.000006087 -0.000037273 -0.000045526 14 1 0.000312703 0.000097398 0.000332359 15 16 -0.002519930 -0.000945547 -0.003325485 16 8 -0.003539377 -0.000442198 -0.001276768 17 8 -0.000488271 -0.000943292 -0.000368235 18 1 0.000164742 0.000072006 0.000240166 19 1 0.000110124 0.000067681 -0.000013395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539377 RMS 0.000956114 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010580897 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59477 # 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 2.554145 -1.170953 -0.219380 2 6 0 1.473857 -1.395968 0.556745 3 6 0 0.543657 -0.319961 0.923282 4 6 0 0.828841 1.030948 0.393363 5 6 0 2.003125 1.185848 -0.474350 6 6 0 2.825134 0.154452 -0.755375 7 1 0 -1.187070 0.161515 2.111645 8 1 0 3.251414 -1.967963 -0.476817 9 1 0 1.252577 -2.388231 0.949699 10 6 0 -0.559868 -0.595835 1.660216 11 6 0 0.016717 2.085011 0.623677 12 1 0 2.182012 2.183104 -0.877910 13 1 0 3.701692 0.271462 -1.389517 14 1 0 0.153694 3.047879 0.149295 15 16 0 -2.062360 -0.281107 -0.322033 16 8 0 -1.840235 1.118847 -0.476738 17 8 0 -1.790862 -1.399588 -1.148694 18 1 0 -0.793960 -1.594110 2.003867 19 1 0 -0.831134 2.067900 1.296828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349083 0.000000 3 C 2.464128 1.468813 0.000000 4 C 2.863651 2.516477 1.478884 0.000000 5 C 2.433751 2.830028 2.520096 1.468286 0.000000 6 C 1.455137 2.439551 2.871949 2.464351 1.348499 7 H 4.604979 3.453114 2.153936 2.787885 4.232490 8 H 1.089809 2.134277 3.465276 3.952156 3.391866 9 H 2.131335 1.089937 2.186551 3.489964 3.919857 10 C 3.682488 2.448244 1.355340 2.485931 3.781495 11 C 4.213144 3.774248 2.480185 1.350422 2.441306 12 H 3.438291 3.920392 3.491967 2.185102 1.090587 13 H 2.183265 3.395808 3.958789 3.465365 2.135126 14 H 4.867918 4.653667 3.477567 2.140888 2.697496 15 S 4.702603 3.810511 2.888537 3.254585 4.324734 16 O 4.961854 4.286675 3.116595 2.808696 3.843945 17 O 4.449155 3.683330 3.302826 3.892080 4.640426 18 H 4.041249 2.697483 2.140173 3.481111 4.657619 19 H 4.924344 4.226001 2.780551 2.155699 3.456604 6 7 8 9 10 6 C 0.000000 7 H 4.931290 0.000000 8 H 2.182649 5.561919 0.000000 9 H 3.441722 3.715266 2.491369 0.000000 10 C 4.225665 1.082012 4.579903 2.646219 0.000000 11 C 3.676417 2.713482 5.301032 4.652261 2.931518 12 H 2.131677 4.937101 4.305328 5.010100 4.656446 13 H 1.088202 6.014168 2.459837 4.306282 5.311683 14 H 4.040660 3.738925 5.928453 5.603524 4.008579 15 S 4.925961 2.623897 5.577242 4.128690 2.507160 16 O 4.772144 2.835989 5.954266 4.888743 3.024244 17 O 4.886425 3.664890 5.118497 3.826642 3.170385 18 H 4.875318 1.802324 4.760106 2.435203 1.081410 19 H 4.608808 2.103549 6.008428 4.931476 2.702059 11 12 13 14 15 11 C 0.000000 12 H 2.636833 0.000000 13 H 4.573942 2.495104 0.000000 14 H 1.082089 2.432501 4.760748 0.000000 15 S 3.288684 4.939234 5.888051 4.026809 0.000000 16 O 2.364880 4.179959 5.680157 2.844087 1.425884 17 O 4.307095 5.356560 5.746177 5.024543 1.417068 18 H 4.012238 5.606103 5.933490 5.087784 2.956794 19 H 1.082718 3.717769 5.566880 1.801965 3.107163 16 17 18 19 16 O 0.000000 17 O 2.607006 0.000000 18 H 3.822072 3.312144 0.000000 19 H 2.250450 4.350302 3.729826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5954393 0.7841527 0.6716805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2697316862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.822464353269E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-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=6.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.90D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081675 -0.000202936 -0.000330194 2 6 0.000074739 0.000029804 -0.000033133 3 6 0.000550155 0.000314369 0.000491193 4 6 0.000835663 0.000392235 0.000555955 5 6 0.000716432 0.000095925 0.000295257 6 6 0.000183879 -0.000188673 -0.000200967 7 1 0.000089546 0.000048323 0.000058776 8 1 -0.000037954 -0.000029890 -0.000058957 9 1 -0.000012256 0.000002672 -0.000015040 10 6 0.001489961 0.000630822 0.001861826 11 6 0.001918936 0.001003934 0.001563287 12 1 0.000082627 0.000005962 0.000031993 13 1 -0.000004437 -0.000036696 -0.000043568 14 1 0.000282659 0.000083377 0.000299778 15 16 -0.002456697 -0.000956344 -0.003168518 16 8 -0.003412510 -0.000421461 -0.001150634 17 8 -0.000480645 -0.000912309 -0.000384458 18 1 0.000153644 0.000076444 0.000222859 19 1 0.000107936 0.000064443 0.000004543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412510 RMS 0.000913414 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 = 0.000000231 at pt 33 Maximum DWI gradient std dev = 0.009193715 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.86059 # 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 2.553414 -1.172484 -0.221631 2 6 0 1.474538 -1.395780 0.556429 3 6 0 0.547142 -0.317914 0.926895 4 6 0 0.834346 1.034020 0.397230 5 6 0 2.008315 1.186483 -0.472296 6 6 0 2.826428 0.153295 -0.756741 7 1 0 -1.181257 0.166835 2.115589 8 1 0 3.248259 -1.970652 -0.481866 9 1 0 1.251560 -2.388016 0.948560 10 6 0 -0.549557 -0.591389 1.672503 11 6 0 0.029905 2.091213 0.634105 12 1 0 2.188982 2.183781 -0.874973 13 1 0 3.701656 0.268472 -1.393113 14 1 0 0.175699 3.057811 0.170321 15 16 0 -2.068603 -0.283487 -0.329975 16 8 0 -1.857534 1.116508 -0.482336 17 8 0 -1.793313 -1.404195 -1.150737 18 1 0 -0.782607 -1.588163 2.020737 19 1 0 -0.825018 2.071703 1.297927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348781 0.000000 3 C 2.464656 1.469390 0.000000 4 C 2.864758 2.517761 1.480120 0.000000 5 C 2.434069 2.830420 2.521105 1.468851 0.000000 6 C 1.455530 2.439601 2.872596 2.464896 1.348219 7 H 4.604795 3.453404 2.152983 2.787010 4.232044 8 H 1.089773 2.134155 3.465860 3.953206 3.391911 9 H 2.131124 1.089962 2.186778 3.491183 3.920275 10 C 3.681554 2.447372 1.354056 2.486657 3.782024 11 C 4.213324 3.775199 2.481361 1.349406 2.440649 12 H 3.438630 3.920791 3.492971 2.185289 1.090592 13 H 2.183388 3.395659 3.959450 3.465957 2.134960 14 H 4.868526 4.655162 3.479352 2.140335 2.696906 15 S 4.707981 3.817952 2.902246 3.269826 4.336165 16 O 4.976335 4.300388 3.134640 2.833136 3.866495 17 O 4.450950 3.686914 3.312747 3.904572 4.650190 18 H 4.041044 2.697390 2.139686 3.482263 4.658661 19 H 4.924185 4.226253 2.780423 2.154421 3.456165 6 7 8 9 10 6 C 0.000000 7 H 4.930720 0.000000 8 H 2.182808 5.562035 0.000000 9 H 3.441877 3.715888 2.491409 0.000000 10 C 4.225287 1.081792 4.578982 2.644993 0.000000 11 C 3.675666 2.713842 5.301127 4.653474 2.934348 12 H 2.131476 4.936602 4.305336 5.010525 4.657338 13 H 1.088237 6.013665 2.459597 4.306197 5.311325 14 H 4.040052 3.739403 5.928863 5.605369 4.012381 15 S 4.932974 2.640257 5.580198 4.133664 2.532237 16 O 4.789841 2.847533 5.966547 4.898533 3.044840 17 O 4.891115 3.675818 5.117197 3.827036 3.190340 18 H 4.875673 1.802203 4.759958 2.434577 1.081266 19 H 4.608145 2.103330 6.008318 4.931869 2.703376 11 12 13 14 15 11 C 0.000000 12 H 2.635811 0.000000 13 H 4.573157 2.495007 0.000000 14 H 1.081971 2.431024 4.759949 0.000000 15 S 3.312460 4.950905 5.893285 4.056040 0.000000 16 O 2.399775 4.203276 5.696778 2.885941 1.423991 17 O 4.327548 5.367336 5.749021 5.052890 1.416129 18 H 4.015063 5.607409 5.933808 5.091901 2.980237 19 H 1.082558 3.717291 5.566338 1.801482 3.121456 16 17 18 19 16 O 0.000000 17 O 2.608607 0.000000 18 H 3.838761 3.333710 0.000000 19 H 2.268882 4.360667 3.730800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5871618 0.7799821 0.6689190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8585750911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.867387913905E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.28D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098895 -0.000202272 -0.000346211 2 6 0.000073206 0.000045961 -0.000024935 3 6 0.000559576 0.000326036 0.000485460 4 6 0.000841967 0.000377330 0.000551177 5 6 0.000739359 0.000096814 0.000327665 6 6 0.000193857 -0.000184710 -0.000185102 7 1 0.000088506 0.000054433 0.000061011 8 1 -0.000042252 -0.000030401 -0.000061934 9 1 -0.000012925 0.000004725 -0.000013438 10 6 0.001369812 0.000655833 0.001673486 11 6 0.001760451 0.000888307 0.001412545 12 1 0.000086773 0.000006921 0.000039027 13 1 -0.000002453 -0.000035369 -0.000040246 14 1 0.000250609 0.000070896 0.000263092 15 16 -0.002352236 -0.000951981 -0.002944741 16 8 -0.003235710 -0.000405400 -0.001019251 17 8 -0.000462962 -0.000855349 -0.000396659 18 1 0.000139107 0.000077763 0.000201079 19 1 0.000104211 0.000060462 0.000017974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235710 RMS 0.000857240 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008118930 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.12641 # 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 2.552533 -1.174090 -0.224163 2 6 0 1.475217 -1.395469 0.556164 3 6 0 0.550990 -0.315609 0.930665 4 6 0 0.840329 1.037130 0.401316 5 6 0 2.013984 1.187200 -0.469853 6 6 0 2.827906 0.152047 -0.758077 7 1 0 -1.174874 0.172701 2.119938 8 1 0 3.244583 -1.973614 -0.487528 9 1 0 1.250415 -2.387647 0.947460 10 6 0 -0.539474 -0.586481 1.684325 11 6 0 0.042803 2.097127 0.644170 12 1 0 2.196784 2.184620 -0.871266 13 1 0 3.701808 0.265374 -1.396656 14 1 0 0.196663 3.066970 0.190131 15 16 0 -2.075003 -0.286059 -0.337844 16 8 0 -1.875087 1.114140 -0.487647 17 8 0 -1.795834 -1.408792 -1.152997 18 1 0 -0.771645 -1.581742 2.037025 19 1 0 -0.818196 2.075645 1.299815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348528 0.000000 3 C 2.465115 1.469879 0.000000 4 C 2.865721 2.518849 1.481158 0.000000 5 C 2.434355 2.830752 2.521951 1.469328 0.000000 6 C 1.455862 2.439632 2.873134 2.465365 1.347991 7 H 4.604586 3.453625 2.152074 2.786026 4.231435 8 H 1.089740 2.134057 3.466367 3.954119 3.391965 9 H 2.130946 1.089984 2.186966 3.492211 3.920630 10 C 3.680776 2.446669 1.352954 2.487183 3.782403 11 C 4.213503 3.775948 2.482263 1.348562 2.440199 12 H 3.438928 3.921129 3.493814 2.185445 1.090594 13 H 2.183490 3.395528 3.960003 3.466464 2.134824 14 H 4.869122 4.656399 3.480773 2.139897 2.696623 15 S 4.713344 3.825455 2.916475 3.285780 4.348303 16 O 4.990915 4.314188 3.153036 2.858263 3.889798 17 O 4.452652 3.690689 3.323293 3.917624 4.660533 18 H 4.040954 2.697413 2.139273 3.483173 4.659529 19 H 4.923930 4.226274 2.780114 2.153257 3.455764 6 7 8 9 10 6 C 0.000000 7 H 4.930075 0.000000 8 H 2.182946 5.562117 0.000000 9 H 3.442003 3.716465 2.491449 0.000000 10 C 4.224926 1.081595 4.578228 2.644025 0.000000 11 C 3.675110 2.713677 5.301233 4.654408 2.936447 12 H 2.131309 4.935909 4.305351 5.010888 4.658020 13 H 1.088270 6.013073 2.459397 4.306127 5.310986 14 H 4.039717 3.739260 5.929294 5.606852 4.015248 15 S 4.940349 2.657326 5.582853 4.138488 2.556808 16 O 4.808003 2.859389 5.978733 4.908239 3.064871 17 O 4.896034 3.687657 5.115435 3.827494 3.210145 18 H 4.876001 1.802092 4.759939 2.434207 1.081131 19 H 4.607516 2.102622 6.008099 4.931965 2.704154 11 12 13 14 15 11 C 0.000000 12 H 2.635116 0.000000 13 H 4.572594 2.494922 0.000000 14 H 1.081860 2.430142 4.759504 0.000000 15 S 3.336021 4.963564 5.898874 4.084365 0.000000 16 O 2.434250 4.227673 5.713883 2.926615 1.422311 17 O 4.347628 5.378939 5.752067 5.080008 1.415252 18 H 4.017144 5.608494 5.934120 5.095014 3.002921 19 H 1.082427 3.716930 5.565830 1.801128 3.136740 16 17 18 19 16 O 0.000000 17 O 2.610394 0.000000 18 H 3.854780 3.354864 0.000000 19 H 2.288346 4.371883 3.731236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5791575 0.7757497 0.6660878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4487775026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.909108925805E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.51D-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=6.62D-08 Max=5.41D-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 -0.000113143 -0.000197685 -0.000353038 2 6 0.000068762 0.000057977 -0.000019103 3 6 0.000557323 0.000329768 0.000470510 4 6 0.000833757 0.000358800 0.000536215 5 6 0.000749441 0.000096496 0.000350606 6 6 0.000201039 -0.000176729 -0.000164433 7 1 0.000085667 0.000058019 0.000061057 8 1 -0.000045538 -0.000029918 -0.000063252 9 1 -0.000013461 0.000006338 -0.000012057 10 6 0.001239936 0.000659919 0.001480471 11 6 0.001598954 0.000782545 0.001253677 12 1 0.000089341 0.000007419 0.000044623 13 1 -0.000000287 -0.000033529 -0.000036023 14 1 0.000219696 0.000060453 0.000226108 15 16 -0.002223707 -0.000936814 -0.002681481 16 8 -0.003031904 -0.000393884 -0.000892261 17 8 -0.000438245 -0.000782055 -0.000405984 18 1 0.000123072 0.000076472 0.000177448 19 1 0.000099297 0.000056406 0.000026917 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031904 RMS 0.000794319 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007263080 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.39223 # 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 2.551497 -1.175766 -0.226956 2 6 0 1.475878 -1.395044 0.555933 3 6 0 0.555166 -0.313061 0.934575 4 6 0 0.846768 1.040296 0.405603 5 6 0 2.020147 1.187998 -0.467024 6 6 0 2.829584 0.150725 -0.759351 7 1 0 -1.168003 0.179061 2.124617 8 1 0 3.240393 -1.976829 -0.493770 9 1 0 1.249123 -2.387135 0.946374 10 6 0 -0.529639 -0.581170 1.695647 11 6 0 0.055460 2.102813 0.653820 12 1 0 2.205444 2.185619 -0.866787 13 1 0 3.702191 0.262180 -1.400078 14 1 0 0.216649 3.075445 0.208628 15 16 0 -2.081557 -0.288832 -0.345569 16 8 0 -1.892892 1.111690 -0.492685 17 8 0 -1.798413 -1.413318 -1.155500 18 1 0 -0.761177 -1.574933 2.052574 19 1 0 -0.810761 2.079745 1.302318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465513 1.470295 0.000000 4 C 2.866559 2.519774 1.482032 0.000000 5 C 2.434615 2.831038 2.522663 1.469732 0.000000 6 C 1.456144 2.439651 2.873580 2.465768 1.347805 7 H 4.604360 3.453792 2.151208 2.784967 4.230704 8 H 1.089710 2.133978 3.466805 3.954915 3.392027 9 H 2.130797 1.090003 2.187121 3.493080 3.920938 10 C 3.680129 2.446107 1.352005 2.487542 3.782660 11 C 4.213674 3.776529 2.482937 1.347858 2.439912 12 H 3.439193 3.921422 3.494528 2.185575 1.090593 13 H 2.183575 3.395414 3.960463 3.466898 2.134713 14 H 4.869707 4.657419 3.481892 2.139552 2.696584 15 S 4.718677 3.832983 2.931154 3.302413 4.361164 16 O 5.005563 4.328039 3.171746 2.884052 3.913866 17 O 4.454249 3.694633 3.334413 3.931189 4.671428 18 H 4.040965 2.697538 2.138925 3.483881 4.660250 19 H 4.923597 4.226105 2.779660 2.152198 3.455405 6 7 8 9 10 6 C 0.000000 7 H 4.929379 0.000000 8 H 2.183067 5.562172 0.000000 9 H 3.442106 3.717003 2.491490 0.000000 10 C 4.224579 1.081422 4.577615 2.643277 0.000000 11 C 3.674706 2.713103 5.301343 4.655110 2.937943 12 H 2.131170 4.935070 4.305372 5.011206 4.658527 13 H 1.088299 6.012418 2.459229 4.306071 5.310663 14 H 4.039604 3.738625 5.929744 5.608035 4.017339 15 S 4.948104 2.674944 5.585199 4.143118 2.580789 16 O 4.826628 2.871504 5.990790 4.917817 3.084320 17 O 4.901175 3.700305 5.113218 3.828011 3.229752 18 H 4.876308 1.801997 4.760037 2.434061 1.081005 19 H 4.606919 2.101523 6.007792 4.931818 2.704479 11 12 13 14 15 11 C 0.000000 12 H 2.634679 0.000000 13 H 4.572206 2.494849 0.000000 14 H 1.081754 2.429735 4.759348 0.000000 15 S 3.359403 4.977244 5.904858 4.111842 0.000000 16 O 2.468374 4.253190 5.731490 2.966198 1.420810 17 O 4.367340 5.391342 5.755324 5.105910 1.414436 18 H 4.018610 5.609390 5.934428 5.097284 3.024657 19 H 1.082322 3.716681 5.565359 1.800874 3.152873 16 17 18 19 16 O 0.000000 17 O 2.612263 0.000000 18 H 3.870022 3.375458 0.000000 19 H 2.308717 4.383813 3.731221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5714451 0.7714653 0.6631868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0409627431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.947475918002E-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=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123394 -0.000189874 -0.000351057 2 6 0.000061669 0.000066271 -0.000016613 3 6 0.000544454 0.000326865 0.000447388 4 6 0.000813406 0.000338459 0.000512994 5 6 0.000748715 0.000094669 0.000364545 6 6 0.000206200 -0.000165893 -0.000140330 7 1 0.000081556 0.000059443 0.000059521 8 1 -0.000047724 -0.000028586 -0.000062939 9 1 -0.000013991 0.000007541 -0.000011098 10 6 0.001109629 0.000647240 0.001293917 11 6 0.001444071 0.000690143 0.001096620 12 1 0.000090446 0.000007389 0.000048715 13 1 0.000001971 -0.000031373 -0.000031254 14 1 0.000191658 0.000051976 0.000191321 15 16 -0.002083082 -0.000914060 -0.002400343 16 8 -0.002817066 -0.000385712 -0.000774520 17 8 -0.000409106 -0.000700392 -0.000412647 18 1 0.000106967 0.000073232 0.000153873 19 1 0.000093621 0.000052662 0.000031906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817066 RMS 0.000729317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006589041 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65804 # 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 2.550312 -1.177504 -0.229979 2 6 0 1.476499 -1.394517 0.555705 3 6 0 0.559626 -0.310289 0.938589 4 6 0 0.853635 1.043529 0.410059 5 6 0 2.026808 1.188877 -0.463818 6 6 0 2.831482 0.149343 -0.760525 7 1 0 -1.160718 0.185855 2.129565 8 1 0 3.235717 -1.980269 -0.500530 9 1 0 1.247650 -2.386496 0.945254 10 6 0 -0.520071 -0.575518 1.706446 11 6 0 0.067926 2.108332 0.663011 12 1 0 2.214969 2.186768 -0.861554 13 1 0 3.702852 0.258904 -1.403305 14 1 0 0.235770 3.083335 0.225777 15 16 0 -2.088260 -0.291812 -0.353085 16 8 0 -1.910945 1.109115 -0.497460 17 8 0 -1.801034 -1.417720 -1.158274 18 1 0 -0.751267 -1.567823 2.067272 19 1 0 -0.802798 2.084037 1.305262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.465856 1.470648 0.000000 4 C 2.867290 2.520563 1.482770 0.000000 5 C 2.434851 2.831288 2.523265 1.470076 0.000000 6 C 1.456386 2.439661 2.873949 2.466114 1.347652 7 H 4.604122 3.453914 2.150387 2.783868 4.229895 8 H 1.089683 2.133914 3.467183 3.955609 3.392093 9 H 2.130672 1.090020 2.187248 3.493816 3.921207 10 C 3.679590 2.445660 1.351183 2.487770 3.782820 11 C 4.213834 3.776975 2.483433 1.347267 2.439746 12 H 3.439429 3.921678 3.495135 2.185687 1.090589 13 H 2.183646 3.395316 3.960848 3.467271 2.134621 14 H 4.870274 4.658263 3.482768 2.139282 2.696726 15 S 4.723977 3.840489 2.946195 3.319679 4.374756 16 O 5.020258 4.341901 3.190716 2.910463 3.938705 17 O 4.455744 3.698714 3.346036 3.945210 4.682841 18 H 4.041056 2.697742 2.138634 3.484425 4.660849 19 H 4.923207 4.225798 2.779109 2.151236 3.455087 6 7 8 9 10 6 C 0.000000 7 H 4.928653 0.000000 8 H 2.183174 5.562206 0.000000 9 H 3.442192 3.717501 2.491530 0.000000 10 C 4.224249 1.081271 4.577119 2.642705 0.000000 11 C 3.674417 2.712244 5.301452 4.655630 2.938970 12 H 2.131055 4.934137 4.305399 5.011487 4.658893 13 H 1.088327 6.011724 2.459088 4.306029 5.310357 14 H 4.039656 3.737644 5.930201 5.608975 4.018816 15 S 4.956257 2.692964 5.587250 4.147491 2.604107 16 O 4.845718 2.883836 6.002703 4.927215 3.103179 17 O 4.906537 3.713670 5.110573 3.828555 3.249122 18 H 4.876596 1.801920 4.760227 2.434095 1.080887 19 H 4.606356 2.100162 6.007419 4.931492 2.704462 11 12 13 14 15 11 C 0.000000 12 H 2.634434 0.000000 13 H 4.571951 2.494785 0.000000 14 H 1.081655 2.429680 4.759409 0.000000 15 S 3.382644 4.991961 5.911280 4.138577 0.000000 16 O 2.502211 4.279844 5.749621 3.004830 1.419466 17 O 4.386700 5.404503 5.758809 5.130660 1.413682 18 H 4.019594 5.610127 5.934729 5.098884 3.045304 19 H 1.082237 3.716526 5.564920 1.800697 3.169730 16 17 18 19 16 O 0.000000 17 O 2.614125 0.000000 18 H 3.884417 3.395392 0.000000 19 H 2.329865 4.396338 3.730871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5640414 0.7671389 0.6602161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6356752201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.982522662656E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-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=6.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.56D-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 -0.000129083 -0.000179478 -0.000341184 2 6 0.000052142 0.000071387 -0.000017865 3 6 0.000522559 0.000318695 0.000417331 4 6 0.000783442 0.000317388 0.000483250 5 6 0.000739015 0.000091287 0.000370224 6 6 0.000210136 -0.000153286 -0.000113941 7 1 0.000076628 0.000059161 0.000056919 8 1 -0.000048781 -0.000026580 -0.000061132 9 1 -0.000014615 0.000008388 -0.000010681 10 6 0.000984876 0.000622426 0.001120395 11 6 0.001300923 0.000611551 0.000948104 12 1 0.000090230 0.000006837 0.000051334 13 1 0.000004282 -0.000029053 -0.000026191 14 1 0.000167209 0.000045149 0.000160142 15 16 -0.001938455 -0.000885860 -0.002117864 16 8 -0.002602106 -0.000379417 -0.000667825 17 8 -0.000377723 -0.000616706 -0.000416397 18 1 0.000091731 0.000068736 0.000131615 19 1 0.000087591 0.000049375 0.000033766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602106 RMS 0.000665371 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006086205 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.92386 # 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 2.548995 -1.179291 -0.233188 2 6 0 1.477052 -1.393897 0.555442 3 6 0 0.564318 -0.307311 0.942658 4 6 0 0.860890 1.046834 0.414643 5 6 0 2.033966 1.189830 -0.460252 6 6 0 2.833626 0.147916 -0.761556 7 1 0 -1.153086 0.193023 2.134729 8 1 0 3.230605 -1.983900 -0.507718 9 1 0 1.245953 -2.385745 0.944035 10 6 0 -0.510781 -0.569579 1.716706 11 6 0 0.080249 2.113745 0.671713 12 1 0 2.225349 2.188048 -0.855606 13 1 0 3.703847 0.255563 -1.406257 14 1 0 0.254170 3.090744 0.241595 15 16 0 -2.095103 -0.295007 -0.360333 16 8 0 -1.929242 1.106382 -0.501976 17 8 0 -1.803686 -1.421953 -1.161337 18 1 0 -0.741952 -1.560485 2.081047 19 1 0 -0.794381 2.088563 1.308485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347982 0.000000 3 C 2.466153 1.470948 0.000000 4 C 2.867929 2.521239 1.483396 0.000000 5 C 2.435066 2.831506 2.523777 1.470372 0.000000 6 C 1.456594 2.439665 2.874254 2.466412 1.347526 7 H 4.603877 3.453996 2.149615 2.782767 4.229048 8 H 1.089658 2.133861 3.467511 3.956217 3.392161 9 H 2.130564 1.090034 2.187354 3.494443 3.921444 10 C 3.679139 2.445304 1.350471 2.487899 3.782908 11 C 4.213982 3.777317 2.483796 1.346768 2.439666 12 H 3.439640 3.921904 3.495654 2.185784 1.090584 13 H 2.183707 3.395231 3.961170 3.467591 2.134545 14 H 4.870816 4.658964 3.483455 2.139070 2.696987 15 S 4.729247 3.847921 2.961496 3.337517 4.389070 16 O 5.034993 4.355727 3.209881 2.937443 3.964305 17 O 4.457149 3.702885 3.358074 3.959620 4.694731 18 H 4.041203 2.697999 2.138391 3.484841 4.661346 19 H 4.922783 4.225401 2.778508 2.150367 3.454808 6 7 8 9 10 6 C 0.000000 7 H 4.927919 0.000000 8 H 2.183269 5.562218 0.000000 9 H 3.442265 3.717954 2.491568 0.000000 10 C 4.223936 1.081139 4.576716 2.642270 0.000000 11 C 3.674212 2.711219 5.301556 4.656011 2.939652 12 H 2.130959 4.933159 4.305429 5.011737 4.659153 13 H 1.088352 6.011014 2.458968 4.305998 5.310069 14 H 4.039820 3.736457 5.930654 5.609723 4.019834 15 S 4.964830 2.711255 5.589030 4.151532 2.626701 16 O 4.865280 2.896352 6.014474 4.936371 3.121446 17 O 4.912125 3.727664 5.107552 3.829071 3.268221 18 H 4.876862 1.801861 4.760482 2.434259 1.080777 19 H 4.605825 2.098672 6.007001 4.931047 2.704218 11 12 13 14 15 11 C 0.000000 12 H 2.634327 0.000000 13 H 4.571789 2.494728 0.000000 14 H 1.081562 2.429868 4.759616 0.000000 15 S 3.405784 5.007711 5.918184 4.164698 0.000000 16 O 2.535819 4.307631 5.768301 3.042676 1.418261 17 O 4.405728 5.418367 5.762548 5.154359 1.412989 18 H 4.020224 5.610731 5.935018 5.099978 3.064765 19 H 1.082170 3.716445 5.564510 1.800577 3.187199 16 17 18 19 16 O 0.000000 17 O 2.615912 0.000000 18 H 3.897928 3.414604 0.000000 19 H 2.351672 4.409358 3.730302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5569626 0.7627805 0.6571763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2334280446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101439698432E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.33D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-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 -0.000130106 -0.000167141 -0.000324748 2 6 0.000040483 0.000073876 -0.000022724 3 6 0.000493594 0.000306574 0.000381895 4 6 0.000746360 0.000296294 0.000448676 5 6 0.000722018 0.000086515 0.000368567 6 6 0.000213521 -0.000139820 -0.000086246 7 1 0.000071315 0.000057639 0.000053637 8 1 -0.000048756 -0.000024101 -0.000058077 9 1 -0.000015396 0.000008947 -0.000010840 10 6 0.000869148 0.000589896 0.000963214 11 6 0.001171631 0.000545421 0.000812279 12 1 0.000088859 0.000005828 0.000052591 13 1 0.000006626 -0.000026688 -0.000021027 14 1 0.000146386 0.000039600 0.000133157 15 16 -0.001795051 -0.000853646 -0.001846191 16 8 -0.002394171 -0.000373753 -0.000572179 17 8 -0.000345887 -0.000535574 -0.000416761 18 1 0.000077896 0.000063607 0.000111392 19 1 0.000081530 0.000046525 0.000033383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394171 RMS 0.000604482 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005753129 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.18968 # 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 2.547571 -1.181111 -0.236533 2 6 0 1.477505 -1.393195 0.555099 3 6 0 0.569183 -0.304147 0.946720 4 6 0 0.868493 1.050213 0.419304 5 6 0 2.041607 1.190846 -0.456352 6 6 0 2.836045 0.146458 -0.762398 7 1 0 -1.145166 0.200512 2.140062 8 1 0 3.225123 -1.987684 -0.515224 9 1 0 1.243975 -2.384902 0.942636 10 6 0 -0.501779 -0.563404 1.726415 11 6 0 0.092474 2.119102 0.679907 12 1 0 2.236558 2.189434 -0.849003 13 1 0 3.705234 0.252173 -1.408846 14 1 0 0.271995 3.097768 0.256142 15 16 0 -2.102079 -0.298420 -0.367263 16 8 0 -1.947775 1.103465 -0.506231 17 8 0 -1.806356 -1.425984 -1.164697 18 1 0 -0.733245 -1.552981 2.093865 19 1 0 -0.785571 2.093358 1.311848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466409 1.471204 0.000000 4 C 2.868490 2.521821 1.483929 0.000000 5 C 2.435262 2.831697 2.524212 1.470628 0.000000 6 C 1.456775 2.439664 2.874507 2.466669 1.347420 7 H 4.603628 3.454043 2.148892 2.781695 4.228197 8 H 1.089635 2.133817 3.467794 3.956749 3.392230 9 H 2.130472 1.090048 2.187442 3.494979 3.921652 10 C 3.678758 2.445015 1.349851 2.487960 3.782945 11 C 4.214116 3.777581 2.484064 1.346344 2.439644 12 H 3.439829 3.922103 3.496099 2.185870 1.090578 13 H 2.183760 3.395157 3.961439 3.467868 2.134481 14 H 4.871323 4.659547 3.483998 2.138905 2.697319 15 S 4.734498 3.855218 2.976948 3.355860 4.404087 16 O 5.049769 4.369471 3.229166 2.964931 3.990651 17 O 4.458489 3.707090 3.370428 3.974346 4.707055 18 H 4.041385 2.698286 2.138188 3.485160 4.661759 19 H 4.922343 4.224953 2.777895 2.149584 3.454561 6 7 8 9 10 6 C 0.000000 7 H 4.927194 0.000000 8 H 2.183355 5.562209 0.000000 9 H 3.442326 3.718358 2.491602 0.000000 10 C 4.223643 1.081026 4.576387 2.641936 0.000000 11 C 3.674065 2.710128 5.301652 4.656290 2.940094 12 H 2.130877 4.932178 4.305460 5.011960 4.659333 13 H 1.088375 6.010308 2.458867 4.305976 5.309801 14 H 4.040051 3.735184 5.931087 5.610320 4.020523 15 S 4.973843 2.729706 5.590580 4.155156 2.648521 16 O 4.885327 2.909016 6.026123 4.945219 3.139118 17 O 4.917957 3.742205 5.104224 3.829477 3.287019 18 H 4.877106 1.801818 4.760776 2.434507 1.080675 19 H 4.605325 2.097168 6.006559 4.930536 2.703846 11 12 13 14 15 11 C 0.000000 12 H 2.634314 0.000000 13 H 4.571691 2.494678 0.000000 14 H 1.081477 2.430211 4.759909 0.000000 15 S 3.428854 5.024466 5.925617 4.190340 0.000000 16 O 2.569253 4.336527 5.787567 3.079908 1.417181 17 O 4.424450 5.432869 5.766580 5.177128 1.412358 18 H 4.020607 5.611227 5.935290 5.100706 3.082983 19 H 1.082116 3.716419 5.564124 1.800500 3.205184 16 17 18 19 16 O 0.000000 17 O 2.617573 0.000000 18 H 3.910536 3.433064 0.000000 19 H 2.374030 4.422787 3.729621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5502253 0.7583999 0.6540688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8347362552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104331087235E-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=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.09D-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 -0.000126831 -0.000153513 -0.000303373 2 6 0.000027217 0.000074252 -0.000030591 3 6 0.000459623 0.000291710 0.000342863 4 6 0.000704515 0.000275617 0.000410916 5 6 0.000699256 0.000080685 0.000360742 6 6 0.000216783 -0.000126252 -0.000058172 7 1 0.000065942 0.000055292 0.000049964 8 1 -0.000047745 -0.000021347 -0.000054075 9 1 -0.000016333 0.000009291 -0.000011526 10 6 0.000764158 0.000553354 0.000823441 11 6 0.001056398 0.000489663 0.000691188 12 1 0.000086518 0.000004468 0.000052669 13 1 0.000008999 -0.000024369 -0.000015894 14 1 0.000128865 0.000035002 0.000110386 15 16 -0.001656133 -0.000818337 -0.001593525 16 8 -0.002197596 -0.000367785 -0.000486728 17 8 -0.000314953 -0.000460066 -0.000413334 18 1 0.000065672 0.000058336 0.000093502 19 1 0.000075643 0.000043998 0.000031548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197596 RMS 0.000547803 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005581414 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.45550 # 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 2.546071 -1.182949 -0.239958 2 6 0 1.477823 -1.392422 0.554625 3 6 0 0.574161 -0.300817 0.950707 4 6 0 0.876397 1.053663 0.423988 5 6 0 2.049715 1.191914 -0.452152 6 6 0 2.838771 0.144982 -0.763002 7 1 0 -1.137006 0.208280 2.145521 8 1 0 3.219348 -1.991580 -0.522928 9 1 0 1.241655 -2.383985 0.940965 10 6 0 -0.493071 -0.557028 1.735570 11 6 0 0.104640 2.124444 0.687590 12 1 0 2.248553 2.190897 -0.841817 13 1 0 3.707081 0.248751 -1.410982 14 1 0 0.289386 3.104492 0.269502 15 16 0 -2.109174 -0.302048 -0.373839 16 8 0 -1.966539 1.100351 -0.510213 17 8 0 -1.809036 -1.429791 -1.168356 18 1 0 -0.725145 -1.545354 2.105721 19 1 0 -0.776417 2.098445 1.315239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347737 0.000000 3 C 2.466631 1.471424 0.000000 4 C 2.868983 2.522322 1.484384 0.000000 5 C 2.435440 2.831864 2.524583 1.470853 0.000000 6 C 1.456931 2.439658 2.874717 2.466892 1.347332 7 H 4.603377 3.454059 2.148220 2.780673 4.227366 8 H 1.089614 2.133780 3.468039 3.957217 3.392297 9 H 2.130392 1.090060 2.187517 3.495440 3.921835 10 C 3.678433 2.444778 1.349310 2.487975 3.782947 11 C 4.214235 3.777785 2.484265 1.345983 2.439660 12 H 3.439998 3.922277 3.496480 2.185950 1.090571 13 H 2.183805 3.395092 3.961665 3.468107 2.134426 14 H 4.871789 4.660035 3.484433 2.138773 2.697684 15 S 4.739748 3.862319 2.992442 3.374628 4.419775 16 O 5.064596 4.383084 3.248494 2.992857 4.017716 17 O 4.459799 3.711267 3.382992 3.989317 4.719771 18 H 4.041584 2.698584 2.138019 3.485406 4.662102 19 H 4.921901 4.224486 2.777301 2.148882 3.454344 6 7 8 9 10 6 C 0.000000 7 H 4.926491 0.000000 8 H 2.183431 5.562177 0.000000 9 H 3.442377 3.718712 2.491632 0.000000 10 C 4.223370 1.080929 4.576112 2.641674 0.000000 11 C 3.673957 2.709047 5.301737 4.656494 2.940377 12 H 2.130807 4.931224 4.305491 5.012156 4.659455 13 H 1.088397 6.009620 2.458781 4.305958 5.309553 14 H 4.040313 3.733911 5.931490 5.610799 4.020986 15 S 4.983317 2.748221 5.591949 4.158272 2.669533 16 O 4.905878 2.921787 6.037683 4.953687 3.156193 17 O 4.924057 3.757217 5.100669 3.829678 3.305490 18 H 4.877326 1.801789 4.761086 2.434802 1.080582 19 H 4.604855 2.095738 6.006105 4.929997 2.703424 11 12 13 14 15 11 C 0.000000 12 H 2.634362 0.000000 13 H 4.571631 2.494632 0.000000 14 H 1.081399 2.430642 4.760245 0.000000 15 S 3.451879 5.042179 5.933622 4.215625 0.000000 16 O 2.602553 4.366492 5.807458 3.116686 1.416215 17 O 4.442891 5.447939 5.770955 5.199090 1.411788 18 H 4.020828 5.611634 5.935541 5.101181 3.099929 19 H 1.082073 3.716434 5.563758 1.800454 3.223599 16 17 18 19 16 O 0.000000 17 O 2.619079 0.000000 18 H 3.922234 3.450761 0.000000 19 H 2.396843 4.436552 3.728909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5438458 0.7540062 0.6508952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4401311057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.106950635160E-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=8.85D-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 -0.000119897 -0.000139202 -0.000278764 2 6 0.000012975 0.000073018 -0.000040573 3 6 0.000422725 0.000275091 0.000302083 4 6 0.000659964 0.000255634 0.000371603 5 6 0.000672160 0.000074201 0.000348073 6 6 0.000220087 -0.000113194 -0.000030579 7 1 0.000060734 0.000052452 0.000046097 8 1 -0.000045907 -0.000018501 -0.000049478 9 1 -0.000017374 0.000009504 -0.000012633 10 6 0.000670349 0.000515542 0.000700711 11 6 0.000954291 0.000442165 0.000585239 12 1 0.000083402 0.000002892 0.000051773 13 1 0.000011345 -0.000022170 -0.000010934 14 1 0.000114155 0.000031095 0.000091507 15 16 -0.001523661 -0.000780645 -0.001364716 16 8 -0.002014622 -0.000360987 -0.000410358 17 8 -0.000285871 -0.000391822 -0.000405928 18 1 0.000055086 0.000053253 0.000077990 19 1 0.000070060 0.000041677 0.000028888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014622 RMS 0.000495873 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005560976 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.72132 # 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 2.544531 -1.184786 -0.243409 2 6 0 1.477974 -1.391590 0.553972 3 6 0 0.579194 -0.297343 0.954553 4 6 0 0.884558 1.057176 0.428638 5 6 0 2.058265 1.193021 -0.447688 6 6 0 2.841838 0.143501 -0.763320 7 1 0 -1.128645 0.216295 2.151062 8 1 0 3.213365 -1.995549 -0.530711 9 1 0 1.238930 -2.383013 0.938930 10 6 0 -0.484660 -0.550484 1.744169 11 6 0 0.116777 2.129800 0.694764 12 1 0 2.261281 2.192408 -0.834130 13 1 0 3.709454 0.245314 -1.412573 14 1 0 0.306463 3.110987 0.281775 15 16 0 -2.116375 -0.305888 -0.380036 16 8 0 -1.985524 1.097031 -0.513903 17 8 0 -1.811720 -1.433363 -1.172302 18 1 0 -0.717642 -1.537635 2.116626 19 1 0 -0.766963 2.103834 1.318572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347638 0.000000 3 C 2.466823 1.471613 0.000000 4 C 2.869417 2.522757 1.484774 0.000000 5 C 2.435601 2.832008 2.524899 1.471050 0.000000 6 C 1.457068 2.439649 2.874889 2.467085 1.347257 7 H 4.603124 3.454049 2.147598 2.779714 4.226570 8 H 1.089595 2.133749 3.468251 3.957628 3.392362 9 H 2.130321 1.090071 2.187582 3.495837 3.921994 10 C 3.678153 2.444578 1.348837 2.487961 3.782924 11 C 4.214338 3.777945 2.484421 1.345673 2.439698 12 H 3.440149 3.922427 3.496807 2.186024 1.090563 13 H 2.183845 3.395034 3.961855 3.468316 2.134380 14 H 4.872210 4.660442 3.484785 2.138668 2.698058 15 S 4.745016 3.869169 3.007872 3.393744 4.436093 16 O 5.079494 4.396522 3.267785 3.021149 4.045470 17 O 4.461116 3.715354 3.395662 4.004461 4.732836 18 H 4.041787 2.698879 2.137878 3.485598 4.662386 19 H 4.921463 4.224019 2.776743 2.148254 3.454152 6 7 8 9 10 6 C 0.000000 7 H 4.925816 0.000000 8 H 2.183501 5.562123 0.000000 9 H 3.442418 3.719017 2.491659 0.000000 10 C 4.223116 1.080846 4.575880 2.641466 0.000000 11 C 3.673874 2.708022 5.301806 4.656644 2.940561 12 H 2.130746 4.930313 4.305521 5.012327 4.659536 13 H 1.088418 6.008956 2.458709 4.305945 5.309323 14 H 4.040584 3.732695 5.931856 5.611184 4.021298 15 S 4.993269 2.766721 5.593191 4.160793 2.689716 16 O 4.926951 2.934617 6.049196 4.961707 3.172662 17 O 4.930454 3.772626 5.096977 3.829570 3.323607 18 H 4.877521 1.801771 4.761396 2.435120 1.080496 19 H 4.604413 2.094435 6.005647 4.929456 2.703004 11 12 13 14 15 11 C 0.000000 12 H 2.634451 0.000000 13 H 4.571596 2.494590 0.000000 14 H 1.081327 2.431119 4.760593 0.000000 15 S 3.474873 5.060786 5.942243 4.240657 0.000000 16 O 2.635747 4.397470 5.828019 3.153146 1.415352 17 O 4.461072 5.463507 5.775730 5.220359 1.411276 18 H 4.020949 5.611966 5.935768 5.101485 3.115603 19 H 1.082038 3.716480 5.563413 1.800430 3.242366 16 17 18 19 16 O 0.000000 17 O 2.620417 0.000000 18 H 3.933023 3.467698 0.000000 19 H 2.420022 4.450587 3.728219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378400 0.7496083 0.6476581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0501575378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.109323287529E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.61D-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 -0.000110181 -0.000124754 -0.000252565 2 6 -0.000001459 0.000070646 -0.000051612 3 6 0.000384726 0.000257567 0.000261270 4 6 0.000614439 0.000236511 0.000332205 5 6 0.000642022 0.000067470 0.000331992 6 6 0.000223307 -0.000101094 -0.000004306 7 1 0.000055823 0.000049348 0.000042170 8 1 -0.000043428 -0.000015709 -0.000044605 9 1 -0.000018439 0.000009667 -0.000014022 10 6 0.000587396 0.000478246 0.000593869 11 6 0.000863854 0.000401054 0.000493691 12 1 0.000079711 0.000001227 0.000050155 13 1 0.000013599 -0.000020142 -0.000006252 14 1 0.000101752 0.000027695 0.000076021 15 16 -0.001398795 -0.000741063 -0.001161820 16 8 -0.001845985 -0.000353130 -0.000342011 17 8 -0.000259187 -0.000331543 -0.000394717 18 1 0.000046027 0.000048544 0.000064709 19 1 0.000064818 0.000039459 0.000025829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845985 RMS 0.000448806 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005671380 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.98714 # 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 2.542989 -1.186610 -0.246835 2 6 0 1.477929 -1.390706 0.553094 3 6 0 0.584232 -0.293745 0.958196 4 6 0 0.892932 1.060744 0.433204 5 6 0 2.067232 1.194154 -0.442997 6 6 0 2.845277 0.142026 -0.763310 7 1 0 -1.120121 0.224535 2.156645 8 1 0 3.207257 -1.999555 -0.538463 9 1 0 1.235747 -2.382003 0.936445 10 6 0 -0.476547 -0.543792 1.752214 11 6 0 0.128906 2.135188 0.701440 12 1 0 2.274684 2.193938 -0.826019 13 1 0 3.712414 0.241877 -1.413540 14 1 0 0.323324 3.117305 0.293062 15 16 0 -2.123667 -0.309927 -0.385844 16 8 0 -2.004720 1.093504 -0.517279 17 8 0 -1.814407 -1.436695 -1.176515 18 1 0 -0.710720 -1.529842 2.126607 19 1 0 -0.757248 2.109521 1.321778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466990 1.471776 0.000000 4 C 2.869799 2.523134 1.485111 0.000000 5 C 2.435747 2.832133 2.525168 1.471226 0.000000 6 C 1.457188 2.439637 2.875031 2.467253 1.347193 7 H 4.602871 3.454018 2.147024 2.778826 4.225815 8 H 1.089577 2.133722 3.468434 3.957988 3.392425 9 H 2.130258 1.090082 2.187639 3.496181 3.922133 10 C 3.677909 2.444408 1.348421 2.487930 3.782885 11 C 4.214424 3.778068 2.484544 1.345406 2.439752 12 H 3.440283 3.922555 3.497087 2.186094 1.090555 13 H 2.183880 3.394982 3.962013 3.468499 2.134340 14 H 4.872586 4.660783 3.485074 2.138583 2.698427 15 S 4.750324 3.875716 3.023147 3.413128 4.452994 16 O 5.094479 4.409744 3.286968 3.049734 4.073873 17 O 4.462482 3.719292 3.408341 4.019711 4.746212 18 H 4.041987 2.699164 2.137761 3.485750 4.662621 19 H 4.921036 4.223563 2.776229 2.147694 3.453985 6 7 8 9 10 6 C 0.000000 7 H 4.925172 0.000000 8 H 2.183564 5.562048 0.000000 9 H 3.442452 3.719279 2.491681 0.000000 10 C 4.222881 1.080776 4.575681 2.641296 0.000000 11 C 3.673807 2.707080 5.301858 4.656751 2.940685 12 H 2.130693 4.929455 4.305550 5.012474 4.659583 13 H 1.088437 6.008320 2.458650 4.305933 5.309112 14 H 4.040849 3.731567 5.932180 5.611492 4.021511 15 S 5.003713 2.785139 5.594362 4.162644 2.709056 16 O 4.948566 2.947455 6.060706 4.969214 3.188518 17 O 4.937180 3.788360 5.093233 3.829053 3.341346 18 H 4.877692 1.801763 4.761699 2.435445 1.080418 19 H 4.604000 2.093288 6.005189 4.928924 2.702617 11 12 13 14 15 11 C 0.000000 12 H 2.634568 0.000000 13 H 4.571575 2.494552 0.000000 14 H 1.081261 2.431616 4.760936 0.000000 15 S 3.497836 5.080214 5.951511 4.265513 0.000000 16 O 2.668846 4.429398 5.849288 3.189391 1.414582 17 O 4.479009 5.479507 5.780963 5.241037 1.410818 18 H 4.021009 5.612234 5.935970 5.101678 3.130020 19 H 1.082010 3.716553 5.563087 1.800422 3.261411 16 17 18 19 16 O 0.000000 17 O 2.621587 0.000000 18 H 3.942907 3.483880 0.000000 19 H 2.443483 4.464829 3.727584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5322227 0.7452139 0.6443608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6653631256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111473293899E-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=8.37D-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 -0.000098639 -0.000110617 -0.000226189 2 6 -0.000015304 0.000067557 -0.000062704 3 6 0.000347136 0.000239784 0.000221890 4 6 0.000569293 0.000218369 0.000293974 5 6 0.000610028 0.000060840 0.000313888 6 6 0.000226139 -0.000090239 0.000019923 7 1 0.000051271 0.000046122 0.000038270 8 1 -0.000040507 -0.000013071 -0.000039732 9 1 -0.000019414 0.000009855 -0.000015530 10 6 0.000514507 0.000442456 0.000501361 11 6 0.000783444 0.000364864 0.000415111 12 1 0.000075643 -0.000000419 0.000048059 13 1 0.000015673 -0.000018315 -0.000001943 14 1 0.000091189 0.000024673 0.000063373 15 16 -0.001282168 -0.000700125 -0.000984868 16 8 -0.001691390 -0.000344192 -0.000280826 17 8 -0.000235147 -0.000279103 -0.000380102 18 1 0.000038338 0.000044284 0.000053430 19 1 0.000059909 0.000037277 0.000022614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691390 RMS 0.000406439 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005890993 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.25296 # 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 2.541480 -1.188408 -0.250193 2 6 0 1.477667 -1.389780 0.551954 3 6 0 0.589229 -0.290042 0.961583 4 6 0 0.901478 1.064358 0.437639 5 6 0 2.076589 1.195302 -0.438110 6 6 0 2.849112 0.140563 -0.762938 7 1 0 -1.111465 0.232976 2.162225 8 1 0 3.201101 -2.003566 -0.546094 9 1 0 1.232063 -2.380965 0.933443 10 6 0 -0.468731 -0.536973 1.759705 11 6 0 0.141034 2.140614 0.707626 12 1 0 2.288704 2.195463 -0.817553 13 1 0 3.716011 0.238453 -1.413814 14 1 0 0.340038 3.123488 0.303458 15 16 0 -2.131033 -0.314153 -0.391261 16 8 0 -2.024113 1.089775 -0.520312 17 8 0 -1.817096 -1.439792 -1.180970 18 1 0 -0.704359 -1.521990 2.135694 19 1 0 -0.747316 2.115490 1.324797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467133 1.471918 0.000000 4 C 2.870134 2.523461 1.485401 0.000000 5 C 2.435880 2.832241 2.525397 1.471383 0.000000 6 C 1.457295 2.439622 2.875146 2.467399 1.347137 7 H 4.602619 3.453970 2.146497 2.778009 4.225104 8 H 1.089560 2.133699 3.468592 3.958302 3.392484 9 H 2.130202 1.090093 2.187690 3.496478 3.922253 10 C 3.677693 2.444260 1.348055 2.487889 3.782833 11 C 4.214492 3.778161 2.484645 1.345175 2.439816 12 H 3.440403 3.922665 3.497324 2.186161 1.090546 13 H 2.183911 3.394933 3.962144 3.468659 2.134306 14 H 4.872917 4.661066 3.485314 2.138512 2.698783 15 S 4.755691 3.881925 3.038189 3.432709 4.470429 16 O 5.109571 4.422715 3.305974 3.078539 4.102883 17 O 4.463935 3.723034 3.420943 4.035010 4.759868 18 H 4.042179 2.699435 2.137663 3.485872 4.662813 19 H 4.920621 4.223121 2.775763 2.147196 3.453842 6 7 8 9 10 6 C 0.000000 7 H 4.924560 0.000000 8 H 2.183623 5.561955 0.000000 9 H 3.442479 3.719505 2.491701 0.000000 10 C 4.222661 1.080718 4.575508 2.641158 0.000000 11 C 3.673751 2.706232 5.301892 4.656824 2.940774 12 H 2.130646 4.928649 4.305578 5.012601 4.659605 13 H 1.088456 6.007712 2.458601 4.305922 5.308914 14 H 4.041100 3.730541 5.932462 5.611737 4.021658 15 S 5.014654 2.803419 5.595512 4.163768 2.727554 16 O 4.970733 2.960243 6.072256 4.976155 3.203748 17 O 4.944266 3.804342 5.089520 3.828043 3.358681 18 H 4.877839 1.801761 4.761988 2.435770 1.080346 19 H 4.603615 2.092307 6.004736 4.928408 2.702280 11 12 13 14 15 11 C 0.000000 12 H 2.634705 0.000000 13 H 4.571563 2.494518 0.000000 14 H 1.081201 2.432118 4.761265 0.000000 15 S 3.520755 5.100390 5.961452 4.290245 0.000000 16 O 2.701843 4.462207 5.871296 3.225492 1.413895 17 O 4.496706 5.495884 5.786708 5.261204 1.410411 18 H 4.021036 5.612447 5.936147 5.101796 3.143210 19 H 1.081987 3.716649 5.562782 1.800425 3.280655 16 17 18 19 16 O 0.000000 17 O 2.622600 0.000000 18 H 3.951890 3.499314 0.000000 19 H 2.467130 4.479210 3.727018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5270065 0.7408305 0.6410069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2862815996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000516 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113423342829E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.13D-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 -0.000086196 -0.000097134 -0.000200725 2 6 -0.000027855 0.000064108 -0.000073016 3 6 0.000311111 0.000222224 0.000185053 4 6 0.000525536 0.000201251 0.000257864 5 6 0.000577210 0.000054550 0.000295002 6 6 0.000228181 -0.000080735 0.000041531 7 1 0.000047094 0.000042858 0.000034463 8 1 -0.000037334 -0.000010648 -0.000035063 9 1 -0.000020200 0.000010125 -0.000017021 10 6 0.000450678 0.000408612 0.000421537 11 6 0.000711446 0.000332503 0.000347733 12 1 0.000071367 -0.000001978 0.000045708 13 1 0.000017478 -0.000016701 0.000001934 14 1 0.000082073 0.000021942 0.000053028 15 16 -0.001174064 -0.000658330 -0.000832453 16 8 -0.001549902 -0.000334293 -0.000226133 17 8 -0.000213761 -0.000233924 -0.000362714 18 1 0.000031841 0.000040473 0.000043895 19 1 0.000055296 0.000035096 0.000019377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549902 RMS 0.000368438 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006211455 at pt 95 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.51878 # 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 2.540033 -1.190168 -0.253452 2 6 0 1.477176 -1.388817 0.550527 3 6 0 0.594150 -0.286251 0.964674 4 6 0 0.910161 1.068008 0.441907 5 6 0 2.086312 1.196457 -0.433053 6 6 0 2.853362 0.139119 -0.762178 7 1 0 -1.102708 0.241598 2.167760 8 1 0 3.194964 -2.007557 -0.553533 9 1 0 1.227854 -2.379907 0.929873 10 6 0 -0.461210 -0.530044 1.766646 11 6 0 0.153159 2.146078 0.713328 12 1 0 2.303292 2.196965 -0.808785 13 1 0 3.720282 0.235049 -1.413347 14 1 0 0.356651 3.129560 0.313039 15 16 0 -2.138461 -0.318548 -0.396294 16 8 0 -2.043685 1.085851 -0.522976 17 8 0 -1.819790 -1.442659 -1.185636 18 1 0 -0.698541 -1.514089 2.143919 19 1 0 -0.737216 2.121715 1.327570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467257 1.472041 0.000000 4 C 2.870430 2.523746 1.485653 0.000000 5 C 2.436000 2.832334 2.525591 1.471525 0.000000 6 C 1.457389 2.439605 2.875238 2.467526 1.347090 7 H 4.602368 3.453911 2.146013 2.777259 4.224433 8 H 1.089545 2.133679 3.468729 3.958576 3.392540 9 H 2.130153 1.090103 2.187736 3.496735 3.922359 10 C 3.677502 2.444131 1.347731 2.487843 3.782770 11 C 4.214543 3.778228 2.484728 1.344975 2.439887 12 H 3.440510 3.922758 3.497525 2.186227 1.090537 13 H 2.183939 3.394888 3.962251 3.468799 2.134277 14 H 4.873204 4.661299 3.485513 2.138452 2.699124 15 S 4.761138 3.887773 3.052939 3.452422 4.488351 16 O 5.124780 4.435408 3.324746 3.107494 4.132456 17 O 4.465509 3.726545 3.433397 4.050305 4.773776 18 H 4.042360 2.699692 2.137582 3.485971 4.662966 19 H 4.920220 4.222696 2.775343 2.146753 3.453724 6 7 8 9 10 6 C 0.000000 7 H 4.923975 0.000000 8 H 2.183677 5.561846 0.000000 9 H 3.442500 3.719702 2.491718 0.000000 10 C 4.222454 1.080669 4.575356 2.641045 0.000000 11 C 3.673703 2.705480 5.301905 4.656866 2.940843 12 H 2.130605 4.927892 4.305605 5.012709 4.659602 13 H 1.088473 6.007130 2.458561 4.305911 5.308728 14 H 4.041335 3.729617 5.932701 5.611926 4.021763 15 S 5.026095 2.821510 5.596687 4.164133 2.745216 16 O 4.993454 2.972921 6.083876 4.982491 3.218340 17 O 4.951736 3.820496 5.085904 3.826479 3.375585 18 H 4.877962 1.801765 4.762262 2.436093 1.080280 19 H 4.603258 2.091493 6.004288 4.927907 2.701998 11 12 13 14 15 11 C 0.000000 12 H 2.634860 0.000000 13 H 4.571558 2.494488 0.000000 14 H 1.081146 2.432618 4.761577 0.000000 15 S 3.543608 5.121242 5.972080 4.314879 0.000000 16 O 2.734712 4.495827 5.894059 3.261484 1.413282 17 O 4.514158 5.512592 5.793009 5.280919 1.410049 18 H 4.021045 5.612609 5.936297 5.101865 3.155213 19 H 1.081968 3.716768 5.562501 1.800437 3.300011 16 17 18 19 16 O 0.000000 17 O 2.623473 0.000000 18 H 3.959978 3.514005 0.000000 19 H 2.490862 4.493654 3.726525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222013 0.7364641 0.6376011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9134154909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.115194091157E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-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 -0.000073645 -0.000084521 -0.000176933 2 6 -0.000038569 0.000060557 -0.000081961 3 6 0.000277434 0.000205226 0.000151503 4 6 0.000483838 0.000185159 0.000224505 5 6 0.000544400 0.000048740 0.000276287 6 6 0.000229089 -0.000072565 0.000060205 7 1 0.000043275 0.000039603 0.000030791 8 1 -0.000034081 -0.000008461 -0.000030742 9 1 -0.000020717 0.000010507 -0.000018379 10 6 0.000394868 0.000376817 0.000352815 11 6 0.000646422 0.000303176 0.000289774 12 1 0.000067026 -0.000003412 0.000043291 13 1 0.000018937 -0.000015303 0.000005335 14 1 0.000074081 0.000019446 0.000044507 15 16 -0.001074504 -0.000616177 -0.000702317 16 8 -0.001420256 -0.000323590 -0.000177396 17 8 -0.000194898 -0.000195179 -0.000343288 18 1 0.000026367 0.000037073 0.000035847 19 1 0.000050931 0.000032902 0.000016155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420256 RMS 0.000334388 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006624507 at pt 95 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.78459 # 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 2.538674 -1.191885 -0.256589 2 6 0 1.476453 -1.387820 0.548797 3 6 0 0.598971 -0.282387 0.967440 4 6 0 0.918950 1.071684 0.445982 5 6 0 2.096380 1.197610 -0.427839 6 6 0 2.858038 0.137699 -0.761013 7 1 0 -1.093882 0.250378 2.173209 8 1 0 3.188900 -2.011506 -0.560732 9 1 0 1.223115 -2.378832 0.925708 10 6 0 -0.453980 -0.523023 1.773043 11 6 0 0.165268 2.151573 0.718543 12 1 0 2.318402 2.198431 -0.799745 13 1 0 3.725249 0.231673 -1.412107 14 1 0 0.373185 3.135537 0.321865 15 16 0 -2.145940 -0.323093 -0.400955 16 8 0 -2.063410 1.081742 -0.525242 17 8 0 -1.822493 -1.445305 -1.190482 18 1 0 -0.693243 -1.506150 2.151313 19 1 0 -0.727008 2.128160 1.330030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467363 1.472148 0.000000 4 C 2.870689 2.523993 1.485871 0.000000 5 C 2.436111 2.832416 2.525754 1.471653 0.000000 6 C 1.457473 2.439587 2.875310 2.467636 1.347049 7 H 4.602120 3.453844 2.145570 2.776572 4.223799 8 H 1.089530 2.133661 3.468846 3.958814 3.392593 9 H 2.130109 1.090113 2.187779 3.496957 3.922451 10 C 3.677330 2.444018 1.347445 2.487794 3.782697 11 C 4.214576 3.778270 2.484796 1.344800 2.439965 12 H 3.440607 3.922836 3.497692 2.186290 1.090528 13 H 2.183964 3.394847 3.962337 3.468923 2.134252 14 H 4.873452 4.661487 3.485679 2.138400 2.699448 15 S 4.766682 3.893252 3.067361 3.472212 4.506721 16 O 5.140111 4.447801 3.343236 3.136535 4.162543 17 O 4.467232 3.729805 3.445649 4.065557 4.787921 18 H 4.042530 2.699934 2.137515 3.486051 4.663083 19 H 4.919832 4.222285 2.774966 2.146361 3.453629 6 7 8 9 10 6 C 0.000000 7 H 4.923417 0.000000 8 H 2.183727 5.561725 0.000000 9 H 3.442517 3.719877 2.491734 0.000000 10 C 4.222257 1.080629 4.575222 2.640956 0.000000 11 C 3.673661 2.704820 5.301898 4.656879 2.940902 12 H 2.130569 4.927175 4.305632 5.012801 4.659577 13 H 1.088490 6.006569 2.458528 4.305901 5.308550 14 H 4.041554 3.728794 5.932898 5.612065 4.021838 15 S 5.038032 2.839369 5.597927 4.163728 2.762059 16 O 5.016718 2.985430 6.095589 4.988194 3.232283 17 O 4.959608 3.836748 5.082443 3.824325 3.392037 18 H 4.878061 1.801772 4.762521 2.436414 1.080219 19 H 4.602929 2.090840 6.003846 4.927417 2.701774 11 12 13 14 15 11 C 0.000000 12 H 2.635030 0.000000 13 H 4.571559 2.494463 0.000000 14 H 1.081096 2.433115 4.761872 0.000000 15 S 3.566361 5.142711 5.983399 4.339422 0.000000 16 O 2.767408 4.530191 5.917578 3.297372 1.412735 17 O 4.531346 5.529602 5.799898 5.300217 1.409728 18 H 4.021046 5.612725 5.936419 5.101903 3.166074 19 H 1.081953 3.716908 5.562246 1.800453 3.319386 16 17 18 19 16 O 0.000000 17 O 2.624224 0.000000 18 H 3.967177 3.527961 0.000000 19 H 2.514557 4.508073 3.726105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178146 0.7321200 0.6341481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5472203939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000524 0.000275 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116803970137E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061565 -0.000072880 -0.000155251 2 6 -0.000047138 0.000057085 -0.000089208 3 6 0.000246578 0.000188972 0.000121614 4 6 0.000444580 0.000170052 0.000194207 5 6 0.000512219 0.000043466 0.000258423 6 6 0.000228622 -0.000065614 0.000075847 7 1 0.000039783 0.000036396 0.000027297 8 1 -0.000030882 -0.000006505 -0.000026841 9 1 -0.000020917 0.000011012 -0.000019537 10 6 0.000346085 0.000347006 0.000293753 11 6 0.000587136 0.000276307 0.000239564 12 1 0.000062725 -0.000004721 0.000040947 13 1 0.000020004 -0.000014101 0.000008260 14 1 0.000066968 0.000017147 0.000037422 15 16 -0.000983307 -0.000574144 -0.000591826 16 8 -0.001301091 -0.000312245 -0.000134141 17 8 -0.000178339 -0.000161959 -0.000322552 18 1 0.000021765 0.000034035 0.000029061 19 1 0.000046773 0.000030692 0.000012962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301091 RMS 0.000303844 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143746 at pt 95 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.05041 # 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 2.537423 -1.193551 -0.259591 2 6 0 1.475506 -1.386792 0.546757 3 6 0 0.603676 -0.278466 0.969867 4 6 0 0.927820 1.075376 0.449846 5 6 0 2.106776 1.198758 -0.422475 6 6 0 2.863144 0.136303 -0.759434 7 1 0 -1.085015 0.259291 2.178533 8 1 0 3.182948 -2.015399 -0.567667 9 1 0 1.217856 -2.377737 0.920937 10 6 0 -0.447035 -0.515929 1.778901 11 6 0 0.177338 2.157086 0.723263 12 1 0 2.334006 2.199855 -0.790445 13 1 0 3.730921 0.228327 -1.410079 14 1 0 0.389641 3.141424 0.329976 15 16 0 -2.153463 -0.327769 -0.405261 16 8 0 -2.083262 1.077460 -0.527087 17 8 0 -1.825211 -1.447737 -1.195480 18 1 0 -0.688442 -1.498185 2.157910 19 1 0 -0.716762 2.134787 1.332100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.467453 1.472242 0.000000 4 C 2.870915 2.524207 1.486061 0.000000 5 C 2.436212 2.832487 2.525889 1.471769 0.000000 6 C 1.457549 2.439569 2.875363 2.467731 1.347014 7 H 4.601875 3.453773 2.145165 2.775943 4.223195 8 H 1.089517 2.133647 3.468947 3.959018 3.392644 9 H 2.130071 1.090122 2.187819 3.497147 3.922532 10 C 3.677175 2.443920 1.347189 2.487743 3.782613 11 C 4.214590 3.778288 2.484852 1.344648 2.440049 12 H 3.440696 3.922903 3.497829 2.186351 1.090518 13 H 2.183987 3.394808 3.962404 3.469033 2.134232 14 H 4.873660 4.661634 3.485816 2.138354 2.699756 15 S 4.772338 3.898369 3.081432 3.492038 4.525508 16 O 5.155558 4.459877 3.361404 3.165599 4.193098 17 O 4.469125 3.732806 3.457660 4.080733 4.802291 18 H 4.042687 2.700164 2.137459 3.486116 4.663168 19 H 4.919455 4.221886 2.774627 2.146014 3.453556 6 7 8 9 10 6 C 0.000000 7 H 4.922879 0.000000 8 H 2.183774 5.561595 0.000000 9 H 3.442531 3.720038 2.491750 0.000000 10 C 4.222066 1.080597 4.575103 2.640889 0.000000 11 C 3.673624 2.704250 5.301870 4.656863 2.940956 12 H 2.130539 4.926492 4.305659 5.012880 4.659529 13 H 1.088505 6.006025 2.458503 4.305892 5.308374 14 H 4.041755 3.728064 5.933055 5.612157 4.021895 15 S 5.050461 2.856958 5.599264 4.162567 2.778104 16 O 5.040506 2.997712 6.107404 4.993250 3.245567 17 O 4.967897 3.853024 5.079178 3.821568 3.408017 18 H 4.878136 1.801782 4.762766 2.436736 1.080163 19 H 4.602628 2.090345 6.003407 4.926934 2.701606 11 12 13 14 15 11 C 0.000000 12 H 2.635215 0.000000 13 H 4.571566 2.494442 0.000000 14 H 1.081050 2.433608 4.762150 0.000000 15 S 3.588970 5.164748 5.995405 4.363857 0.000000 16 O 2.799872 4.565236 5.941837 3.333130 1.412245 17 O 4.548244 5.546897 5.807396 5.319115 1.409441 18 H 4.021044 5.612797 5.936511 5.101919 3.175847 19 H 1.081940 3.717071 5.562016 1.800472 3.338670 16 17 18 19 16 O 0.000000 17 O 2.624873 0.000000 18 H 3.973497 3.541188 0.000000 19 H 2.538079 4.522367 3.725755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5138517 0.7278020 0.6306530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1880960293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.118269193082E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-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 -0.000050332 -0.000062237 -0.000135842 2 6 -0.000053466 0.000053776 -0.000094677 3 6 0.000218721 0.000173560 0.000095455 4 6 0.000407922 0.000155869 0.000167020 5 6 0.000481084 0.000038724 0.000241811 6 6 0.000226683 -0.000059721 0.000088566 7 1 0.000036588 0.000033256 0.000023994 8 1 -0.000027826 -0.000004758 -0.000023383 9 1 -0.000020790 0.000011632 -0.000020465 10 6 0.000303457 0.000319054 0.000243113 11 6 0.000532592 0.000251484 0.000195670 12 1 0.000058527 -0.000005921 0.000038765 13 1 0.000020671 -0.000013078 0.000010740 14 1 0.000060536 0.000015018 0.000031452 15 16 -0.000900098 -0.000532680 -0.000498288 16 8 -0.001191120 -0.000300366 -0.000095909 17 8 -0.000163853 -0.000133390 -0.000301169 18 1 0.000017907 0.000031304 0.000023342 19 1 0.000042798 0.000028474 0.000009805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191120 RMS 0.000276375 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786852 at pt 143 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.31623 # 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 2.536295 -1.195164 -0.262453 2 6 0 1.474344 -1.385732 0.544409 3 6 0 0.608255 -0.274498 0.971945 4 6 0 0.936749 1.079076 0.453486 5 6 0 2.117489 1.199897 -0.416957 6 6 0 2.868681 0.134933 -0.757438 7 1 0 -1.076133 0.268309 2.183695 8 1 0 3.177139 -2.019222 -0.574329 9 1 0 1.212099 -2.376619 0.915564 10 6 0 -0.440368 -0.508778 1.784230 11 6 0 0.189338 2.162601 0.727468 12 1 0 2.350080 2.201232 -0.780879 13 1 0 3.737299 0.225014 -1.407257 14 1 0 0.406005 3.147218 0.337391 15 16 0 -2.161027 -0.332556 -0.409229 16 8 0 -2.103206 1.073016 -0.528487 17 8 0 -1.827954 -1.449961 -1.200602 18 1 0 -0.684110 -1.490207 2.163740 19 1 0 -0.706554 2.141549 1.333692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472324 0.000000 4 C 2.871111 2.524392 1.486227 0.000000 5 C 2.436306 2.832550 2.526000 1.471875 0.000000 6 C 1.457617 2.439550 2.875400 2.467813 1.346983 7 H 4.601634 3.453700 2.144794 2.775367 4.222615 8 H 1.089505 2.133634 3.469033 3.959192 3.392691 9 H 2.130037 1.090131 2.187858 3.497308 3.922603 10 C 3.677032 2.443835 1.346961 2.487692 3.782517 11 C 4.214586 3.778283 2.484896 1.344514 2.440139 12 H 3.440777 3.922960 3.497940 2.186411 1.090508 13 H 2.184008 3.394771 3.962452 3.469130 2.134215 14 H 4.873831 4.661742 3.485929 2.138312 2.700051 15 S 4.778124 3.903144 3.095147 3.511866 4.544687 16 O 5.171111 4.471624 3.379218 3.194626 4.224075 17 O 4.471209 3.735554 3.469407 4.095805 4.816884 18 H 4.042830 2.700384 2.137413 3.486169 4.663220 19 H 4.919086 4.221493 2.774323 2.145707 3.453506 6 7 8 9 10 6 C 0.000000 7 H 4.922358 0.000000 8 H 2.183819 5.561459 0.000000 9 H 3.442542 3.720189 2.491766 0.000000 10 C 4.221877 1.080571 4.574997 2.640844 0.000000 11 C 3.673589 2.703767 5.301819 4.656816 2.941010 12 H 2.130513 4.925833 4.305685 5.012947 4.659457 13 H 1.088520 6.005492 2.458484 4.305883 5.308196 14 H 4.041940 3.727424 5.933171 5.612205 4.021940 15 S 5.063374 2.874246 5.600725 4.160679 2.793382 16 O 5.064788 3.009712 6.119321 4.997651 3.258184 17 O 4.976611 3.869258 5.076144 3.818216 3.423513 18 H 4.878185 1.801794 4.762996 2.437064 1.080112 19 H 4.602351 2.090006 6.002969 4.926450 2.701495 11 12 13 14 15 11 C 0.000000 12 H 2.635415 0.000000 13 H 4.571578 2.494426 0.000000 14 H 1.081007 2.434100 4.762414 0.000000 15 S 3.611385 5.187320 6.008094 4.388157 0.000000 16 O 2.832027 4.600905 5.966811 3.368708 1.411807 17 O 4.564813 5.564471 5.815521 5.337607 1.409185 18 H 4.021044 5.612826 5.936570 5.101923 3.184589 19 H 1.081930 3.717255 5.561810 1.800492 3.357747 16 17 18 19 16 O 0.000000 17 O 2.625436 0.000000 18 H 3.978949 3.553701 0.000000 19 H 2.561271 4.536422 3.725472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5103163 0.7235126 0.6271209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8363853089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119603907306E-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040128 -0.000052543 -0.000118681 2 6 -0.000057630 0.000050664 -0.000098464 3 6 0.000193837 0.000158998 0.000072876 4 6 0.000373847 0.000142531 0.000142792 5 6 0.000451227 0.000034481 0.000226635 6 6 0.000223346 -0.000054713 0.000098646 7 1 0.000033663 0.000030207 0.000020915 8 1 -0.000024969 -0.000003193 -0.000020357 9 1 -0.000020351 0.000012342 -0.000021155 10 6 0.000266223 0.000292821 0.000199796 11 6 0.000482010 0.000228402 0.000156916 12 1 0.000054471 -0.000007038 0.000036795 13 1 0.000020949 -0.000012210 0.000012819 14 1 0.000054649 0.000013043 0.000026356 15 16 -0.000824389 -0.000492171 -0.000419152 16 8 -0.001089214 -0.000288044 -0.000062243 17 8 -0.000151214 -0.000108676 -0.000279695 18 1 0.000014687 0.000028834 0.000018530 19 1 0.000038988 0.000026264 0.000006671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089214 RMS 0.000251589 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008569729 at pt 143 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.58205 # 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 2.535302 -1.196720 -0.265178 2 6 0 1.472987 -1.384642 0.541757 3 6 0 0.612707 -0.270497 0.973674 4 6 0 0.945719 1.082774 0.456894 5 6 0 2.128513 1.201026 -0.411274 6 6 0 2.874645 0.133592 -0.755022 7 1 0 -1.067257 0.277405 2.188669 8 1 0 3.171497 -2.022967 -0.580721 9 1 0 1.205875 -2.375474 0.909597 10 6 0 -0.433966 -0.501590 1.789043 11 6 0 0.201228 2.168098 0.731129 12 1 0 2.366612 2.202563 -0.771025 13 1 0 3.744377 0.221737 -1.403640 14 1 0 0.422248 3.152911 0.344112 15 16 0 -2.168633 -0.337435 -0.412877 16 8 0 -2.123206 1.068425 -0.529418 17 8 0 -1.830729 -1.451981 -1.205825 18 1 0 -0.680220 -1.482230 2.168837 19 1 0 -0.696473 2.148400 1.334702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467593 1.472397 0.000000 4 C 2.871280 2.524550 1.486371 0.000000 5 C 2.436392 2.832607 2.526090 1.471972 0.000000 6 C 1.457680 2.439532 2.875421 2.467882 1.346957 7 H 4.601395 3.453629 2.144454 2.774840 4.222052 8 H 1.089493 2.133624 3.469107 3.959338 3.392736 9 H 2.130008 1.090139 2.187895 3.497441 3.922667 10 C 3.676898 2.443762 1.346757 2.487642 3.782406 11 C 4.214561 3.778252 2.484931 1.344396 2.440233 12 H 3.440851 3.923009 3.498025 2.186470 1.090498 13 H 2.184028 3.394736 3.962484 3.469216 2.134201 14 H 4.873964 4.661813 3.486022 2.138273 2.700334 15 S 4.784056 3.907603 3.108513 3.531669 4.564244 16 O 5.186753 4.483029 3.396647 3.223557 4.255426 17 O 4.473501 3.738063 3.480876 4.110752 4.831703 18 H 4.042960 2.700595 2.137374 3.486211 4.663241 19 H 4.918720 4.221102 2.774050 2.145437 3.453476 6 7 8 9 10 6 C 0.000000 7 H 4.921848 0.000000 8 H 2.183861 5.561318 0.000000 9 H 3.442552 3.720338 2.491782 0.000000 10 C 4.221686 1.080551 4.574902 2.640822 0.000000 11 C 3.673557 2.703367 5.301742 4.656738 2.941069 12 H 2.130491 4.925188 4.305712 5.013005 4.659359 13 H 1.088535 6.004965 2.458471 4.305875 5.308011 14 H 4.042108 3.726869 5.933245 5.612209 4.021979 15 S 5.076769 2.891211 5.602336 4.158105 2.807929 16 O 5.089531 3.021380 6.131330 5.001398 3.270128 17 O 4.985761 3.885389 5.073366 3.814290 3.438520 18 H 4.878206 1.801806 4.763212 2.437401 1.080064 19 H 4.602096 2.089824 6.002527 4.925959 2.701441 11 12 13 14 15 11 C 0.000000 12 H 2.635629 0.000000 13 H 4.571593 2.494416 0.000000 14 H 1.080968 2.434593 4.762664 0.000000 15 S 3.633550 5.210404 6.021459 4.412280 0.000000 16 O 2.863783 4.637145 5.992468 3.404038 1.411413 17 O 4.581005 5.582331 5.824283 5.355674 1.408955 18 H 4.021050 5.612813 5.936594 5.101920 3.192362 19 H 1.081922 3.717460 5.561627 1.800513 3.376487 16 17 18 19 16 O 0.000000 17 O 2.625931 0.000000 18 H 3.983544 3.565519 0.000000 19 H 2.583962 4.550116 3.725254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5072120 0.7192536 0.6235567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4923832351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.120820441905E-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=1.81D-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 -0.000030972 -0.000043725 -0.000103606 2 6 -0.000059843 0.000047726 -0.000100789 3 6 0.000171766 0.000145273 0.000053595 4 6 0.000342247 0.000129981 0.000121245 5 6 0.000422736 0.000030689 0.000212926 6 6 0.000218779 -0.000050426 0.000106456 7 1 0.000030981 0.000027270 0.000018078 8 1 -0.000022331 -0.000001781 -0.000017729 9 1 -0.000019637 0.000013118 -0.000021634 10 6 0.000233742 0.000268174 0.000162855 11 6 0.000434796 0.000206823 0.000122341 12 1 0.000050563 -0.000008107 0.000035059 13 1 0.000020882 -0.000011474 0.000014560 14 1 0.000049204 0.000011212 0.000021950 15 16 -0.000755586 -0.000452958 -0.000352147 16 8 -0.000994471 -0.000275334 -0.000032683 17 8 -0.000140225 -0.000087126 -0.000258538 18 1 0.000012014 0.000026590 0.000014493 19 1 0.000035356 0.000024075 0.000003570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994471 RMS 0.000229144 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518721 at pt 143 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.84787 # 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 2.534457 -1.198216 -0.267766 2 6 0 1.471453 -1.383520 0.538805 3 6 0 0.617032 -0.266473 0.975057 4 6 0 0.954713 1.086460 0.460065 5 6 0 2.139843 1.202145 -0.405410 6 6 0 2.881037 0.132280 -0.752183 7 1 0 -1.058402 0.286549 2.193430 8 1 0 3.166039 -2.026624 -0.586855 9 1 0 1.199217 -2.374296 0.903046 10 6 0 -0.427815 -0.494384 1.793354 11 6 0 0.212964 2.173554 0.734207 12 1 0 2.383598 2.203849 -0.760848 13 1 0 3.752154 0.218498 -1.399222 14 1 0 0.438328 3.158492 0.350122 15 16 0 -2.176284 -0.342388 -0.416221 16 8 0 -2.143222 1.063699 -0.529856 17 8 0 -1.833550 -1.453796 -1.211130 18 1 0 -0.676736 -1.474266 2.173236 19 1 0 -0.686612 2.155288 1.335017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871424 2.524682 1.486497 0.000000 5 C 2.436473 2.832658 2.526160 1.472061 0.000000 6 C 1.457737 2.439514 2.875428 2.467941 1.346934 7 H 4.601158 3.453561 2.144142 2.774355 4.221500 8 H 1.089483 2.133616 3.469169 3.959456 3.392778 9 H 2.129983 1.090147 2.187931 3.497549 3.922724 10 C 3.676772 2.443701 1.346573 2.487592 3.782280 11 C 4.214513 3.778194 2.484958 1.344292 2.440333 12 H 3.440921 3.923051 3.498088 2.186527 1.090488 13 H 2.184046 3.394703 3.962498 3.469291 2.134190 14 H 4.874058 4.661847 3.486096 2.138237 2.700607 15 S 4.790153 3.911779 3.121543 3.551426 4.584174 16 O 5.202464 4.494084 3.413667 3.252332 4.287109 17 O 4.476019 3.740355 3.492062 4.125554 4.846757 18 H 4.043075 2.700799 2.137342 3.486244 4.663230 19 H 4.918352 4.220706 2.773804 2.145200 3.453464 6 7 8 9 10 6 C 0.000000 7 H 4.921344 0.000000 8 H 2.183901 5.561174 0.000000 9 H 3.442561 3.720489 2.491800 0.000000 10 C 4.221490 1.080536 4.574816 2.640824 0.000000 11 C 3.673523 2.703053 5.301637 4.656624 2.941137 12 H 2.130474 4.924547 4.305739 5.013055 4.659234 13 H 1.088548 6.004434 2.458464 4.305869 5.307814 14 H 4.042260 3.726398 5.933275 5.612167 4.022018 15 S 5.090646 2.907835 5.604122 4.154892 2.821784 16 O 5.114700 3.032669 6.143419 5.004490 3.281394 17 O 4.995358 3.901369 5.070872 3.809821 3.453039 18 H 4.878199 1.801818 4.763415 2.437753 1.080019 19 H 4.601857 2.089806 6.002074 4.925453 2.701446 11 12 13 14 15 11 C 0.000000 12 H 2.635860 0.000000 13 H 4.571611 2.494411 0.000000 14 H 1.080931 2.435092 4.762899 0.000000 15 S 3.655401 5.233987 6.035500 4.436174 0.000000 16 O 2.895038 4.673906 6.018772 3.439028 1.411059 17 O 4.596762 5.600488 5.833698 5.373279 1.408749 18 H 4.021065 5.612756 5.936580 5.101917 3.199232 19 H 1.081916 3.717687 5.561462 1.800534 3.394752 16 17 18 19 16 O 0.000000 17 O 2.626369 0.000000 18 H 3.987299 3.576670 0.000000 19 H 2.605960 4.563312 3.725101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045430 0.7150255 0.6199652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1563578362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -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) = -0.121929603721E-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 -0.000022798 -0.000035678 -0.000090398 2 6 -0.000060375 0.000044926 -0.000101914 3 6 0.000152251 0.000132316 0.000037219 4 6 0.000312944 0.000118175 0.000102039 5 6 0.000395622 0.000027318 0.000200636 6 6 0.000213232 -0.000046751 0.000112405 7 1 0.000028527 0.000024458 0.000015492 8 1 -0.000019907 -0.000000499 -0.000015455 9 1 -0.000018691 0.000013944 -0.000021938 10 6 0.000205472 0.000245014 0.000131476 11 6 0.000390537 0.000186571 0.000091208 12 1 0.000046802 -0.000009153 0.000033561 13 1 0.000020515 -0.000010853 0.000016034 14 1 0.000044123 0.000009512 0.000018091 15 16 -0.000693088 -0.000415275 -0.000295272 16 8 -0.000906190 -0.000262285 -0.000006777 17 8 -0.000130711 -0.000068196 -0.000238030 18 1 0.000009813 0.000024533 0.000011121 19 1 0.000031921 0.000021924 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906190 RMS 0.000208756 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010658612 at pt 143 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.11369 # 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 2.533771 -1.199651 -0.270224 2 6 0 1.469762 -1.382370 0.535557 3 6 0 0.621234 -0.262441 0.976096 4 6 0 0.963712 1.090123 0.462988 5 6 0 2.151479 1.203252 -0.399344 6 6 0 2.887859 0.131000 -0.748913 7 1 0 -1.049580 0.295712 2.197964 8 1 0 3.160784 -2.030184 -0.592746 9 1 0 1.192163 -2.373084 0.895917 10 6 0 -0.421898 -0.487180 1.797180 11 6 0 0.224492 2.178945 0.736650 12 1 0 2.401036 2.205094 -0.750307 13 1 0 3.760630 0.215304 -1.393993 14 1 0 0.454193 3.163941 0.355390 15 16 0 -2.183987 -0.347397 -0.419275 16 8 0 -2.163211 1.058855 -0.529774 17 8 0 -1.836431 -1.455403 -1.216502 18 1 0 -0.673623 -1.466334 2.176974 19 1 0 -0.677074 2.162161 1.334508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347140 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871542 2.524791 1.486607 0.000000 5 C 2.436547 2.832704 2.526211 1.472143 0.000000 6 C 1.457790 2.439498 2.875420 2.467988 1.346915 7 H 4.600921 3.453497 2.143855 2.773910 4.220950 8 H 1.089472 2.133609 3.469221 3.959547 3.392817 9 H 2.129963 1.090154 2.187967 3.497630 3.922775 10 C 3.676650 2.443652 1.346407 2.487542 3.782135 11 C 4.214437 3.778108 2.484976 1.344199 2.440438 12 H 3.440987 3.923087 3.498127 2.186584 1.090478 13 H 2.184065 3.394672 3.962496 3.469357 2.134182 14 H 4.874112 4.661842 3.486154 2.138202 2.700871 15 S 4.796436 3.915705 3.134252 3.571114 4.604473 16 O 5.218224 4.504775 3.430248 3.280884 4.319075 17 O 4.478785 3.742453 3.502964 4.140191 4.862059 18 H 4.043176 2.700999 2.137315 3.486270 4.663185 19 H 4.917974 4.220299 2.773582 2.144992 3.453470 6 7 8 9 10 6 C 0.000000 7 H 4.920838 0.000000 8 H 2.183939 5.561027 0.000000 9 H 3.442570 3.720646 2.491820 0.000000 10 C 4.221283 1.080524 4.574737 2.640852 0.000000 11 C 3.673486 2.702826 5.301497 4.656471 2.941219 12 H 2.130462 4.923901 4.305766 5.013097 4.659076 13 H 1.088561 6.003894 2.458461 4.305864 5.307599 14 H 4.042394 3.726010 5.933256 5.612077 4.022061 15 S 5.105011 2.924108 5.606108 4.151087 2.834989 16 O 5.140257 3.043538 6.155571 5.006928 3.291977 17 O 5.005420 3.917157 5.068689 3.804843 3.467079 18 H 4.878159 1.801829 4.763607 2.438126 1.079977 19 H 4.601631 2.089964 6.001601 4.924921 2.701516 11 12 13 14 15 11 C 0.000000 12 H 2.636109 0.000000 13 H 4.571629 2.494412 0.000000 14 H 1.080897 2.435601 4.763121 0.000000 15 S 3.676864 5.258063 6.050221 4.459774 0.000000 16 O 2.925672 4.711141 6.045688 3.473572 1.410739 17 O 4.612016 5.618959 5.843788 5.390374 1.408561 18 H 4.021094 5.612654 5.936523 5.101919 3.205265 19 H 1.081913 3.717937 5.561311 1.800555 3.412392 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 3.990230 3.587188 0.000000 19 H 2.627058 4.575863 3.725014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5023155 0.7108285 0.6163511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8285762587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122940982574E-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 -0.000015488 -0.000028305 -0.000078803 2 6 -0.000059509 0.000042221 -0.000102126 3 6 0.000135024 0.000120078 0.000023367 4 6 0.000285767 0.000107102 0.000084846 5 6 0.000369837 0.000024335 0.000189681 6 6 0.000206983 -0.000043602 0.000116895 7 1 0.000026291 0.000021784 0.000013162 8 1 -0.000017679 0.000000675 -0.000013483 9 1 -0.000017558 0.000014808 -0.000022114 10 6 0.000180938 0.000223244 0.000104925 11 6 0.000348930 0.000167492 0.000062925 12 1 0.000043174 -0.000010202 0.000032287 13 1 0.000019890 -0.000010335 0.000017308 14 1 0.000039362 0.000007943 0.000014677 15 16 -0.000636302 -0.000379304 -0.000246830 16 8 -0.000823876 -0.000248957 0.000015892 17 8 -0.000122518 -0.000051432 -0.000218391 18 1 0.000008018 0.000022640 0.000008317 19 1 0.000028718 0.000019818 -0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823876 RMS 0.000190200 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022834 at pt 191 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.37950 # 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 2.533260 -1.201021 -0.272554 2 6 0 1.467936 -1.381192 0.532013 3 6 0 0.625317 -0.258414 0.976793 4 6 0 0.972696 1.093750 0.465653 5 6 0 2.163420 1.204348 -0.393052 6 6 0 2.895115 0.129755 -0.745199 7 1 0 -1.040795 0.304862 2.202262 8 1 0 3.155754 -2.033638 -0.598406 9 1 0 1.184745 -2.371836 0.888210 10 6 0 -0.416195 -0.480000 1.800539 11 6 0 0.235752 2.184242 0.738396 12 1 0 2.418927 2.206301 -0.739354 13 1 0 3.769815 0.212164 -1.387928 14 1 0 0.469777 3.169237 0.359865 15 16 0 -2.191747 -0.352442 -0.422047 16 8 0 -2.183127 1.053909 -0.529146 17 8 0 -1.839387 -1.456794 -1.221929 18 1 0 -0.670838 -1.458449 2.180087 19 1 0 -0.667968 2.168962 1.333034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.871635 2.524878 1.486703 0.000000 5 C 2.436617 2.832748 2.526244 1.472219 0.000000 6 C 1.457841 2.439482 2.875399 2.468024 1.346898 7 H 4.600681 3.453439 2.143591 2.773500 4.220394 8 H 1.089463 2.133604 3.469263 3.959612 3.392853 9 H 2.129947 1.090160 2.188004 3.497686 3.922822 10 C 3.676530 2.443615 1.346255 2.487494 3.781968 11 C 4.214329 3.777988 2.484987 1.344116 2.440548 12 H 3.441049 3.923119 3.498145 2.186640 1.090467 13 H 2.184083 3.394643 3.962476 3.469413 2.134177 14 H 4.874123 4.661798 3.486199 2.138168 2.701129 15 S 4.802929 3.919418 3.146656 3.590709 4.625140 16 O 5.234010 4.515090 3.446360 3.309144 4.351279 17 O 4.481827 3.744384 3.513582 4.154639 4.877621 18 H 4.043262 2.701198 2.137292 3.486289 4.663106 19 H 4.917577 4.219871 2.773382 2.144809 3.453493 6 7 8 9 10 6 C 0.000000 7 H 4.920323 0.000000 8 H 2.183976 5.560877 0.000000 9 H 3.442580 3.720816 2.491844 0.000000 10 C 4.221061 1.080516 4.574664 2.640908 0.000000 11 C 3.673443 2.702692 5.301318 4.656273 2.941320 12 H 2.130453 4.923236 4.305794 5.013134 4.658882 13 H 1.088573 6.003334 2.458463 4.305862 5.307361 14 H 4.042509 3.725707 5.933183 5.611935 4.022116 15 S 5.119875 2.940023 5.608324 4.146737 2.847586 16 O 5.166167 3.053946 6.167771 5.008712 3.301872 17 O 5.015967 3.932718 5.066850 3.799390 3.480649 18 H 4.878085 1.801840 4.763788 2.438526 1.079937 19 H 4.601410 2.090317 6.001097 4.924354 2.701657 11 12 13 14 15 11 C 0.000000 12 H 2.636377 0.000000 13 H 4.571646 2.494420 0.000000 14 H 1.080865 2.436127 4.763330 0.000000 15 S 3.697857 5.282629 6.065635 4.483004 0.000000 16 O 2.955552 4.748799 6.073183 3.507542 1.410450 17 O 4.626686 5.637764 5.854581 5.406891 1.408390 18 H 4.021141 5.612502 5.936419 5.101930 3.210532 19 H 1.081913 3.718212 5.561169 1.800575 3.429241 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 3.992356 3.597114 0.000000 19 H 2.647029 4.587610 3.724999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5005389 0.7066624 0.6127193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5093385039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000006 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123863236800E-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=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008914 -0.000021518 -0.000068571 2 6 -0.000057507 0.000039575 -0.000101697 3 6 0.000119822 0.000108509 0.000011675 4 6 0.000260530 0.000096779 0.000069347 5 6 0.000345315 0.000021728 0.000179966 6 6 0.000200309 -0.000040923 0.000120292 7 1 0.000024260 0.000019251 0.000011080 8 1 -0.000015630 0.000001747 -0.000011781 9 1 -0.000016276 0.000015705 -0.000022204 10 6 0.000159718 0.000202800 0.000082549 11 6 0.000309776 0.000149443 0.000037034 12 1 0.000039664 -0.000011269 0.000031228 13 1 0.000019046 -0.000009913 0.000018451 14 1 0.000034884 0.000006498 0.000011628 15 16 -0.000584679 -0.000345201 -0.000205410 16 8 -0.000747177 -0.000235399 0.000035712 17 8 -0.000115522 -0.000036464 -0.000199761 18 1 0.000006578 0.000020885 0.000006006 19 1 0.000025803 0.000017766 -0.000005543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747177 RMS 0.000173301 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013645089 at pt 191 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.64532 # 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 2.532941 -1.202323 -0.274758 2 6 0 1.465995 -1.379992 0.528171 3 6 0 0.629284 -0.254408 0.977148 4 6 0 0.981642 1.097328 0.468044 5 6 0 2.175667 1.205433 -0.386507 6 6 0 2.902816 0.128553 -0.741020 7 1 0 -1.032047 0.313965 2.206319 8 1 0 3.150975 -2.036975 -0.603848 9 1 0 1.176997 -2.370556 0.879917 10 6 0 -0.410683 -0.472868 1.803449 11 6 0 0.246673 2.189412 0.739371 12 1 0 2.437268 2.207473 -0.727938 13 1 0 3.779722 0.209088 -1.380992 14 1 0 0.485003 3.174354 0.363482 15 16 0 -2.199573 -0.357506 -0.424544 16 8 0 -2.202919 1.048883 -0.527938 17 8 0 -1.842438 -1.457959 -1.227401 18 1 0 -0.668338 -1.450636 2.182615 19 1 0 -0.659411 2.175632 1.330442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467736 1.472619 0.000000 4 C 2.871703 2.524941 1.486786 0.000000 5 C 2.436682 2.832789 2.526260 1.472290 0.000000 6 C 1.457888 2.439469 2.875362 2.468050 1.346884 7 H 4.600436 3.453388 2.143346 2.773122 4.219821 8 H 1.089454 2.133600 3.469296 3.959648 3.392885 9 H 2.129936 1.090166 2.188041 3.497717 3.922864 10 C 3.676408 2.443590 1.346117 2.487447 3.781773 11 C 4.214184 3.777830 2.484992 1.344041 2.440663 12 H 3.441110 3.923148 3.498140 2.186696 1.090456 13 H 2.184101 3.394615 3.962438 3.469460 2.134173 14 H 4.874085 4.661710 3.486232 2.138135 2.701385 15 S 4.809661 3.922950 3.158766 3.610178 4.646176 16 O 5.249800 4.525012 3.461968 3.337028 4.383666 17 O 4.485178 3.746177 3.523916 4.168867 4.893458 18 H 4.043331 2.701398 2.137272 3.486302 4.662987 19 H 4.917150 4.219414 2.773201 2.144651 3.453530 6 7 8 9 10 6 C 0.000000 7 H 4.919790 0.000000 8 H 2.184012 5.560722 0.000000 9 H 3.442591 3.721004 2.491871 0.000000 10 C 4.220819 1.080510 4.574595 2.640996 0.000000 11 C 3.673390 2.702659 5.301090 4.656025 2.941448 12 H 2.130450 4.922538 4.305823 5.013166 4.658645 13 H 1.088583 6.002743 2.458470 4.305862 5.307092 14 H 4.042604 3.725495 5.933050 5.611736 4.022187 15 S 5.135249 2.955576 5.610804 4.141885 2.859613 16 O 5.192392 3.063855 6.180004 5.009835 3.311073 17 O 5.027030 3.948023 5.065398 3.793496 3.493763 18 H 4.877973 1.801849 4.763960 2.438962 1.079899 19 H 4.601190 2.090890 6.000548 4.923737 2.701880 11 12 13 14 15 11 C 0.000000 12 H 2.636670 0.000000 13 H 4.571659 2.494435 0.000000 14 H 1.080835 2.436677 4.763525 0.000000 15 S 3.718280 5.307679 6.081759 4.505770 0.000000 16 O 2.984523 4.786822 6.101225 3.540788 1.410188 17 O 4.640678 5.656920 5.866117 5.422749 1.408233 18 H 4.021212 5.612296 5.936262 5.101957 3.215103 19 H 1.081916 3.718516 5.561032 1.800595 3.445121 16 17 18 19 16 O 0.000000 17 O 2.627441 0.000000 18 H 3.993698 3.606491 0.000000 19 H 2.665625 4.598379 3.725063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4992259 0.7025277 0.6090750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1990136418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.124704341423E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-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 -0.000002957 -0.000015235 -0.000059479 2 6 -0.000054588 0.000036954 -0.000100871 3 6 0.000106384 0.000097559 0.000001789 4 6 0.000237095 0.000087274 0.000055283 5 6 0.000321989 0.000019502 0.000171434 6 6 0.000193446 -0.000038696 0.000122892 7 1 0.000022427 0.000016867 0.000009233 8 1 -0.000013725 0.000002730 -0.000010300 9 1 -0.000014876 0.000016640 -0.000022250 10 6 0.000141446 0.000183625 0.000063776 11 6 0.000272970 0.000132287 0.000013177 12 1 0.000036252 -0.000012365 0.000030374 13 1 0.000018008 -0.000009585 0.000019527 14 1 0.000030667 0.000005176 0.000008880 15 16 -0.000537729 -0.000313078 -0.000169842 16 8 -0.000675859 -0.000221672 0.000053032 17 8 -0.000109617 -0.000023000 -0.000182232 18 1 0.000005438 0.000019247 0.000004116 19 1 0.000023230 0.000015768 -0.000008540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675859 RMS 0.000157928 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015575982 at pt 191 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.91113 # 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 2.532837 -1.203552 -0.276833 2 6 0 1.463963 -1.378777 0.524027 3 6 0 0.633139 -0.250443 0.977158 4 6 0 0.990522 1.100837 0.470139 5 6 0 2.188216 1.206506 -0.379683 6 6 0 2.910974 0.127399 -0.736350 7 1 0 -1.023335 0.322980 2.210136 8 1 0 3.146479 -2.040181 -0.609076 9 1 0 1.168954 -2.369248 0.871024 10 6 0 -0.405342 -0.465814 1.805928 11 6 0 0.257176 2.194419 0.739488 12 1 0 2.456054 2.208614 -0.716003 13 1 0 3.790375 0.206092 -1.373137 14 1 0 0.499778 3.179260 0.366159 15 16 0 -2.207468 -0.362566 -0.426768 16 8 0 -2.222528 1.043799 -0.526116 17 8 0 -1.845604 -1.458881 -1.232908 18 1 0 -0.666074 -1.442919 2.184594 19 1 0 -0.651530 2.182104 1.326565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467744 1.472661 0.000000 4 C 2.871744 2.524983 1.486859 0.000000 5 C 2.436743 2.832829 2.526258 1.472357 0.000000 6 C 1.457934 2.439458 2.875310 2.468063 1.346871 7 H 4.600182 3.453344 2.143118 2.772772 4.219222 8 H 1.089445 2.133598 3.469319 3.959653 3.392914 9 H 2.129930 1.090170 2.188080 3.497719 3.922904 10 C 3.676282 2.443578 1.345990 2.487401 3.781546 11 C 4.213994 3.777629 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498111 2.186753 1.090445 13 H 2.184119 3.394589 3.962379 3.469498 2.134172 14 H 4.873993 4.661574 3.486254 2.138102 2.701641 15 S 4.816662 3.926334 3.170588 3.629480 4.667573 16 O 5.265570 4.534522 3.477029 3.364442 4.416173 17 O 4.488878 3.747862 3.533962 4.182839 4.909581 18 H 4.043384 2.701602 2.137254 3.486310 4.662825 19 H 4.916680 4.218916 2.773039 2.144513 3.453582 6 7 8 9 10 6 C 0.000000 7 H 4.919229 0.000000 8 H 2.184047 5.560560 0.000000 9 H 3.442605 3.721215 2.491904 0.000000 10 C 4.220549 1.080507 4.574528 2.641120 0.000000 11 C 3.673325 2.702738 5.300805 4.655716 2.941609 12 H 2.130451 4.921793 4.305854 5.013193 4.658357 13 H 1.088593 6.002108 2.458482 4.305866 5.306784 14 H 4.042678 3.725380 5.932847 5.611472 4.022281 15 S 5.151151 2.970758 5.613589 4.136576 2.871106 16 O 5.218892 3.073226 6.192258 5.010293 3.319567 17 O 5.038640 3.963043 5.064383 3.787197 3.506432 18 H 4.877816 1.801857 4.764124 2.439442 1.079862 19 H 4.600964 2.091716 5.999939 4.923056 2.702197 11 12 13 14 15 11 C 0.000000 12 H 2.636991 0.000000 13 H 4.571665 2.494460 0.000000 14 H 1.080806 2.437262 4.763707 0.000000 15 S 3.738020 5.333204 6.098615 4.527963 0.000000 16 O 3.012410 4.825141 6.129780 3.573136 1.409950 17 O 4.653884 5.676440 5.878440 5.437848 1.408089 18 H 4.021312 5.612027 5.936044 5.102005 3.219047 19 H 1.081923 3.718853 5.560893 1.800614 3.459835 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 3.994279 3.615365 0.000000 19 H 2.682573 4.607980 3.725213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983935 0.6984255 0.6054243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8980771154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.125471791010E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002471 -0.000009402 -0.000051326 2 6 -0.000050914 0.000034345 -0.000099845 3 6 0.000094514 0.000087217 -0.000006572 4 6 0.000215317 0.000078682 0.000042437 5 6 0.000299777 0.000017654 0.000164015 6 6 0.000186622 -0.000036893 0.000124968 7 1 0.000020778 0.000014633 0.000007601 8 1 -0.000011950 0.000003620 -0.000009017 9 1 -0.000013385 0.000017614 -0.000022291 10 6 0.000125782 0.000165677 0.000048084 11 6 0.000238455 0.000115868 -0.000008941 12 1 0.000032926 -0.000013494 0.000029718 13 1 0.000016788 -0.000009345 0.000020590 14 1 0.000026700 0.000003973 0.000006385 15 16 -0.000495064 -0.000283010 -0.000139151 16 8 -0.000609748 -0.000207835 0.000068172 17 8 -0.000104691 -0.000010827 -0.000165868 18 1 0.000004552 0.000017706 0.000002586 19 1 0.000021071 0.000013817 -0.000011546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609748 RMS 0.000143988 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017875781 at pt 287 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.17693 # 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 2.532975 -1.204702 -0.278775 2 6 0 1.461861 -1.377553 0.519571 3 6 0 0.636883 -0.246543 0.976816 4 6 0 0.999299 1.104259 0.471912 5 6 0 2.201058 1.207566 -0.372553 6 6 0 2.919602 0.126302 -0.731158 7 1 0 -1.014655 0.331864 2.213713 8 1 0 3.142310 -2.043239 -0.614091 9 1 0 1.160651 -2.367920 0.861510 10 6 0 -0.400149 -0.458871 1.807992 11 6 0 0.267173 2.199220 0.738650 12 1 0 2.475271 2.209727 -0.703498 13 1 0 3.801798 0.203196 -1.364303 14 1 0 0.513996 3.183918 0.367798 15 16 0 -2.215434 -0.367599 -0.428715 16 8 0 -2.241890 1.038687 -0.523642 17 8 0 -1.848907 -1.459541 -1.238440 18 1 0 -0.663997 -1.435332 2.186062 19 1 0 -0.644458 2.188307 1.321224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467740 1.472701 0.000000 4 C 2.871758 2.525000 1.486922 0.000000 5 C 2.436801 2.832868 2.526237 1.472420 0.000000 6 C 1.457980 2.439450 2.875239 2.468064 1.346861 7 H 4.599914 3.453311 2.142906 2.772449 4.218582 8 H 1.089436 2.133597 3.469332 3.959626 3.392938 9 H 2.129929 1.090173 2.188121 3.497692 3.922941 10 C 3.676149 2.443581 1.345872 2.487356 3.781279 11 C 4.213751 3.777377 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498055 2.186811 1.090433 13 H 2.184139 3.394563 3.962297 3.469525 2.134173 14 H 4.873840 4.661385 3.486268 2.138070 2.701901 15 S 4.823962 3.929600 3.182119 3.648562 4.689318 16 O 5.281296 4.543598 3.491493 3.391273 4.448723 17 O 4.492971 3.749468 3.543709 4.196505 4.925997 18 H 4.043419 2.701814 2.137237 3.486313 4.662613 19 H 4.916156 4.218363 2.772894 2.144395 3.453650 6 7 8 9 10 6 C 0.000000 7 H 4.918628 0.000000 8 H 2.184082 5.560391 0.000000 9 H 3.442622 3.721457 2.491944 0.000000 10 C 4.220244 1.080504 4.574464 2.641286 0.000000 11 C 3.673242 2.702944 5.300451 4.655337 2.941812 12 H 2.130458 4.920982 4.305886 5.013216 4.658008 13 H 1.088602 6.001414 2.458499 4.305873 5.306426 14 H 4.042729 3.725371 5.932564 5.611134 4.022404 15 S 5.167592 2.985556 5.616721 4.130850 2.882092 16 O 5.245618 3.082015 6.204519 5.010080 3.327343 17 O 5.050833 3.977747 5.063868 3.780527 3.518663 18 H 4.877607 1.801862 4.764281 2.439979 1.079828 19 H 4.600724 2.092835 5.999253 4.922292 2.702625 11 12 13 14 15 11 C 0.000000 12 H 2.637347 0.000000 13 H 4.571663 2.494495 0.000000 14 H 1.080779 2.437893 4.763877 0.000000 15 S 3.756945 5.359181 6.116226 4.549450 0.000000 16 O 3.039014 4.863670 6.158808 3.604385 1.409734 17 O 4.666177 5.696333 5.891605 5.452067 1.407955 18 H 4.021448 5.611685 5.935755 5.102080 3.222433 19 H 1.081935 3.719230 5.560748 1.800633 3.473169 16 17 18 19 16 O 0.000000 17 O 2.628026 0.000000 18 H 3.994122 3.623784 0.000000 19 H 2.697581 4.616208 3.725464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980625 0.6943583 0.6017748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6071486131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.126172757020E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007445 -0.000003954 -0.000043940 2 6 -0.000046625 0.000031724 -0.000098818 3 6 0.000084012 0.000077474 -0.000013663 4 6 0.000195088 0.000071131 0.000030633 5 6 0.000278610 0.000016220 0.000157700 6 6 0.000180005 -0.000035520 0.000126715 7 1 0.000019306 0.000012553 0.000006169 8 1 -0.000010275 0.000004417 -0.000007895 9 1 -0.000011812 0.000018631 -0.000022345 10 6 0.000112419 0.000148922 0.000035010 11 6 0.000206228 0.000100018 -0.000029561 12 1 0.000029666 -0.000014658 0.000029248 13 1 0.000015385 -0.000009198 0.000021693 14 1 0.000022975 0.000002887 0.000004104 15 16 -0.000456325 -0.000255071 -0.000112571 16 8 -0.000548710 -0.000193985 0.000081425 17 8 -0.000100675 0.000000266 -0.000150677 18 1 0.000003881 0.000016246 0.000001366 19 1 0.000019403 0.000011897 -0.000014594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548710 RMS 0.000131414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020626714 at pt 287 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.44272 # 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 2.533384 -1.205767 -0.280574 2 6 0 1.459717 -1.376333 0.514798 3 6 0 0.640512 -0.242734 0.976114 4 6 0 1.007932 1.107567 0.473332 5 6 0 2.214178 1.208613 -0.365092 6 6 0 2.928714 0.125275 -0.725408 7 1 0 -1.006006 0.340564 2.217053 8 1 0 3.138516 -2.046130 -0.618887 9 1 0 1.152130 -2.366585 0.851355 10 6 0 -0.395083 -0.452082 1.809655 11 6 0 0.276561 2.203766 0.736748 12 1 0 2.494888 2.210815 -0.690372 13 1 0 3.814017 0.200425 -1.354426 14 1 0 0.527533 3.188285 0.368289 15 16 0 -2.223469 -0.372576 -0.430380 16 8 0 -2.260925 1.033582 -0.520478 17 8 0 -1.852368 -1.459918 -1.243987 18 1 0 -0.662053 -1.427916 2.187054 19 1 0 -0.638336 2.194159 1.314235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467723 1.472737 0.000000 4 C 2.871741 2.524993 1.486977 0.000000 5 C 2.436856 2.832907 2.526196 1.472479 0.000000 6 C 1.458025 2.439444 2.875147 2.468051 1.346852 7 H 4.599626 3.453288 2.142706 2.772148 4.217887 8 H 1.089427 2.133597 3.469335 3.959563 3.392958 9 H 2.129935 1.090174 2.188164 3.497632 3.922975 10 C 3.676006 2.443600 1.345762 2.487311 3.780963 11 C 4.213444 3.777066 2.484978 1.343854 2.441053 12 H 3.441287 3.923219 3.497970 2.186870 1.090419 13 H 2.184160 3.394539 3.962188 3.469542 2.134177 14 H 4.873618 4.661134 3.486274 2.138037 2.702169 15 S 4.831594 3.932779 3.193348 3.667352 4.711383 16 O 5.296946 4.552215 3.505297 3.417391 4.481220 17 O 4.497508 3.751029 3.553144 4.209808 4.942703 18 H 4.043434 2.702038 2.137220 3.486312 4.662343 19 H 4.915559 4.217741 2.772765 2.144294 3.453734 6 7 8 9 10 6 C 0.000000 7 H 4.917972 0.000000 8 H 2.184116 5.560210 0.000000 9 H 3.442644 3.721739 2.491994 0.000000 10 C 4.219895 1.080503 4.574400 2.641502 0.000000 11 C 3.673137 2.703294 5.300014 4.654875 2.942067 12 H 2.130472 4.920084 4.305920 5.013234 4.657584 13 H 1.088611 6.000644 2.458521 4.305886 5.306006 14 H 4.042755 3.725478 5.932187 5.610709 4.022565 15 S 5.184581 2.999947 5.620249 4.124753 2.892590 16 O 5.272511 3.090173 6.216774 5.009192 3.334379 17 O 5.063645 3.992099 5.063924 3.773528 3.530459 18 H 4.877340 1.801866 4.764433 2.440585 1.079794 19 H 4.600464 2.094296 5.998469 4.921424 2.703184 11 12 13 14 15 11 C 0.000000 12 H 2.637745 0.000000 13 H 4.571649 2.494542 0.000000 14 H 1.080754 2.438585 4.764035 0.000000 15 S 3.774901 5.385573 6.134609 4.570078 0.000000 16 O 3.064113 4.902296 6.188259 3.634303 1.409539 17 O 4.677417 5.716591 5.905663 5.465268 1.407829 18 H 4.021628 5.611259 5.935384 5.102189 3.225326 19 H 1.081952 3.719654 5.560591 1.800653 3.484890 16 17 18 19 16 O 0.000000 17 O 2.628293 0.000000 18 H 3.993256 3.631792 0.000000 19 H 2.710333 4.622840 3.725829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982568 0.6903310 0.5981360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3270211799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.126814200784E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 0.000011994 0.000001123 -0.000037163 2 6 -0.000041774 0.000029091 -0.000097911 3 6 0.000074710 0.000068344 -0.000019697 4 6 0.000176293 0.000064799 0.000019733 5 6 0.000258420 0.000015210 0.000152468 6 6 0.000173740 -0.000034537 0.000128298 7 1 0.000017993 0.000010632 0.000004910 8 1 -0.000008691 0.000005108 -0.000006922 9 1 -0.000010179 0.000019680 -0.000022436 10 6 0.000101079 0.000133334 0.000024138 11 6 0.000176329 0.000084537 -0.000048881 12 1 0.000026456 -0.000015843 0.000028953 13 1 0.000013790 -0.000009141 0.000022876 14 1 0.000019495 0.000001912 0.000002004 15 16 -0.000421256 -0.000229271 -0.000089464 16 8 -0.000492608 -0.000180229 0.000093077 17 8 -0.000097482 0.000010414 -0.000136672 18 1 0.000003383 0.000014851 0.000000405 19 1 0.000018307 0.000009987 -0.000017717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492608 RMS 0.000120161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023920429 at pt 287 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.70850 # 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 2.534098 -1.206739 -0.282218 2 6 0 1.457559 -1.375129 0.509701 3 6 0 0.644025 -0.239049 0.975042 4 6 0 1.016371 1.110736 0.474363 5 6 0 2.227547 1.209646 -0.357281 6 6 0 2.938314 0.124330 -0.719066 7 1 0 -0.997393 0.349018 2.220155 8 1 0 3.135158 -2.048830 -0.623452 9 1 0 1.143442 -2.365256 0.840543 10 6 0 -0.390127 -0.445493 1.810930 11 6 0 0.285234 2.208002 0.733674 12 1 0 2.514859 2.211883 -0.676585 13 1 0 3.827049 0.197806 -1.343438 14 1 0 0.540254 3.192312 0.367513 15 16 0 -2.231564 -0.377465 -0.431754 16 8 0 -2.279544 1.028522 -0.516586 17 8 0 -1.856009 -1.459985 -1.249533 18 1 0 -0.660191 -1.420718 2.187607 19 1 0 -0.633305 2.199573 1.305414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467692 1.472772 0.000000 4 C 2.871690 2.524959 1.487024 0.000000 5 C 2.436909 2.832948 2.526132 1.472536 0.000000 6 C 1.458071 2.439442 2.875032 2.468023 1.346845 7 H 4.599313 3.453278 2.142518 2.771867 4.217119 8 H 1.089417 2.133599 3.469327 3.959459 3.392973 9 H 2.129948 1.090174 2.188210 3.497536 3.923008 10 C 3.675848 2.443637 1.345659 2.487266 3.780587 11 C 4.213061 3.776683 2.484965 1.343799 2.441204 12 H 3.441348 3.923240 3.497851 2.186932 1.090405 13 H 2.184183 3.394515 3.962049 3.469547 2.134182 14 H 4.873317 4.660813 3.486273 2.138004 2.702452 15 S 4.839585 3.935898 3.204254 3.685766 4.733723 16 O 5.312483 4.560345 3.518373 3.442644 4.513541 17 O 4.502540 3.752577 3.562244 4.222676 4.959684 18 H 4.043427 2.702279 2.137202 3.486305 4.662006 19 H 4.914873 4.217033 2.772652 2.144211 3.453835 6 7 8 9 10 6 C 0.000000 7 H 4.917245 0.000000 8 H 2.184150 5.560014 0.000000 9 H 3.442671 3.722068 2.492055 0.000000 10 C 4.219490 1.080502 4.574335 2.641775 0.000000 11 C 3.673007 2.703809 5.299479 4.654314 2.942385 12 H 2.130493 4.919073 4.305957 5.013249 4.657072 13 H 1.088618 5.999775 2.458549 4.305904 5.305511 14 H 4.042754 3.725716 5.931703 5.610184 4.022771 15 S 5.202113 3.013897 5.624225 4.118339 2.902610 16 O 5.299492 3.097643 6.229006 5.007631 3.340651 17 O 5.077104 4.006051 5.064628 3.766250 3.541813 18 H 4.877003 1.801869 4.764583 2.441276 1.079761 19 H 4.600176 2.096155 5.997563 4.920427 2.703897 11 12 13 14 15 11 C 0.000000 12 H 2.638195 0.000000 13 H 4.571623 2.494603 0.000000 14 H 1.080729 2.439353 4.764183 0.000000 15 S 3.791719 5.412318 6.153771 4.589675 0.000000 16 O 3.087460 4.940875 6.218059 3.662634 1.409361 17 O 4.687447 5.737191 5.920662 5.477297 1.407712 18 H 4.021860 5.610733 5.934916 5.102339 3.227791 19 H 1.081975 3.720135 5.560417 1.800674 3.494755 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 3.991709 3.639430 0.000000 19 H 2.720505 4.627648 3.726325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990016 0.6863509 0.5945198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0586823143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000520 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) = -0.127402944132E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016170 0.000005846 -0.000030858 2 6 -0.000036460 0.000026468 -0.000097232 3 6 0.000066510 0.000059836 -0.000024861 4 6 0.000158790 0.000059856 0.000009655 5 6 0.000239134 0.000014630 0.000148311 6 6 0.000167909 -0.000033906 0.000129809 7 1 0.000016816 0.000008877 0.000003801 8 1 -0.000007183 0.000005688 -0.000006071 9 1 -0.000008495 0.000020745 -0.000022569 10 6 0.000091479 0.000118884 0.000015091 11 6 0.000148845 0.000069209 -0.000067078 12 1 0.000023305 -0.000017023 0.000028825 13 1 0.000011995 -0.000009162 0.000024169 14 1 0.000016266 0.000001038 0.000000054 15 16 -0.000389653 -0.000205647 -0.000069276 16 8 -0.000441286 -0.000166615 0.000103391 17 8 -0.000095030 0.000019705 -0.000123880 18 1 0.000003031 0.000013507 -0.000000334 19 1 0.000017855 0.000008064 -0.000020948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441286 RMS 0.000110194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027851285 at pt 287 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.97426 # 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 2.535152 -1.207609 -0.283690 2 6 0 1.455421 -1.373955 0.504281 3 6 0 0.647413 -0.235524 0.973592 4 6 0 1.024557 1.113735 0.474970 5 6 0 2.241120 1.210662 -0.349106 6 6 0 2.948402 0.123481 -0.712099 7 1 0 -0.988827 0.357160 2.223015 8 1 0 3.132300 -2.051314 -0.627763 9 1 0 1.134648 -2.363950 0.829069 10 6 0 -0.385267 -0.439159 1.811826 11 6 0 0.293078 2.211871 0.729318 12 1 0 2.535109 2.212934 -0.662111 13 1 0 3.840898 0.195370 -1.331279 14 1 0 0.552014 3.195947 0.365352 15 16 0 -2.239702 -0.382231 -0.432824 16 8 0 -2.297640 1.023555 -0.511935 17 8 0 -1.859847 -1.459718 -1.255061 18 1 0 -0.658360 -1.413795 2.187753 19 1 0 -0.629500 2.204455 1.294588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467643 1.472804 0.000000 4 C 2.871602 2.524896 1.487065 0.000000 5 C 2.436959 2.832991 2.526042 1.472590 0.000000 6 C 1.458119 2.439444 2.874889 2.467977 1.346838 7 H 4.598968 3.453281 2.142339 2.771603 4.216259 8 H 1.089408 2.133604 3.469307 3.959309 3.392984 9 H 2.129970 1.090171 2.188260 3.497399 3.923039 10 C 3.675671 2.443696 1.345561 2.487221 3.780139 11 C 4.212591 3.776219 2.484948 1.343748 2.441370 12 H 3.441412 3.923260 3.497694 2.186997 1.090389 13 H 2.184208 3.394491 3.961874 3.469539 2.134191 14 H 4.872925 4.660413 3.486266 2.137971 2.702755 15 S 4.847960 3.938986 3.214804 3.703700 4.756268 16 O 5.327858 4.567955 3.530639 3.466859 4.545533 17 O 4.508119 3.754150 3.570980 4.235027 4.976909 18 H 4.043398 2.702542 2.137184 3.486294 4.661590 19 H 4.914078 4.216218 2.772552 2.144143 3.453957 6 7 8 9 10 6 C 0.000000 7 H 4.916429 0.000000 8 H 2.184185 5.559800 0.000000 9 H 3.442705 3.722455 2.492131 0.000000 10 C 4.219018 1.080502 4.574267 2.642116 0.000000 11 C 3.672846 2.704509 5.298829 4.653637 2.942777 12 H 2.130521 4.917924 4.305998 5.013260 4.656453 13 H 1.088624 5.998786 2.458584 4.305928 5.304924 14 H 4.042724 3.726099 5.931095 5.609541 4.023031 15 S 5.220169 3.027353 5.628698 4.111669 2.912151 16 O 5.326458 3.104356 6.241192 5.005405 3.346127 17 O 5.091226 4.019544 5.066066 3.758755 3.552707 18 H 4.876586 1.801869 4.764732 2.442068 1.079730 19 H 4.599851 2.098474 5.996510 4.919274 2.704788 11 12 13 14 15 11 C 0.000000 12 H 2.638707 0.000000 13 H 4.571582 2.494681 0.000000 14 H 1.080705 2.440217 4.764323 0.000000 15 S 3.807219 5.439326 6.173698 4.608050 0.000000 16 O 3.108798 4.979220 6.248109 3.689099 1.409202 17 O 4.696107 5.758090 5.936634 5.487990 1.407601 18 H 4.022154 5.610092 5.934334 5.102536 3.229890 19 H 1.082006 3.720684 5.560221 1.800697 3.502520 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 3.989514 3.646731 0.000000 19 H 2.727772 4.630402 3.726970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003216 0.6824282 0.5909412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8033099781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.127945698210E-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 0.000019972 0.000010206 -0.000024914 2 6 -0.000030706 0.000023857 -0.000096849 3 6 0.000059269 0.000051985 -0.000029311 4 6 0.000142457 0.000056492 0.000000330 5 6 0.000220693 0.000014476 0.000145187 6 6 0.000162596 -0.000033544 0.000131353 7 1 0.000015759 0.000007297 0.000002825 8 1 -0.000005742 0.000006138 -0.000005322 9 1 -0.000006778 0.000021789 -0.000022741 10 6 0.000083373 0.000105548 0.000007527 11 6 0.000123873 0.000053817 -0.000084295 12 1 0.000020204 -0.000018161 0.000028837 13 1 0.000009998 -0.000009245 0.000025589 14 1 0.000013292 0.000000252 -0.000001771 15 16 -0.000361346 -0.000184174 -0.000051582 16 8 -0.000394553 -0.000153261 0.000112627 17 8 -0.000093254 0.000028230 -0.000112288 18 1 0.000002788 0.000012203 -0.000000897 19 1 0.000018106 0.000006095 -0.000024305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394553 RMS 0.000101491 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032513286 at pt 287 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.24002 # 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 2.536579 -1.208367 -0.284971 2 6 0 1.453339 -1.372828 0.498548 3 6 0 0.650669 -0.232198 0.971758 4 6 0 1.032428 1.116531 0.475117 5 6 0 2.254837 1.211662 -0.340569 6 6 0 2.958957 0.122745 -0.704487 7 1 0 -0.980332 0.364915 2.225623 8 1 0 3.130011 -2.053553 -0.631795 9 1 0 1.125822 -2.362686 0.816944 10 6 0 -0.380499 -0.433139 1.812352 11 6 0 0.299986 2.215310 0.723586 12 1 0 2.555537 2.213971 -0.646944 13 1 0 3.855545 0.193153 -1.317908 14 1 0 0.562667 3.199134 0.361698 15 16 0 -2.247861 -0.386834 -0.433580 16 8 0 -2.315094 1.018730 -0.506500 17 8 0 -1.863898 -1.459093 -1.260550 18 1 0 -0.656514 -1.407208 2.187524 19 1 0 -0.627043 2.208705 1.281614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467576 1.472835 0.000000 4 C 2.871473 2.524802 1.487099 0.000000 5 C 2.437008 2.833038 2.525923 1.472643 0.000000 6 C 1.458169 2.439450 2.874714 2.467913 1.346834 7 H 4.598583 3.453302 2.142168 2.771353 4.215286 8 H 1.089398 2.133610 3.469273 3.959109 3.392988 9 H 2.130001 1.090166 2.188314 3.497216 3.923069 10 C 3.675471 2.443779 1.345467 2.487174 3.779607 11 C 4.212019 3.775659 2.484928 1.343698 2.441553 12 H 3.441480 3.923279 3.497493 2.187065 1.090371 13 H 2.184236 3.394466 3.961657 3.469518 2.134202 14 H 4.872431 4.659921 3.486253 2.137937 2.703085 15 S 4.856735 3.942072 3.224960 3.721039 4.778926 16 O 5.343011 4.575014 3.542007 3.489848 4.577010 17 O 4.514290 3.755786 3.579318 4.246773 4.994324 18 H 4.043342 2.702833 2.137163 3.486277 4.661084 19 H 4.913154 4.215277 2.772466 2.144091 3.454100 6 7 8 9 10 6 C 0.000000 7 H 4.915505 0.000000 8 H 2.184220 5.559563 0.000000 9 H 3.442746 3.722912 2.492224 0.000000 10 C 4.218465 1.080501 4.574196 2.642535 0.000000 11 C 3.672649 2.705419 5.298046 4.652824 2.943255 12 H 2.130560 4.916606 4.306043 5.013266 4.655709 13 H 1.088628 5.997651 2.458625 4.305960 5.304228 14 H 4.042664 3.726642 5.930346 5.608765 4.023352 15 S 5.238704 3.040250 5.633716 4.104819 2.921198 16 O 5.353280 3.110234 6.253302 5.002537 3.350769 17 O 5.106011 4.032505 5.068318 3.751119 3.563114 18 H 4.876076 1.801869 4.764882 2.442980 1.079699 19 H 4.599481 2.101316 5.995284 4.917934 2.705884 11 12 13 14 15 11 C 0.000000 12 H 2.639292 0.000000 13 H 4.571523 2.494779 0.000000 14 H 1.080682 2.441196 4.764457 0.000000 15 S 3.821219 5.466475 6.194351 4.625009 0.000000 16 O 3.127868 5.017107 6.278275 3.713413 1.409059 17 O 4.703236 5.779214 5.953590 5.497180 1.407497 18 H 4.022518 5.609315 5.933624 5.102787 3.231677 19 H 1.082045 3.721314 5.559996 1.800723 3.507958 16 17 18 19 16 O 0.000000 17 O 2.629026 0.000000 18 H 3.986706 3.653722 0.000000 19 H 2.731833 4.630892 3.727784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022375 0.6785767 0.5874179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5622317643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.128449047666E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.69D-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 0.000023430 0.000014155 -0.000019206 2 6 -0.000024566 0.000021285 -0.000096797 3 6 0.000052897 0.000044834 -0.000033201 4 6 0.000127136 0.000054815 -0.000008306 5 6 0.000203051 0.000014721 0.000143045 6 6 0.000157839 -0.000033321 0.000132966 7 1 0.000014793 0.000005902 0.000001961 8 1 -0.000004367 0.000006449 -0.000004657 9 1 -0.000005049 0.000022755 -0.000022934 10 6 0.000076505 0.000093284 0.000001136 11 6 0.000101507 0.000038182 -0.000100638 12 1 0.000017179 -0.000019201 0.000028954 13 1 0.000007804 -0.000009365 0.000027134 14 1 0.000010589 -0.000000466 -0.000003490 15 16 -0.000336192 -0.000164803 -0.000036004 16 8 -0.000352185 -0.000140279 0.000121022 17 8 -0.000092084 0.000036055 -0.000101893 18 1 0.000002633 0.000010936 -0.000001315 19 1 0.000019080 0.000004061 -0.000027777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352185 RMS 0.000094028 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037950694 at pt 382 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.50575 # 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 2.538409 -1.209004 -0.286039 2 6 0 1.451356 -1.371764 0.492523 3 6 0 0.653780 -0.229109 0.969540 4 6 0 1.039916 1.119095 0.474774 5 6 0 2.268617 1.212642 -0.331683 6 6 0 2.969945 0.122137 -0.696222 7 1 0 -0.971943 0.372210 2.227958 8 1 0 3.128362 -2.055520 -0.635510 9 1 0 1.117055 -2.361482 0.804204 10 6 0 -0.375823 -0.427494 1.812510 11 6 0 0.305861 2.218261 0.716411 12 1 0 2.576011 2.214999 -0.631108 13 1 0 3.870942 0.191186 -1.303309 14 1 0 0.572079 3.201823 0.356468 15 16 0 -2.256011 -0.391234 -0.434013 16 8 0 -2.331777 1.014099 -0.500271 17 8 0 -1.868168 -1.458091 -1.265976 18 1 0 -0.654616 -1.401022 2.186949 19 1 0 -0.626020 2.212231 1.266399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467488 1.472866 0.000000 4 C 2.871300 2.524673 1.487127 0.000000 5 C 2.437056 2.833088 2.525773 1.472695 0.000000 6 C 1.458222 2.439460 2.874501 2.467827 1.346830 7 H 4.598150 3.453340 2.142002 2.771113 4.214180 8 H 1.089387 2.133619 3.469224 3.958853 3.392986 9 H 2.130043 1.090158 2.188373 3.496983 3.923098 10 C 3.675243 2.443889 1.345376 2.487125 3.778978 11 C 4.211332 3.774991 2.484903 1.343648 2.441757 12 H 3.441552 3.923297 3.497243 2.187138 1.090351 13 H 2.184266 3.394440 3.961392 3.469482 2.134216 14 H 4.871823 4.659328 3.486234 2.137902 2.703448 15 S 4.865913 3.945184 3.234676 3.737663 4.801578 16 O 5.357872 4.581492 3.552388 3.511417 4.607761 17 O 4.521088 3.757526 3.587220 4.257822 5.011857 18 H 4.043259 2.703156 2.137139 3.486254 4.660476 19 H 4.912079 4.214189 2.772391 2.144052 3.454267 6 7 8 9 10 6 C 0.000000 7 H 4.914453 0.000000 8 H 2.184255 5.559300 0.000000 9 H 3.442796 3.723447 2.492337 0.000000 10 C 4.217819 1.080501 4.574121 2.643043 0.000000 11 C 3.672412 2.706559 5.297112 4.651859 2.943832 12 H 2.130609 4.915090 4.306093 5.013268 4.654821 13 H 1.088632 5.996345 2.458672 4.305999 5.303406 14 H 4.042571 3.727357 5.929440 5.607837 4.023744 15 S 5.257653 3.052502 5.639319 4.097882 2.929725 16 O 5.379800 3.115189 6.265298 4.999065 3.354535 17 O 5.121433 4.044848 5.071461 3.743436 3.572996 18 H 4.875462 1.801868 4.765036 2.444031 1.079670 19 H 4.599058 2.104741 5.993858 4.916379 2.707209 11 12 13 14 15 11 C 0.000000 12 H 2.639962 0.000000 13 H 4.571445 2.494899 0.000000 14 H 1.080660 2.442309 4.764588 0.000000 15 S 3.833553 5.493609 6.215662 4.640368 0.000000 16 O 3.144432 5.054272 6.308390 3.735306 1.408933 17 O 4.708696 5.800464 5.971507 5.504719 1.407398 18 H 4.022960 5.608387 5.932766 5.103099 3.233199 19 H 1.082093 3.722035 5.559738 1.800752 3.510883 16 17 18 19 16 O 0.000000 17 O 2.629252 0.000000 18 H 3.983319 3.660417 0.000000 19 H 2.732443 4.628943 3.728783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047623 0.6748125 0.5839699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3368316706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.128919386987E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026567 0.000017659 -0.000013657 2 6 -0.000018088 0.000018768 -0.000097044 3 6 0.000047290 0.000038407 -0.000036655 4 6 0.000112675 0.000054858 -0.000016274 5 6 0.000186229 0.000015306 0.000141746 6 6 0.000153629 -0.000033089 0.000134666 7 1 0.000013887 0.000004703 0.000001196 8 1 -0.000003057 0.000006607 -0.000004049 9 1 -0.000003346 0.000023567 -0.000023124 10 6 0.000070640 0.000082050 -0.000004375 11 6 0.000081838 0.000022199 -0.000116166 12 1 0.000014264 -0.000020073 0.000029135 13 1 0.000005452 -0.000009487 0.000028775 14 1 0.000008168 -0.000001140 -0.000005117 15 16 -0.000314041 -0.000147413 -0.000022222 16 8 -0.000313918 -0.000127803 0.000128791 17 8 -0.000091462 0.000043224 -0.000092679 18 1 0.000002539 0.000009702 -0.000001628 19 1 0.000020735 0.000001954 -0.000031318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314041 RMS 0.000087772 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044319281 at pt 50 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.77147 # 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 2.540663 -1.209511 -0.286871 2 6 0 1.449514 -1.370778 0.486238 3 6 0 0.656734 -0.226294 0.966943 4 6 0 1.046960 1.121397 0.473921 5 6 0 2.282362 1.213604 -0.322481 6 6 0 2.981308 0.121673 -0.687318 7 1 0 -0.963712 0.378974 2.229990 8 1 0 3.127415 -2.057189 -0.638870 9 1 0 1.108446 -2.360357 0.790912 10 6 0 -0.371251 -0.422281 1.812303 11 6 0 0.310634 2.220670 0.707761 12 1 0 2.596376 2.216022 -0.614660 13 1 0 3.887011 0.189503 -1.287505 14 1 0 0.580146 3.203969 0.349618 15 16 0 -2.264116 -0.395393 -0.434119 16 8 0 -2.347562 1.009713 -0.493256 17 8 0 -1.872658 -1.456701 -1.271312 18 1 0 -0.652641 -1.395296 2.186050 19 1 0 -0.626475 2.214947 1.248914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467378 1.472895 0.000000 4 C 2.871078 2.524508 1.487151 0.000000 5 C 2.437104 2.833142 2.525587 1.472745 0.000000 6 C 1.458278 2.439475 2.874248 2.467718 1.346828 7 H 4.597664 3.453398 2.141841 2.770879 4.212922 8 H 1.089375 2.133631 3.469160 3.958536 3.392978 9 H 2.130096 1.090147 2.188436 3.496695 3.923127 10 C 3.674984 2.444030 1.345287 2.487072 3.778238 11 C 4.210519 3.774205 2.484873 1.343598 2.441985 12 H 3.441632 3.923316 3.496940 2.187214 1.090328 13 H 2.184299 3.394412 3.961074 3.469430 2.134234 14 H 4.871093 4.658623 3.486210 2.137865 2.703850 15 S 4.875487 3.948352 3.243907 3.753453 4.824085 16 O 5.372364 4.587367 3.561698 3.531385 4.637557 17 O 4.528535 3.759414 3.594650 4.268090 5.029414 18 H 4.043148 2.703519 2.137112 3.486225 4.659756 19 H 4.910836 4.212936 2.772326 2.144026 3.454461 6 7 8 9 10 6 C 0.000000 7 H 4.913255 0.000000 8 H 2.184292 5.559007 0.000000 9 H 3.442854 3.724072 2.492473 0.000000 10 C 4.217066 1.080500 4.574040 2.643650 0.000000 11 C 3.672130 2.707949 5.296012 4.650723 2.944515 12 H 2.130669 4.913350 4.306149 5.013264 4.653773 13 H 1.088634 5.994846 2.458726 4.306045 5.302441 14 H 4.042445 3.728256 5.928361 5.606742 4.024213 15 S 5.276925 3.064012 5.645537 4.090961 2.937698 16 O 5.405843 3.119125 6.277138 4.995043 3.357381 17 O 5.137441 4.056476 5.075558 3.735819 3.582307 18 H 4.874733 1.801868 4.765196 2.445236 1.079641 19 H 4.598574 2.108800 5.992208 4.914582 2.708785 11 12 13 14 15 11 C 0.000000 12 H 2.640726 0.000000 13 H 4.571346 2.495043 0.000000 14 H 1.080638 2.443574 4.764717 0.000000 15 S 3.844088 5.520550 6.237526 4.653974 0.000000 16 O 3.158301 5.090427 6.338255 3.754553 1.408823 17 O 4.712383 5.821714 5.990328 5.510490 1.407305 18 H 4.023487 5.607290 5.931746 5.103477 3.234493 19 H 1.082151 3.722858 5.559442 1.800786 3.511174 16 17 18 19 16 O 0.000000 17 O 2.629469 0.000000 18 H 3.979385 3.666819 0.000000 19 H 2.729448 4.624447 3.729981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078977 0.6711531 0.5806178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1284042784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 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) = -0.129362808788E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-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 0.000029431 0.000020644 -0.000008191 2 6 -0.000011367 0.000016348 -0.000097528 3 6 0.000042389 0.000032710 -0.000039795 4 6 0.000098991 0.000056462 -0.000023607 5 6 0.000170252 0.000016133 0.000141120 6 6 0.000149962 -0.000032647 0.000136465 7 1 0.000013010 0.000003706 0.000000507 8 1 -0.000001818 0.000006612 -0.000003478 9 1 -0.000001699 0.000024148 -0.000023269 10 6 0.000065523 0.000071772 -0.000009273 11 6 0.000064869 0.000005933 -0.000130876 12 1 0.000011500 -0.000020705 0.000029305 13 1 0.000003001 -0.000009567 0.000030452 14 1 0.000006031 -0.000001795 -0.000006669 15 16 -0.000294749 -0.000131832 -0.000009976 16 8 -0.000279455 -0.000116021 0.000136103 17 8 -0.000091323 0.000049802 -0.000084595 18 1 0.000002491 0.000008511 -0.000001864 19 1 0.000022960 -0.000000215 -0.000034829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294749 RMS 0.000082679 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051135150 at pt 101 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.03718 # 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 2.543356 -1.209881 -0.287445 2 6 0 1.447858 -1.369883 0.479744 3 6 0 0.659522 -0.223783 0.963981 4 6 0 1.053506 1.123418 0.472550 5 6 0 2.295968 1.214548 -0.313011 6 6 0 2.992974 0.121364 -0.677807 7 1 0 -0.955703 0.385149 2.231677 8 1 0 3.127223 -2.058539 -0.641831 9 1 0 1.100103 -2.359325 0.777161 10 6 0 -0.366807 -0.417547 1.811725 11 6 0 0.314274 2.222500 0.697656 12 1 0 2.616459 2.217045 -0.597689 13 1 0 3.903641 0.188128 -1.270557 14 1 0 0.586806 3.205540 0.341155 15 16 0 -2.272139 -0.399278 -0.433901 16 8 0 -2.362336 1.005614 -0.485480 17 8 0 -1.877360 -1.454920 -1.276534 18 1 0 -0.650579 -1.390081 2.184843 19 1 0 -0.628392 2.216791 1.229212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467243 1.472924 0.000000 4 C 2.870806 2.524305 1.487171 0.000000 5 C 2.437152 2.833202 2.525363 1.472794 0.000000 6 C 1.458339 2.439493 2.873951 2.467584 1.346828 7 H 4.597119 3.453478 2.141682 2.770647 4.211496 8 H 1.089363 2.133646 3.469079 3.958156 3.392964 9 H 2.130161 1.090131 2.188505 3.496349 3.923154 10 C 3.674691 2.444202 1.345200 2.487016 3.777380 11 C 4.209569 3.773290 2.484839 1.343547 2.442239 12 H 3.441718 3.923334 3.496578 2.187294 1.090302 13 H 2.184333 3.394381 3.960699 3.469360 2.134255 14 H 4.870233 4.657801 3.486180 2.137827 2.704296 15 S 4.885440 3.951607 3.252616 3.768311 4.846303 16 O 5.386414 4.592628 3.569871 3.549602 4.666176 17 O 4.536637 3.761492 3.601580 4.277510 5.046891 18 H 4.043006 2.703924 2.137081 3.486191 4.658916 19 H 4.909411 4.211502 2.772268 2.144011 3.454681 6 7 8 9 10 6 C 0.000000 7 H 4.911897 0.000000 8 H 2.184329 5.558681 0.000000 9 H 3.442922 3.724794 2.492634 0.000000 10 C 4.216197 1.080499 4.573952 2.644362 0.000000 11 C 3.671799 2.709598 5.294734 4.649406 2.945313 12 H 2.130743 4.911364 4.306211 5.013254 4.652550 13 H 1.088634 5.993136 2.458787 4.306099 5.301323 14 H 4.042285 3.729344 5.927099 5.605470 4.024762 15 S 5.296412 3.074677 5.652388 4.084173 2.945074 16 O 5.431228 3.121945 6.288779 4.990548 3.359268 17 O 5.153960 4.067290 5.080655 3.728390 3.590997 18 H 4.873880 1.801870 4.765365 2.446608 1.079614 19 H 4.598024 2.113524 5.990316 4.912523 2.710625 11 12 13 14 15 11 C 0.000000 12 H 2.641591 0.000000 13 H 4.571224 2.495214 0.000000 14 H 1.080617 2.445003 4.764849 0.000000 15 S 3.852749 5.547104 6.259816 4.665725 0.000000 16 O 3.169363 5.125286 6.367660 3.771000 1.408730 17 O 4.714245 5.842822 6.009960 5.514428 1.407217 18 H 4.024103 5.606013 5.930552 5.103923 3.235578 19 H 1.082221 3.723791 5.559104 1.800826 3.508799 16 17 18 19 16 O 0.000000 17 O 2.629676 0.000000 18 H 3.974933 3.672918 0.000000 19 H 2.722808 4.617375 3.731387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5116325 0.6676151 0.5773811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9379822118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129784953007E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000032086 0.000023056 -0.000002750 2 6 -0.000004480 0.000014058 -0.000098116 3 6 0.000038124 0.000027741 -0.000042733 4 6 0.000086031 0.000059297 -0.000030332 5 6 0.000155207 0.000017071 0.000140901 6 6 0.000146766 -0.000031812 0.000138312 7 1 0.000012130 0.000002910 -0.000000112 8 1 -0.000000659 0.000006472 -0.000002920 9 1 -0.000000155 0.000024419 -0.000023333 10 6 0.000060928 0.000062371 -0.000013794 11 6 0.000050536 -0.000010397 -0.000144696 12 1 0.000008952 -0.000021030 0.000029407 13 1 0.000000546 -0.000009562 0.000032091 14 1 0.000004185 -0.000002445 -0.000008134 15 16 -0.000278132 -0.000117835 0.000001007 16 8 -0.000248496 -0.000105066 0.000143052 17 8 -0.000091599 0.000055782 -0.000077617 18 1 0.000002467 0.000007371 -0.000002062 19 1 0.000025562 -0.000002401 -0.000038171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278132 RMS 0.000078668 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058164879 at pt 101 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.30289 # 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 2.546494 -1.210109 -0.287737 2 6 0 1.446430 -1.369088 0.473098 3 6 0 0.662134 -0.221595 0.960673 4 6 0 1.059518 1.125144 0.470666 5 6 0 2.309328 1.215474 -0.303337 6 6 0 3.004859 0.121220 -0.667743 7 1 0 -0.947989 0.390695 2.232964 8 1 0 3.127825 -2.059559 -0.644346 9 1 0 1.092132 -2.358399 0.763064 10 6 0 -0.362518 -0.413326 1.810767 11 6 0 0.316792 2.223730 0.686164 12 1 0 2.636086 2.218073 -0.580316 13 1 0 3.920701 0.187080 -1.252563 14 1 0 0.592051 3.206523 0.331142 15 16 0 -2.280047 -0.402869 -0.433368 16 8 0 -2.376015 1.001834 -0.476991 17 8 0 -1.882264 -1.452757 -1.281619 18 1 0 -0.648439 -1.385413 2.183333 19 1 0 -0.631693 2.217729 1.207429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346954 0.000000 3 C 2.467083 1.472953 0.000000 4 C 2.870484 2.524064 1.487187 0.000000 5 C 2.437200 2.833267 2.525101 1.472842 0.000000 6 C 1.458403 2.439516 2.873608 2.467425 1.346828 7 H 4.596512 3.453580 2.141523 2.770414 4.209893 8 H 1.089349 2.133664 3.468982 3.957711 3.392943 9 H 2.130239 1.090111 2.188579 3.495944 3.923180 10 C 3.674361 2.444408 1.345114 2.486955 3.776398 11 C 4.208480 3.772244 2.484800 1.343493 2.442518 12 H 3.441811 3.923352 3.496157 2.187378 1.090272 13 H 2.184370 3.394345 3.960264 3.469272 2.134279 14 H 4.869240 4.656858 3.486145 2.137787 2.704789 15 S 4.895748 3.954984 3.260773 3.782169 4.868091 16 O 5.399963 4.597285 3.576871 3.565971 4.693425 17 O 4.545391 3.763806 3.607990 4.286043 5.064182 18 H 4.042834 2.704375 2.137047 3.486150 4.657953 19 H 4.907796 4.209880 2.772214 2.144005 3.454929 6 7 8 9 10 6 C 0.000000 7 H 4.910370 0.000000 8 H 2.184368 5.558321 0.000000 9 H 3.442999 3.725617 2.492821 0.000000 10 C 4.215208 1.080499 4.573856 2.645183 0.000000 11 C 3.671419 2.711509 5.293273 4.647900 2.946228 12 H 2.130829 4.909119 4.306280 5.013238 4.651147 13 H 1.088631 5.991202 2.458855 4.306160 5.300042 14 H 4.042092 3.730621 5.925652 5.604015 4.025394 15 S 5.315998 3.084388 5.659878 4.077639 2.951808 16 O 5.455793 3.123557 6.300190 4.985674 3.360162 17 O 5.170901 4.077191 5.086779 3.721283 3.599014 18 H 4.872901 1.801875 4.765544 2.448153 1.079587 19 H 4.597404 2.118919 5.988175 4.910191 2.712733 11 12 13 14 15 11 C 0.000000 12 H 2.642561 0.000000 13 H 4.571079 2.495413 0.000000 14 H 1.080597 2.446603 4.764984 0.000000 15 S 3.859527 5.573087 6.282388 4.675589 0.000000 16 O 3.177605 5.158592 6.396403 3.784594 1.408653 17 O 4.714295 5.863643 6.030283 5.516532 1.407134 18 H 4.024811 5.604549 5.929178 5.104439 3.236459 19 H 1.082301 3.724837 5.558721 1.800872 3.503829 16 17 18 19 16 O 0.000000 17 O 2.629873 0.000000 18 H 3.969987 3.678689 0.000000 19 H 2.712625 4.607793 3.733001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5159423 0.6642119 0.5742753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7661424691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.130190834745E-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 0.000034610 0.000024869 0.000002684 2 6 0.000002469 0.000011927 -0.000098644 3 6 0.000034455 0.000023449 -0.000045556 4 6 0.000073831 0.000062867 -0.000036485 5 6 0.000141199 0.000017982 0.000140794 6 6 0.000143950 -0.000030446 0.000140135 7 1 0.000011219 0.000002310 -0.000000679 8 1 0.000000417 0.000006208 -0.000002348 9 1 0.000001253 0.000024335 -0.000023277 10 6 0.000056626 0.000053755 -0.000018149 11 6 0.000038690 -0.000026380 -0.000157461 12 1 0.000006676 -0.000021009 0.000029385 13 1 -0.000001808 -0.000009436 0.000033610 14 1 0.000002617 -0.000003106 -0.000009505 15 16 -0.000263954 -0.000105165 0.000010885 16 8 -0.000220751 -0.000095156 0.000149656 17 8 -0.000092249 0.000061232 -0.000071620 18 1 0.000002445 0.000006294 -0.000002254 19 1 0.000028304 -0.000004531 -0.000041172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263954 RMS 0.000075627 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064881524 at pt 101 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.56861 # 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 2.550073 -1.210195 -0.287729 2 6 0 1.445269 -1.368397 0.466365 3 6 0 0.664568 -0.219738 0.957043 4 6 0 1.064984 1.126572 0.468290 5 6 0 2.322347 1.216385 -0.293532 6 6 0 3.016877 0.121245 -0.657192 7 1 0 -0.940650 0.395594 2.233789 8 1 0 3.129246 -2.060245 -0.646371 9 1 0 1.084634 -2.357584 0.748752 10 6 0 -0.358421 -0.409634 1.809414 11 6 0 0.318250 2.224361 0.673402 12 1 0 2.655102 2.219110 -0.562676 13 1 0 3.938051 0.186366 -1.233651 14 1 0 0.595933 3.206923 0.319695 15 16 0 -2.287815 -0.406154 -0.432537 16 8 0 -2.388555 0.998387 -0.467851 17 8 0 -1.887355 -1.450231 -1.286553 18 1 0 -0.646246 -1.381309 2.181514 19 1 0 -0.636239 2.217757 1.183778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466899 1.472982 0.000000 4 C 2.870111 2.523786 1.487200 0.000000 5 C 2.437249 2.833338 2.524801 1.472889 0.000000 6 C 1.458472 2.439542 2.873218 2.467242 1.346830 7 H 4.595841 3.453703 2.141364 2.770177 4.208111 8 H 1.089335 2.133685 3.468867 3.957203 3.392917 9 H 2.130329 1.090088 2.188658 3.495482 3.923206 10 C 3.673995 2.444648 1.345029 2.486890 3.775292 11 C 4.207253 3.771067 2.484755 1.343436 2.442823 12 H 3.441912 3.923370 3.495676 2.187466 1.090240 13 H 2.184408 3.394305 3.959767 3.469166 2.134306 14 H 4.868117 4.655797 3.486106 2.137744 2.705327 15 S 4.906385 3.958517 3.268371 3.794997 4.889330 16 O 5.412977 4.601374 3.582696 3.580464 4.719164 17 O 4.554781 3.766405 3.613882 4.293681 5.081193 18 H 4.042634 2.704873 2.137009 3.486103 4.656867 19 H 4.905993 4.208071 2.772163 2.144006 3.455202 6 7 8 9 10 6 C 0.000000 7 H 4.908672 0.000000 8 H 2.184409 5.557925 0.000000 9 H 3.443085 3.726540 2.493034 0.000000 10 C 4.214097 1.080499 4.573753 2.646114 0.000000 11 C 3.670990 2.713674 5.291630 4.646207 2.947259 12 H 2.130928 4.906614 4.306356 5.013217 4.649562 13 H 1.088627 5.989044 2.458928 4.306228 5.298598 14 H 4.041867 3.732079 5.924021 5.602380 4.026108 15 S 5.335577 3.093049 5.668007 4.071479 2.957857 16 O 5.479409 3.123884 6.311357 4.980533 3.360046 17 O 5.188171 4.086090 5.093941 3.714629 3.606313 18 H 4.871795 1.801886 4.765735 2.449870 1.079562 19 H 4.596715 2.124963 5.985785 4.907585 2.715103 11 12 13 14 15 11 C 0.000000 12 H 2.643633 0.000000 13 H 4.570912 2.495639 0.000000 14 H 1.080576 2.448373 4.765124 0.000000 15 S 3.864490 5.598337 6.305100 4.683608 0.000000 16 O 3.183122 5.190147 6.424311 3.795396 1.408592 17 O 4.712615 5.884044 6.051166 5.516868 1.407057 18 H 4.025607 5.602901 5.927625 5.105023 3.237119 19 H 1.082394 3.725993 5.558295 1.800927 3.496439 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 3.964560 3.684100 0.000000 19 H 2.699139 4.595863 3.734817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207911 0.6609512 0.5713099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6128733717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.130584671667E-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 0.000037078 0.000026095 0.000008126 2 6 0.000009390 0.000009999 -0.000098932 3 6 0.000031353 0.000019753 -0.000048330 4 6 0.000062519 0.000066572 -0.000042103 5 6 0.000128323 0.000018724 0.000140489 6 6 0.000141413 -0.000028469 0.000141867 7 1 0.000010260 0.000001875 -0.000001211 8 1 0.000001398 0.000005850 -0.000001749 9 1 0.000002500 0.000023881 -0.000023077 10 6 0.000052409 0.000045837 -0.000022514 11 6 0.000029120 -0.000041483 -0.000168935 12 1 0.000004700 -0.000020635 0.000029176 13 1 -0.000003975 -0.000009170 0.000034919 14 1 0.000001321 -0.000003760 -0.000010760 15 16 -0.000251963 -0.000093575 0.000019813 16 8 -0.000195970 -0.000086425 0.000155833 17 8 -0.000093212 0.000066152 -0.000066496 18 1 0.000002417 0.000005302 -0.000002460 19 1 0.000030919 -0.000006522 -0.000043656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251963 RMS 0.000073401 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070806932 at pt 101 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.83434 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 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 2.557626 -1.160470 -0.211149 2 6 0 1.468544 -1.391782 0.561792 3 6 0 0.531128 -0.325885 0.897120 4 6 0 0.802604 1.003706 0.370020 5 6 0 1.974938 1.182709 -0.477168 6 6 0 2.820174 0.158191 -0.745541 7 1 0 -1.201476 0.136388 2.108801 8 1 0 3.261273 -1.956409 -0.455729 9 1 0 1.256087 -2.383842 0.958958 10 6 0 -0.648510 -0.611834 1.552176 11 6 0 -0.104953 2.022024 0.532780 12 1 0 2.149299 2.181098 -0.879150 13 1 0 3.703682 0.290617 -1.366086 14 1 0 -0.039839 2.945007 -0.031347 15 16 0 -2.019430 -0.269319 -0.262378 16 8 0 -1.709331 1.146975 -0.421516 17 8 0 -1.774346 -1.369983 -1.137792 18 1 0 -0.876562 -1.619171 1.877853 19 1 0 -0.842592 2.051207 1.328404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355375 0.000000 3 C 2.455909 1.458537 0.000000 4 C 2.846316 2.493715 1.455797 0.000000 5 C 2.429152 2.822034 2.499823 1.457443 0.000000 6 C 1.446850 2.436891 2.858741 2.455598 1.355022 7 H 4.603787 3.443479 2.164205 2.791403 4.227485 8 H 1.090164 2.137295 3.455792 3.935631 3.392518 9 H 2.135367 1.089524 2.182791 3.468137 3.911456 10 C 3.699949 2.463960 1.379279 2.472487 3.771088 11 C 4.215569 3.759096 2.459678 1.373725 2.459754 12 H 3.432060 3.912188 3.472547 2.181804 1.090308 13 H 2.180133 3.397502 3.945539 3.455259 2.138822 14 H 4.861491 4.629770 3.447722 2.153939 2.713628 15 S 4.663283 3.755681 2.802317 3.159809 4.255525 16 O 4.855458 4.184623 2.987937 2.637588 3.684863 17 O 4.434923 3.661338 3.247494 3.814258 4.583645 18 H 4.045736 2.698748 2.148492 3.460150 4.639796 19 H 4.924081 4.217015 2.779150 2.173114 3.457290 6 7 8 9 10 6 C 0.000000 7 H 4.931674 0.000000 8 H 2.179470 5.556324 0.000000 9 H 3.437094 3.703149 2.490945 0.000000 10 C 4.231337 1.084177 4.596299 2.668222 0.000000 11 C 3.696531 2.691064 5.304389 4.630951 2.876079 12 H 2.135434 4.933192 4.305199 5.001515 4.641073 13 H 1.087749 6.013252 2.464467 4.306887 5.317165 14 H 4.056611 3.717253 5.924636 5.572859 3.940703 15 S 4.882415 2.540893 5.547024 4.085569 2.299857 16 O 4.647483 2.771589 5.859954 4.813115 2.848545 17 O 4.857859 3.624596 5.115327 3.822014 3.013009 18 H 4.868990 1.800249 4.762458 2.444847 1.082959 19 H 4.615258 2.098653 6.007147 4.920426 2.679464 11 12 13 14 15 11 C 0.000000 12 H 2.664677 0.000000 13 H 4.594470 2.495422 0.000000 14 H 1.083686 2.468736 4.779254 0.000000 15 S 3.089943 4.874757 5.855399 3.782069 0.000000 16 O 2.061655 4.020928 5.561139 2.484422 1.458552 17 O 4.133206 5.298308 5.728743 4.780363 1.427542 18 H 3.957639 5.585602 5.928664 5.017656 2.776479 19 H 1.085348 3.720427 5.570328 1.814445 3.049651 16 17 18 19 16 O 0.000000 17 O 2.617700 0.000000 18 H 3.692176 3.156299 0.000000 19 H 2.151997 4.319123 3.711431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6665796 0.8141087 0.6909389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4311553477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= -0.018718 -0.009107 -0.006757 Rot= 0.999990 0.002503 -0.001694 -0.003145 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558628054307E-02 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.01D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143671 0.000234090 -0.000061480 2 6 -0.000195954 0.000169113 0.000188686 3 6 0.000316800 0.000141761 -0.000560805 4 6 0.000170068 -0.000759784 -0.000282344 5 6 -0.000410748 0.000041014 0.000196873 6 6 0.000028126 -0.000186968 0.000128670 7 1 0.000093160 -0.000096613 0.000032636 8 1 -0.000000950 0.000005496 0.000008546 9 1 -0.000000489 0.000009687 0.000006815 10 6 -0.001609138 0.000021848 -0.001456439 11 6 -0.002464816 -0.000908564 -0.001315216 12 1 -0.000024682 -0.000004567 0.000004037 13 1 -0.000003469 0.000014721 0.000013657 14 1 -0.000157509 -0.000122242 -0.000122957 15 16 0.001241134 -0.000241902 0.001978183 16 8 0.002460117 0.001301688 0.001177640 17 8 0.000266093 0.000309915 0.000138266 18 1 -0.000048829 0.000002847 -0.000087240 19 1 0.000197414 0.000068461 0.000012473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464816 RMS 0.000723859 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 = 0.000006019 at pt 27 Maximum DWI gradient std dev = 0.073962802 at pt 40 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.26579 # 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 2.558272 -1.159114 -0.211195 2 6 0 1.467789 -1.390495 0.562843 3 6 0 0.531943 -0.325290 0.893570 4 6 0 0.801843 0.999324 0.367890 5 6 0 1.972460 1.182513 -0.475935 6 6 0 2.820138 0.157557 -0.744567 7 1 0 -1.197841 0.134153 2.113882 8 1 0 3.261114 -1.956096 -0.454930 9 1 0 1.255891 -2.382680 0.959727 10 6 0 -0.660248 -0.611597 1.538719 11 6 0 -0.122942 2.012879 0.521050 12 1 0 2.147014 2.180773 -0.877941 13 1 0 3.703512 0.292249 -1.364693 14 1 0 -0.060530 2.932320 -0.049919 15 16 0 -2.015322 -0.269162 -0.256012 16 8 0 -1.693724 1.153614 -0.413571 17 8 0 -1.772610 -1.368115 -1.137041 18 1 0 -0.882880 -1.619539 1.867060 19 1 0 -0.837411 2.053288 1.337841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357139 0.000000 3 C 2.453931 1.455971 0.000000 4 C 2.842400 2.488519 1.450444 0.000000 5 C 2.428267 2.820305 2.494815 1.454628 0.000000 6 C 1.444535 2.436110 2.855253 2.453497 1.356929 7 H 4.602924 3.440328 2.166195 2.792086 4.225756 8 H 1.090217 2.138172 3.453455 3.931864 3.392924 9 H 2.136439 1.089426 2.182047 3.463291 3.909629 10 C 3.704166 2.467298 1.385463 2.470550 3.769458 11 C 4.217420 3.757011 2.456559 1.380572 2.464588 12 H 3.430529 3.910391 3.468005 2.181147 1.090230 13 H 2.179125 3.397864 3.942075 3.452750 2.139860 14 H 4.860449 4.625793 3.442850 2.157480 2.715945 15 S 4.659591 3.749663 2.795219 3.151940 4.249486 16 O 4.844496 4.173852 2.974789 2.619607 3.666828 17 O 4.433668 3.659274 3.243737 3.807544 4.579117 18 H 4.046315 2.697979 2.150462 3.456045 4.636171 19 H 4.924399 4.215948 2.780313 2.176878 3.455924 6 7 8 9 10 6 C 0.000000 7 H 4.931068 0.000000 8 H 2.178503 5.554297 0.000000 9 H 3.435737 3.699638 2.490813 0.000000 10 C 4.232975 1.084418 4.599934 2.672743 0.000000 11 C 3.702125 2.687403 5.306329 4.627587 2.865698 12 H 2.136419 4.932313 4.305094 4.999623 4.638782 13 H 1.087680 6.012382 2.465449 4.306858 5.318753 14 H 4.059568 3.715542 5.924015 5.567906 3.929730 15 S 4.878775 2.539160 5.543112 4.079928 2.274763 16 O 4.634289 2.770058 5.849993 4.805367 2.827628 17 O 4.855413 3.627074 5.113645 3.820680 2.994889 18 H 4.867341 1.798765 4.762100 2.445400 1.083199 19 H 4.616047 2.101245 6.007253 4.919624 2.678311 11 12 13 14 15 11 C 0.000000 12 H 2.671716 0.000000 13 H 4.599820 2.495222 0.000000 14 H 1.084099 2.474610 4.781904 0.000000 15 S 3.064741 4.869704 5.852300 3.756750 0.000000 16 O 2.019705 4.002745 5.547678 2.442000 1.467154 17 O 4.111179 5.293882 5.726826 4.754660 1.429272 18 H 3.947621 5.581904 5.927406 5.007044 2.759235 19 H 1.085931 3.719239 5.570002 1.817174 3.053132 16 17 18 19 16 O 0.000000 17 O 2.624642 0.000000 18 H 3.680913 3.143160 0.000000 19 H 2.147122 4.325002 3.711037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6748340 0.8172203 0.6928290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7644766066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= -0.000220 -0.000117 -0.000111 Rot= 1.000000 0.000021 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.622015096081E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295406 0.000490210 -0.000111525 2 6 -0.000361933 0.000414947 0.000403764 3 6 0.000612041 0.000244241 -0.001211264 4 6 0.000146590 -0.001590120 -0.000681150 5 6 -0.000841612 0.000041795 0.000472076 6 6 0.000044451 -0.000363873 0.000293424 7 1 0.000171504 -0.000135046 0.000111947 8 1 -0.000007116 0.000008632 0.000015044 9 1 -0.000005797 0.000024291 0.000014164 10 6 -0.003686239 0.000093559 -0.003668976 11 6 -0.005721409 -0.002453774 -0.003291687 12 1 -0.000052462 -0.000007929 0.000027136 13 1 -0.000006034 0.000036447 0.000029435 14 1 -0.000441098 -0.000275905 -0.000378534 15 16 0.002962999 -0.000334284 0.004795291 16 8 0.006049096 0.003042587 0.003004531 17 8 0.000653537 0.000669676 0.000284685 18 1 -0.000123011 -0.000008395 -0.000216644 19 1 0.000311088 0.000102941 0.000108282 ------------------------------------------------------------------- Cartesian Forces: Max 0.006049096 RMS 0.001736629 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 = 0.000004402 at pt 68 Maximum DWI gradient std dev = 0.038808502 at pt 20 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 = 0.53152 # 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 2.559074 -1.157653 -0.211432 2 6 0 1.466943 -1.389116 0.564013 3 6 0 0.533391 -0.324576 0.889854 4 6 0 0.801642 0.994604 0.365738 5 6 0 1.970029 1.182428 -0.474409 6 6 0 2.820206 0.156616 -0.743603 7 1 0 -1.192859 0.131666 2.120259 8 1 0 3.260774 -1.955939 -0.454411 9 1 0 1.255584 -2.381557 0.960260 10 6 0 -0.672063 -0.611182 1.525764 11 6 0 -0.141575 2.003823 0.509354 12 1 0 2.144960 2.180420 -0.876667 13 1 0 3.703215 0.293751 -1.363611 14 1 0 -0.079215 2.920756 -0.066603 15 16 0 -2.011585 -0.269406 -0.249889 16 8 0 -1.678232 1.161280 -0.405703 17 8 0 -1.770919 -1.366639 -1.136441 18 1 0 -0.887878 -1.619645 1.857985 19 1 0 -0.830624 2.056682 1.347799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359280 0.000000 3 C 2.451579 1.452906 0.000000 4 C 2.837940 2.482752 1.444608 0.000000 5 C 2.427367 2.818555 2.489218 1.451294 0.000000 6 C 1.441770 2.435256 2.851184 2.451012 1.359248 7 H 4.601753 3.436455 2.168408 2.793034 4.223774 8 H 1.090266 2.139230 3.450653 3.927553 3.393489 9 H 2.137730 1.089322 2.181213 3.458031 3.907774 10 C 3.709007 2.470929 1.392711 2.469011 3.768074 11 C 4.219949 3.755310 2.453936 1.388815 2.470091 12 H 3.428814 3.908562 3.463056 2.180420 1.090138 13 H 2.177877 3.398337 3.938048 3.449778 2.141112 14 H 4.859523 4.622042 3.438354 2.161687 2.717994 15 S 4.656328 3.743841 2.789079 3.144991 4.243994 16 O 4.834248 4.163771 2.962687 2.602437 3.648969 17 O 4.432624 3.657294 3.240619 3.801327 4.575011 18 H 4.046901 2.696792 2.152786 3.451895 4.632420 19 H 4.924754 4.215050 2.782200 2.180996 3.453754 6 7 8 9 10 6 C 0.000000 7 H 4.930215 0.000000 8 H 2.177297 5.551744 0.000000 9 H 3.434169 3.695506 2.490628 0.000000 10 C 4.235031 1.084655 4.603984 2.677657 0.000000 11 C 3.708668 2.684248 5.308911 4.624600 2.855304 12 H 2.137626 4.931530 4.304975 4.997692 4.636846 13 H 1.087622 6.011253 2.466476 4.306803 5.320757 14 H 4.062689 3.715049 5.923518 5.563331 3.919399 15 S 4.875598 2.539444 5.539313 4.074314 2.250350 16 O 4.621631 2.770592 5.840651 4.798419 2.807947 17 O 4.853150 3.631139 5.111788 3.819154 2.977505 18 H 4.865517 1.796912 4.761469 2.445578 1.083487 19 H 4.616575 2.105610 6.007380 4.919391 2.678490 11 12 13 14 15 11 C 0.000000 12 H 2.679642 0.000000 13 H 4.605948 2.494954 0.000000 14 H 1.084611 2.480172 4.784366 0.000000 15 S 3.039895 4.865323 5.849484 3.734272 0.000000 16 O 1.976999 3.984626 5.534452 2.401583 1.477250 17 O 4.089428 5.289917 5.724915 4.731614 1.431019 18 H 3.937676 5.578255 5.926037 4.997321 2.743902 19 H 1.086541 3.717211 5.569144 1.819828 3.059079 16 17 18 19 16 O 0.000000 17 O 2.633049 0.000000 18 H 3.671851 3.132150 0.000000 19 H 2.143584 4.332982 3.712000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6825434 0.8201467 0.6945563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0714911237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= -0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749441620928E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-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=9.71D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534393 0.000849272 -0.000226046 2 6 -0.000580980 0.000767951 0.000715489 3 6 0.001091930 0.000374863 -0.002091424 4 6 0.000253464 -0.002701193 -0.001207700 5 6 -0.001381321 0.000057938 0.000924087 6 6 0.000096584 -0.000673227 0.000513329 7 1 0.000295430 -0.000190634 0.000245492 8 1 -0.000019725 0.000007899 0.000017649 9 1 -0.000014016 0.000045649 0.000019903 10 6 -0.006430135 0.000271151 -0.006564051 11 6 -0.010313217 -0.004616288 -0.006022355 12 1 -0.000087933 -0.000015928 0.000053477 13 1 -0.000014469 0.000062502 0.000040049 14 1 -0.000765398 -0.000471769 -0.000666708 15 16 0.004988912 -0.000792713 0.008413709 16 8 0.010884310 0.005870007 0.005496080 17 8 0.001168259 0.000964472 0.000423603 18 1 -0.000198316 -0.000001535 -0.000367180 19 1 0.000492229 0.000191583 0.000282596 ------------------------------------------------------------------- Cartesian Forces: Max 0.010884310 RMS 0.003114391 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 = 0.000004744 at pt 68 Maximum DWI gradient std dev = 0.017208230 at pt 11 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.79729 # 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 2.560022 -1.156108 -0.211829 2 6 0 1.466008 -1.387680 0.565297 3 6 0 0.535337 -0.323872 0.886031 4 6 0 0.801951 0.989704 0.363539 5 6 0 1.967635 1.182465 -0.472655 6 6 0 2.820369 0.155407 -0.742647 7 1 0 -1.187007 0.128936 2.127277 8 1 0 3.260295 -1.955910 -0.454107 9 1 0 1.255239 -2.380497 0.960628 10 6 0 -0.683863 -0.610643 1.513315 11 6 0 -0.160732 1.994869 0.497716 12 1 0 2.143073 2.180040 -0.875450 13 1 0 3.702804 0.295134 -1.362824 14 1 0 -0.096093 2.910265 -0.081572 15 16 0 -2.008177 -0.270003 -0.244003 16 8 0 -1.662865 1.169833 -0.397887 17 8 0 -1.769264 -1.365481 -1.135935 18 1 0 -0.892008 -1.619571 1.850090 19 1 0 -0.822435 2.061181 1.357844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361770 0.000000 3 C 2.448931 1.449382 0.000000 4 C 2.833085 2.476618 1.438598 0.000000 5 C 2.426495 2.816846 2.483255 1.447479 0.000000 6 C 1.438618 2.434364 2.846695 2.448205 1.361947 7 H 4.600324 3.431967 2.170759 2.794216 4.221532 8 H 1.090304 2.140451 3.447450 3.922835 3.394217 9 H 2.139215 1.089218 2.180259 3.452570 3.905958 10 C 3.714357 2.474767 1.400775 2.467942 3.766929 11 C 4.223104 3.753997 2.451909 1.398255 2.476200 12 H 3.426970 3.906764 3.457920 2.179588 1.090036 13 H 2.176429 3.398937 3.933620 3.446405 2.142561 14 H 4.858735 4.618543 3.434327 2.166371 2.719782 15 S 4.653457 3.738199 2.783764 3.138915 4.238989 16 O 4.824665 4.154329 2.951557 2.586026 3.631292 17 O 4.431763 3.655362 3.237974 3.795585 4.571256 18 H 4.047569 2.695312 2.155356 3.447846 4.628618 19 H 4.925021 4.214231 2.784713 2.185254 3.450704 6 7 8 9 10 6 C 0.000000 7 H 4.929120 0.000000 8 H 2.175879 5.548749 0.000000 9 H 3.432432 3.690920 2.490381 0.000000 10 C 4.237433 1.084933 4.608348 2.682902 0.000000 11 C 3.716057 2.681495 5.312065 4.622022 2.844961 12 H 2.139043 4.930805 4.304857 4.995792 4.635266 13 H 1.087582 6.009881 2.467545 4.306740 5.323106 14 H 4.065958 3.715494 5.923156 5.559177 3.909723 15 S 4.872830 2.540953 5.535632 4.068809 2.226659 16 O 4.609480 2.772428 5.831889 4.792258 2.789485 17 O 4.851031 3.636050 5.109790 3.817520 2.960811 18 H 4.863597 1.794752 4.760679 2.445572 1.083825 19 H 4.616714 2.111518 6.007400 4.919655 2.679928 11 12 13 14 15 11 C 0.000000 12 H 2.688381 0.000000 13 H 4.612767 2.494627 0.000000 14 H 1.085220 2.485425 4.786662 0.000000 15 S 3.015435 4.861514 5.846917 3.714371 0.000000 16 O 1.933699 3.966580 5.521468 2.363035 1.488639 17 O 4.067941 5.286299 5.722993 4.710964 1.432723 18 H 3.927830 5.574705 5.924627 4.988408 2.729906 19 H 1.087230 3.714293 5.567651 1.822206 3.066972 16 17 18 19 16 O 0.000000 17 O 2.642698 0.000000 18 H 3.664476 3.122576 0.000000 19 H 2.140891 4.342515 3.714172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6897352 0.8229046 0.6961290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3559171944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= -0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959803071282E-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=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=9.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000885980 0.001323079 -0.000412781 2 6 -0.000871847 0.001210910 0.001141996 3 6 0.001816533 0.000463135 -0.003190112 4 6 0.000528884 -0.004057895 -0.001904828 5 6 -0.002021996 0.000127731 0.001556677 6 6 0.000190087 -0.001147854 0.000789304 7 1 0.000468304 -0.000263602 0.000432811 8 1 -0.000039676 0.000002788 0.000014930 9 1 -0.000024364 0.000068845 0.000021143 10 6 -0.009759344 0.000514684 -0.009951328 11 6 -0.016165815 -0.007283790 -0.009407569 12 1 -0.000127849 -0.000027298 0.000081126 13 1 -0.000029659 0.000091438 0.000043215 14 1 -0.001097256 -0.000680487 -0.000955209 15 16 0.007137455 -0.001761185 0.012677491 16 8 0.016818206 0.009903405 0.008535333 17 8 0.001800790 0.001164700 0.000542954 18 1 -0.000264688 0.000008021 -0.000516854 19 1 0.000756254 0.000343374 0.000501701 ------------------------------------------------------------------- Cartesian Forces: Max 0.016818206 RMS 0.004819644 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 = 0.000003837 at pt 69 Maximum DWI gradient std dev = 0.009237021 at pt 15 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06308 # 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 2.561099 -1.154504 -0.212339 2 6 0 1.465007 -1.386222 0.566678 3 6 0 0.537597 -0.323317 0.882174 4 6 0 0.802614 0.984805 0.361232 5 6 0 1.965279 1.182622 -0.470725 6 6 0 2.820606 0.153990 -0.741689 7 1 0 -1.180626 0.125981 2.134480 8 1 0 3.259705 -1.955982 -0.453967 9 1 0 1.254899 -2.379526 0.960864 10 6 0 -0.695543 -0.610036 1.501325 11 6 0 -0.180287 1.985961 0.486115 12 1 0 2.141318 2.179649 -0.874319 13 1 0 3.702293 0.296428 -1.362288 14 1 0 -0.111403 2.900724 -0.095026 15 16 0 -2.005048 -0.270894 -0.238300 16 8 0 -1.647590 1.179152 -0.390121 17 8 0 -1.767623 -1.364561 -1.135496 18 1 0 -0.895564 -1.619415 1.842987 19 1 0 -0.813100 2.066552 1.367515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364543 0.000000 3 C 2.446097 1.445474 0.000000 4 C 2.828056 2.470374 1.432759 0.000000 5 C 2.425680 2.815215 2.477189 1.443286 0.000000 6 C 1.435169 2.433459 2.841986 2.445196 1.364951 7 H 4.598663 3.426972 2.173115 2.795572 4.219040 8 H 1.090322 2.141794 3.443942 3.917918 3.395093 9 H 2.140851 1.089119 2.179153 3.447150 3.904227 10 C 3.720055 2.478711 1.409323 2.467348 3.765976 11 C 4.226766 3.753013 2.450508 1.408546 2.482810 12 H 3.425056 3.905036 3.452829 2.178616 1.089927 13 H 2.174836 3.399658 3.928995 3.442751 2.144166 14 H 4.858076 4.615282 3.430825 2.171253 2.721329 15 S 4.650929 3.732724 2.779074 3.133557 4.234409 16 O 4.815664 4.145464 2.941291 2.570175 3.613769 17 O 4.431047 3.653459 3.235618 3.790229 4.567780 18 H 4.048336 2.693629 2.158004 3.444033 4.624835 19 H 4.925075 4.213403 2.787726 2.189363 3.446715 6 7 8 9 10 6 C 0.000000 7 H 4.927777 0.000000 8 H 2.174298 5.545374 0.000000 9 H 3.430572 3.686017 2.490057 0.000000 10 C 4.240065 1.085316 4.612887 2.688385 0.000000 11 C 3.724108 2.679051 5.315657 4.619808 2.834668 12 H 2.140635 4.930084 4.304757 4.993968 4.633984 13 H 1.087569 6.008273 2.468660 4.306681 5.325686 14 H 4.069324 3.716603 5.922904 5.555423 3.900640 15 S 4.870407 2.543081 5.532057 4.063444 2.203659 16 O 4.597753 2.775038 5.823632 4.786835 2.772211 17 O 4.849013 3.641294 5.107670 3.815825 2.944740 18 H 4.861628 1.792383 4.759783 2.445485 1.084245 19 H 4.616325 2.118757 6.007189 4.920325 2.682508 11 12 13 14 15 11 C 0.000000 12 H 2.697803 0.000000 13 H 4.620124 2.494250 0.000000 14 H 1.085937 2.490380 4.788799 0.000000 15 S 2.991308 4.858192 5.844566 3.696698 0.000000 16 O 1.889896 3.948577 5.508681 2.326104 1.501153 17 O 4.046636 5.282940 5.721041 4.692366 1.434378 18 H 3.918094 5.571291 5.923220 4.980207 2.716839 19 H 1.088032 3.710416 5.565424 1.824074 3.076205 16 17 18 19 16 O 0.000000 17 O 2.653388 0.000000 18 H 3.658455 3.113968 0.000000 19 H 2.138489 4.353013 3.717423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6964607 0.8255225 0.6975656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6227078808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.126688870464E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.48D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001326787 0.001856844 -0.000639036 2 6 -0.001202743 0.001677381 0.001648093 3 6 0.002637755 0.000379475 -0.004372345 4 6 0.000887048 -0.005420333 -0.002779314 5 6 -0.002697142 0.000267511 0.002304902 6 6 0.000316076 -0.001728700 0.001105923 7 1 0.000659727 -0.000351787 0.000623989 8 1 -0.000064327 -0.000006344 0.000007905 9 1 -0.000032231 0.000088767 0.000018502 10 6 -0.013289742 0.000768237 -0.013481192 11 6 -0.022725147 -0.010248658 -0.013152790 12 1 -0.000167875 -0.000039166 0.000106493 13 1 -0.000050582 0.000121723 0.000039119 14 1 -0.001403413 -0.000875821 -0.001213871 15 16 0.009219748 -0.003147616 0.017245644 16 8 0.023330194 0.014795651 0.011838986 17 8 0.002510599 0.001308625 0.000658525 18 1 -0.000330278 0.000015334 -0.000668170 19 1 0.001075545 0.000538879 0.000708637 ------------------------------------------------------------------- Cartesian Forces: Max 0.023330194 RMS 0.006700311 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 = 0.000001520 at pt 71 Maximum DWI gradient std dev = 0.005915142 at pt 12 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32889 # 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 2.562280 -1.152876 -0.212907 2 6 0 1.463976 -1.384778 0.568130 3 6 0 0.539953 -0.323038 0.878355 4 6 0 0.803429 0.980095 0.358764 5 6 0 1.962975 1.182888 -0.468674 6 6 0 2.820895 0.152446 -0.740715 7 1 0 -1.174069 0.122829 2.141425 8 1 0 3.259038 -1.956130 -0.453941 9 1 0 1.254607 -2.378660 0.961007 10 6 0 -0.707006 -0.609407 1.489694 11 6 0 -0.200104 1.976997 0.474506 12 1 0 2.139660 2.179268 -0.873268 13 1 0 3.701703 0.297671 -1.361946 14 1 0 -0.125447 2.891938 -0.107227 15 16 0 -2.002126 -0.272006 -0.232703 16 8 0 -1.632352 1.189098 -0.382394 17 8 0 -1.765973 -1.363784 -1.135092 18 1 0 -0.898861 -1.619263 1.836266 19 1 0 -0.802929 2.072524 1.376380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367504 0.000000 3 C 2.443213 1.441302 0.000000 4 C 2.823106 2.464302 1.427428 0.000000 5 C 2.424948 2.813693 2.471293 1.438863 0.000000 6 C 1.431547 2.432563 2.837282 2.442136 1.368154 7 H 4.596804 3.421611 2.175320 2.797014 4.216324 8 H 1.090315 2.143202 3.440265 3.913045 3.396090 9 H 2.142576 1.089031 2.177875 3.442019 3.902614 10 C 3.725914 2.482669 1.417974 2.467172 3.765146 11 C 4.230769 3.752261 2.449682 1.419256 2.489802 12 H 3.423136 3.903409 3.448011 2.177482 1.089810 13 H 2.173168 3.400478 3.924397 3.438973 2.145861 14 H 4.857526 4.612231 3.427856 2.176028 2.722683 15 S 4.648669 3.727393 2.774747 3.128695 4.230180 16 O 4.807130 4.137098 2.931715 2.554609 3.596368 17 O 4.430427 3.651573 3.233329 3.785130 4.564505 18 H 4.049213 2.691868 2.160551 3.440563 4.621137 19 H 4.924801 4.212490 2.791071 2.193018 3.441788 6 7 8 9 10 6 C 0.000000 7 H 4.926191 0.000000 8 H 2.172625 5.541699 0.000000 9 H 3.428646 3.680937 2.489649 0.000000 10 C 4.242786 1.085850 4.617454 2.694009 0.000000 11 C 3.732585 2.676783 5.319508 4.617858 2.824366 12 H 2.142349 4.929312 4.304690 4.992252 4.632904 13 H 1.087584 6.006441 2.469827 4.306639 5.328354 14 H 4.072721 3.718065 5.922728 5.552015 3.892015 15 S 4.868241 2.545203 5.528568 4.058231 2.181245 16 O 4.586334 2.777879 5.815778 4.782065 2.756011 17 O 4.847045 3.646359 5.105446 3.814120 2.929164 18 H 4.859668 1.789901 4.758849 2.445441 1.084772 19 H 4.615290 2.127052 6.006638 4.921283 2.686037 11 12 13 14 15 11 C 0.000000 12 H 2.707749 0.000000 13 H 4.627828 2.493831 0.000000 14 H 1.086786 2.495080 4.790784 0.000000 15 S 2.967396 4.855250 5.842378 3.680789 0.000000 16 O 1.845642 3.930581 5.496027 2.290447 1.514584 17 O 4.025365 5.279747 5.719037 4.675361 1.435985 18 H 3.908419 5.568036 5.921857 4.972551 2.704243 19 H 1.088990 3.705555 5.562395 1.825242 3.086105 16 17 18 19 16 O 0.000000 17 O 2.664885 0.000000 18 H 3.653403 3.105821 0.000000 19 H 2.135807 4.363847 3.721558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7028183 0.8280408 0.6988940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8785889615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= -0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167362834403E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001790713 0.002352090 -0.000839576 2 6 -0.001500871 0.002075589 0.002157748 3 6 0.003288218 0.000027454 -0.005443134 4 6 0.001129553 -0.006470486 -0.003780225 5 6 -0.003297537 0.000462808 0.003050670 6 6 0.000450035 -0.002285982 0.001433746 7 1 0.000824781 -0.000445255 0.000759761 8 1 -0.000088878 -0.000017928 -0.000000840 9 1 -0.000032578 0.000100768 0.000014486 10 6 -0.016484743 0.000973927 -0.016759825 11 6 -0.029080702 -0.013234848 -0.016818705 12 1 -0.000202824 -0.000047801 0.000127234 13 1 -0.000074378 0.000151576 0.000030600 14 1 -0.001652130 -0.001036965 -0.001417109 15 16 0.011074693 -0.004679235 0.021687400 16 8 0.029628866 0.019857364 0.014998901 17 8 0.003237675 0.001463391 0.000787952 18 1 -0.000405684 0.000015883 -0.000825891 19 1 0.001395792 0.000737650 0.000836807 ------------------------------------------------------------------- Cartesian Forces: Max 0.029628866 RMS 0.008522847 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 = 0.000003355 at pt 27 Maximum DWI gradient std dev = 0.004611927 at pt 12 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59472 # 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 2.563534 -1.151261 -0.213481 2 6 0 1.462959 -1.383384 0.569627 3 6 0 0.542201 -0.323116 0.874620 4 6 0 0.804195 0.975715 0.356092 5 6 0 1.960746 1.183245 -0.466549 6 6 0 2.821216 0.150859 -0.739716 7 1 0 -1.167642 0.119509 2.147748 8 1 0 3.258323 -1.956335 -0.453983 9 1 0 1.254405 -2.377907 0.961101 10 6 0 -0.718189 -0.608791 1.478292 11 6 0 -0.220054 1.967868 0.462841 12 1 0 2.138076 2.178917 -0.872276 13 1 0 3.701048 0.298902 -1.361736 14 1 0 -0.138497 2.883712 -0.118440 15 16 0 -1.999335 -0.273271 -0.227130 16 8 0 -1.617112 1.199527 -0.374692 17 8 0 -1.764289 -1.363056 -1.134692 18 1 0 -0.902180 -1.619176 1.829565 19 1 0 -0.792243 2.078824 1.384091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370549 0.000000 3 C 2.440405 1.437005 0.000000 4 C 2.818460 2.458641 1.422840 0.000000 5 C 2.424318 2.812301 2.465792 1.434370 0.000000 6 C 1.427879 2.431696 2.832780 2.439172 1.371441 7 H 4.594772 3.416023 2.177230 2.798438 4.213418 8 H 1.090283 2.144617 3.436555 3.908438 3.397180 9 H 2.144324 1.088955 2.176437 3.437369 3.901142 10 C 3.731766 2.486578 1.426398 2.467315 3.764371 11 C 4.234943 3.751643 2.449327 1.429982 2.497056 12 H 3.421273 3.901904 3.443636 2.176195 1.089689 13 H 2.171497 3.401367 3.920015 3.435225 2.147575 14 H 4.857058 4.609361 3.425386 2.180437 2.723892 15 S 4.646593 3.722185 2.770513 3.124083 4.226228 16 O 4.798957 4.129165 2.922645 2.539067 3.579073 17 O 4.429846 3.649691 3.230898 3.780132 4.561354 18 H 4.050205 2.690153 2.162852 3.437484 4.617581 19 H 4.924117 4.211434 2.794569 2.195961 3.435968 6 7 8 9 10 6 C 0.000000 7 H 4.924370 0.000000 8 H 2.170938 5.537806 0.000000 9 H 3.426709 3.675802 2.489151 0.000000 10 C 4.245470 1.086554 4.621927 2.699700 0.000000 11 C 3.741255 2.674559 5.323443 4.616064 2.813975 12 H 2.144124 4.928435 4.304675 4.990670 4.631926 13 H 1.087626 6.004399 2.471055 4.306616 5.330978 14 H 4.076073 3.719619 5.922587 5.548894 3.883707 15 S 4.866245 2.546770 5.525137 4.053173 2.159254 16 O 4.575117 2.780497 5.808237 4.777863 2.740735 17 O 4.845080 3.650808 5.103134 3.812450 2.913920 18 H 4.857768 1.787383 4.757946 2.445559 1.085414 19 H 4.613534 2.136121 6.005673 4.922412 2.690285 11 12 13 14 15 11 C 0.000000 12 H 2.718061 0.000000 13 H 4.635685 2.493373 0.000000 14 H 1.087800 2.499559 4.792613 0.000000 15 S 2.943570 4.852588 5.840299 3.666207 0.000000 16 O 1.800994 3.912573 5.483449 2.255758 1.528726 17 O 4.003977 5.276636 5.716954 4.659507 1.437549 18 H 3.898733 5.564945 5.920569 4.965274 2.691693 19 H 1.090143 3.699727 5.558540 1.825603 3.096039 16 17 18 19 16 O 0.000000 17 O 2.676956 0.000000 18 H 3.648968 3.097685 0.000000 19 H 2.132343 4.374435 3.726358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7089260 0.8305010 0.7001437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1304545441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.216996085171E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.80D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002201992 0.002717504 -0.000950359 2 6 -0.001692564 0.002327088 0.002590606 3 6 0.003542590 -0.000585090 -0.006257042 4 6 0.001069637 -0.007003163 -0.004815011 5 6 -0.003727421 0.000679054 0.003675184 6 6 0.000564756 -0.002686522 0.001742686 7 1 0.000926099 -0.000532013 0.000800887 8 1 -0.000108191 -0.000029585 -0.000008136 9 1 -0.000022210 0.000102526 0.000012456 10 6 -0.018907993 0.001087034 -0.019482350 11 6 -0.034315555 -0.015940579 -0.019966314 12 1 -0.000228468 -0.000050255 0.000143218 13 1 -0.000097334 0.000179359 0.000022023 14 1 -0.001818879 -0.001150705 -0.001550016 15 16 0.012612652 -0.006050447 0.025633125 16 8 0.034914806 0.024333621 0.017608495 17 8 0.003923901 0.001697527 0.000946307 18 1 -0.000496639 0.000007150 -0.000989773 19 1 0.001658822 0.000897495 0.000844013 ------------------------------------------------------------------- Cartesian Forces: Max 0.034914806 RMS 0.010059601 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.003854633 at pt 25 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.86054 # 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 2.564838 -1.149688 -0.214016 2 6 0 1.461993 -1.382068 0.571149 3 6 0 0.544184 -0.323582 0.870978 4 6 0 0.804738 0.971732 0.353185 5 6 0 1.958604 1.183680 -0.464389 6 6 0 2.821552 0.149304 -0.738679 7 1 0 -1.161572 0.116037 2.153192 8 1 0 3.257594 -1.956578 -0.454056 9 1 0 1.254331 -2.377271 0.961185 10 6 0 -0.729077 -0.608218 1.466982 11 6 0 -0.240007 1.958505 0.451089 12 1 0 2.136553 2.178616 -0.871313 13 1 0 3.700343 0.300154 -1.361603 14 1 0 -0.150734 2.875907 -0.128885 15 16 0 -1.996604 -0.274630 -0.221496 16 8 0 -1.601858 1.210315 -0.367018 17 8 0 -1.762542 -1.362295 -1.134267 18 1 0 -0.905740 -1.619197 1.822601 19 1 0 -0.781332 2.085218 1.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373591 0.000000 3 C 2.437766 1.432712 0.000000 4 C 2.814265 2.453542 1.419097 0.000000 5 C 2.423801 2.811054 2.460818 1.429949 0.000000 6 C 1.424273 2.430874 2.828607 2.436410 1.374717 7 H 4.592588 3.410319 2.178748 2.799753 4.210355 8 H 1.090230 2.145994 3.432926 3.904246 3.398338 9 H 2.146040 1.088889 2.174876 3.433310 3.899825 10 C 3.737488 2.490411 1.434375 2.467666 3.763604 11 C 4.239148 3.751086 2.449323 1.440416 2.504464 12 H 3.419514 3.900539 3.439798 2.174786 1.089565 13 H 2.169877 3.402295 3.915967 3.431623 2.149247 14 H 4.856644 4.606658 3.423356 2.184308 2.724978 15 S 4.644625 3.717069 2.766135 3.119487 4.222480 16 O 4.791073 4.121625 2.913927 2.523355 3.561893 17 O 4.429254 3.647803 3.228145 3.775066 4.558251 18 H 4.051316 2.688591 2.164829 3.434797 4.614207 19 H 4.922970 4.210198 2.798056 2.198021 3.429326 6 7 8 9 10 6 C 0.000000 7 H 4.922327 0.000000 8 H 2.169304 5.533760 0.000000 9 H 3.424807 3.670702 2.488564 0.000000 10 C 4.248028 1.087420 4.626230 2.705418 0.000000 11 C 3.749919 2.672289 5.327323 4.614347 2.803443 12 H 2.145909 4.927422 4.304726 4.989236 4.630972 13 H 1.087687 6.002158 2.472348 4.306614 5.333459 14 H 4.079301 3.721096 5.922445 5.546021 3.875616 15 S 4.864342 2.547360 5.521742 4.048261 2.137490 16 O 4.564037 2.782581 5.800954 4.774172 2.726236 17 O 4.843071 3.654315 5.100748 3.810856 2.898824 18 H 4.855971 1.784875 4.757136 2.445939 1.086165 19 H 4.611023 2.145717 6.004255 4.923613 2.695031 11 12 13 14 15 11 C 0.000000 12 H 2.728595 0.000000 13 H 4.643525 2.492878 0.000000 14 H 1.089021 2.503816 4.794256 0.000000 15 S 2.919742 4.850121 5.838272 3.652629 0.000000 16 O 1.756054 3.894565 5.470916 2.221861 1.543393 17 O 3.982358 5.273532 5.714764 4.644467 1.439080 18 H 3.888984 5.562023 5.919380 4.958255 2.678839 19 H 1.091515 3.692985 5.553864 1.825126 3.105478 16 17 18 19 16 O 0.000000 17 O 2.689389 0.000000 18 H 3.644880 3.089203 0.000000 19 H 2.127734 4.384300 3.731617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148982 0.8329396 0.7013402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3842185462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= -0.000019 -0.000039 -0.000043 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) = -0.273528301056E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-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=7.04D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002508316 0.002907277 -0.000936047 2 6 -0.001739604 0.002394682 0.002895165 3 6 0.003324043 -0.001353984 -0.006776266 4 6 0.000634169 -0.007013912 -0.005786897 5 6 -0.003945157 0.000880998 0.004103939 6 6 0.000642484 -0.002852728 0.002013436 7 1 0.000947814 -0.000602896 0.000741574 8 1 -0.000118500 -0.000038781 -0.000011385 9 1 -0.000000649 0.000094389 0.000015261 10 6 -0.020370071 0.001081855 -0.021494444 11 6 -0.037779105 -0.018072793 -0.022264074 12 1 -0.000242694 -0.000045513 0.000156014 13 1 -0.000116062 0.000203910 0.000017485 14 1 -0.001888635 -0.001209509 -0.001609755 15 16 0.013804978 -0.007053922 0.028861547 16 8 0.038584079 0.027648097 0.019357569 17 8 0.004530695 0.002053056 0.001140635 18 1 -0.000600543 -0.000011647 -0.001152464 19 1 0.001824444 0.000991421 0.000728706 ------------------------------------------------------------------- Cartesian Forces: Max 0.038584079 RMS 0.011154021 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 = 0.000006623 at pt 28 Maximum DWI gradient std dev = 0.003237302 at pt 24 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.12637 # 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 2.566178 -1.148174 -0.214472 2 6 0 1.461107 -1.380856 0.572685 3 6 0 0.545798 -0.324434 0.867397 4 6 0 0.804930 0.968143 0.350011 5 6 0 1.956552 1.184179 -0.462215 6 6 0 2.821893 0.147836 -0.737586 7 1 0 -1.156017 0.112409 2.157600 8 1 0 3.256883 -1.956842 -0.454126 9 1 0 1.254423 -2.376755 0.961302 10 6 0 -0.739706 -0.607716 1.455619 11 6 0 -0.259827 1.948891 0.439238 12 1 0 2.135081 2.178385 -0.870341 13 1 0 3.699596 0.301457 -1.361490 14 1 0 -0.162235 2.868444 -0.138733 15 16 0 -1.993867 -0.276046 -0.215708 16 8 0 -1.586620 1.221352 -0.359400 17 8 0 -1.760702 -1.361424 -1.133789 18 1 0 -0.909708 -1.619364 1.815151 19 1 0 -0.770427 2.091525 1.395183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376568 0.000000 3 C 2.435348 1.428521 0.000000 4 C 2.810592 2.449071 1.416189 0.000000 5 C 2.423404 2.809962 2.456421 1.425698 0.000000 6 C 1.420802 2.430113 2.824822 2.433908 1.377915 7 H 4.590265 3.404576 2.179824 2.800888 4.207162 8 H 1.090161 2.147303 3.429455 3.900544 3.399549 9 H 2.147687 1.088833 2.173244 3.429878 3.898671 10 C 3.743016 2.494172 1.441796 2.468117 3.762816 11 C 4.243283 3.750552 2.449563 1.450358 2.511920 12 H 3.417894 3.899328 3.436517 2.173302 1.089443 13 H 2.168344 3.403240 3.912303 3.428235 2.150836 14 H 4.856252 4.604118 3.421706 2.187560 2.725922 15 S 4.642695 3.712010 2.761405 3.114693 4.218867 16 O 4.783449 4.114475 2.905459 2.507367 3.544859 17 O 4.428602 3.645886 3.224909 3.769750 4.555117 18 H 4.052552 2.687261 2.166468 3.432465 4.611041 19 H 4.921338 4.208762 2.801404 2.199119 3.421932 6 7 8 9 10 6 C 0.000000 7 H 4.920074 0.000000 8 H 2.167772 5.529611 0.000000 9 H 3.422973 3.665690 2.487893 0.000000 10 C 4.250411 1.088427 4.630333 2.711161 0.000000 11 C 3.758420 2.669942 5.331051 4.612669 2.792769 12 H 2.147665 4.926257 4.304855 4.987963 4.629994 13 H 1.087758 5.999726 2.473706 4.306630 5.335738 14 H 4.082322 3.722428 5.922265 5.543384 3.867702 15 S 4.862467 2.546661 5.518360 4.043479 2.115718 16 O 4.553071 2.783965 5.793911 4.770969 2.712388 17 O 4.840973 3.656648 5.098296 3.809368 2.883669 18 H 4.854309 1.782408 4.756468 2.446663 1.087012 19 H 4.607754 2.155658 6.002370 4.924814 2.700093 11 12 13 14 15 11 C 0.000000 12 H 2.739206 0.000000 13 H 4.651204 2.492347 0.000000 14 H 1.090482 2.507806 4.795654 0.000000 15 S 2.895893 4.847782 5.836253 3.639865 0.000000 16 O 1.710998 3.876601 5.458431 2.188716 1.558428 17 O 3.960458 5.270368 5.712432 4.630013 1.440584 18 H 3.879166 5.559272 5.918301 4.951444 2.665388 19 H 1.093109 3.685392 5.548396 1.823841 3.114028 16 17 18 19 16 O 0.000000 17 O 2.701983 0.000000 18 H 3.640954 3.080093 0.000000 19 H 2.121776 4.393086 3.737174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7208385 0.8353875 0.7025029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6445371853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.334278659342E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002689411 0.002922746 -0.000792599 2 6 -0.001644349 0.002282120 0.003054920 3 6 0.002689171 -0.002144458 -0.007047347 4 6 -0.000127055 -0.006640694 -0.006622415 5 6 -0.003961493 0.001043341 0.004313733 6 6 0.000678033 -0.002772014 0.002239178 7 1 0.000893943 -0.000653798 0.000601253 8 1 -0.000117778 -0.000043388 -0.000008954 9 1 0.000030368 0.000078614 0.000024611 10 6 -0.020893665 0.000948738 -0.022762719 11 6 -0.039121354 -0.019363366 -0.023500631 12 1 -0.000245301 -0.000034220 0.000167824 13 1 -0.000128245 0.000224418 0.000019939 14 1 -0.001854994 -0.001209226 -0.001601465 15 16 0.014642897 -0.007613588 0.031284008 16 8 0.040258769 0.029463847 0.020043222 17 8 0.005042255 0.002538751 0.001368504 18 1 -0.000708309 -0.000039797 -0.001302683 19 1 0.001877697 0.001011976 0.000521620 ------------------------------------------------------------------- Cartesian Forces: Max 0.040258769 RMS 0.011725395 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 = 0.000007114 at pt 19 Maximum DWI gradient std dev = 0.002856242 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.39220 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567549 -1.146723 -0.214816 2 6 0 1.460318 -1.379765 0.574233 3 6 0 0.546971 -0.325657 0.863806 4 6 0 0.804673 0.964891 0.346524 5 6 0 1.954581 1.184735 -0.460035 6 6 0 2.822235 0.146497 -0.736414 7 1 0 -1.151080 0.108593 2.160881 8 1 0 3.256223 -1.957107 -0.454160 9 1 0 1.254717 -2.376359 0.961496 10 6 0 -0.750162 -0.607320 1.444035 11 6 0 -0.279360 1.939075 0.427301 12 1 0 2.133653 2.178240 -0.869314 13 1 0 3.698820 0.302844 -1.361343 14 1 0 -0.172991 2.861295 -0.148124 15 16 0 -1.991063 -0.277497 -0.209661 16 8 0 -1.571467 1.232542 -0.351896 17 8 0 -1.758725 -1.360365 -1.133231 18 1 0 -0.914225 -1.619722 1.807015 19 1 0 -0.759689 2.097625 1.398377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379445 0.000000 3 C 2.433170 1.424500 0.000000 4 C 2.807446 2.445227 1.414039 0.000000 5 C 2.423130 2.809032 2.452592 1.421674 0.000000 6 C 1.417514 2.429421 2.821429 2.431683 1.380994 7 H 4.587806 3.398833 2.180448 2.801805 4.203857 8 H 1.090082 2.148532 3.426181 3.897341 3.400805 9 H 2.149243 1.088782 2.171596 3.427052 3.897685 10 C 3.748327 2.497889 1.448638 2.468581 3.761991 11 C 4.247276 3.750035 2.449973 1.459687 2.519303 12 H 3.416432 3.898282 3.433768 2.171788 1.089325 13 H 2.166920 3.404191 3.909023 3.425085 2.152315 14 H 4.855844 4.601749 3.420382 2.190172 2.726666 15 S 4.640747 3.706955 2.756132 3.109504 4.215319 16 O 4.776102 4.107747 2.897187 2.491078 3.528030 17 O 4.427842 3.643906 3.221026 3.763974 4.551853 18 H 4.053922 2.686222 2.167796 3.430433 4.608095 19 H 4.919218 4.207123 2.804536 2.199252 3.413844 6 7 8 9 10 6 C 0.000000 7 H 4.917620 0.000000 8 H 2.166371 5.525385 0.000000 9 H 3.421230 3.660788 2.487143 0.000000 10 C 4.252601 1.089558 4.634241 2.716962 0.000000 11 C 3.766624 2.667557 5.334562 4.611044 2.782001 12 H 2.149368 4.924936 4.305068 4.986859 4.628965 13 H 1.087834 5.997110 2.475127 4.306663 5.337789 14 H 4.085045 3.723646 5.922008 5.540996 3.859973 15 S 4.860563 2.544427 5.514969 4.038801 2.093640 16 O 4.542242 2.784607 5.787133 4.768279 2.699074 17 O 4.838728 3.657628 5.095777 3.808012 2.868200 18 H 4.852803 1.779998 4.755983 2.447797 1.087947 19 H 4.603739 2.165837 6.000025 4.925975 2.705347 11 12 13 14 15 11 C 0.000000 12 H 2.749734 0.000000 13 H 4.658585 2.491777 0.000000 14 H 1.092208 2.511431 4.796718 0.000000 15 S 2.872080 4.845521 5.834205 3.627836 0.000000 16 O 1.666097 3.858754 5.446031 2.156408 1.573693 17 O 3.938284 5.267066 5.709913 4.615994 1.442069 18 H 3.869328 5.556691 5.917342 4.944847 2.651062 19 H 1.094917 3.677003 5.542166 1.821832 3.121422 16 17 18 19 16 O 0.000000 17 O 2.714537 0.000000 18 H 3.637069 3.070096 0.000000 19 H 2.114429 4.400546 3.742932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7268444 0.8378726 0.7036462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9150372874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.396292871759E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-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 0.002747622 0.002793028 -0.000534624 2 6 -0.001433877 0.002017623 0.003075442 3 6 0.001757439 -0.002845631 -0.007149157 4 6 -0.001089257 -0.006062893 -0.007275486 5 6 -0.003812776 0.001150005 0.004313761 6 6 0.000674345 -0.002473928 0.002421095 7 1 0.000779990 -0.000685166 0.000409546 8 1 -0.000105273 -0.000041821 0.000000152 9 1 0.000067883 0.000058042 0.000041358 10 6 -0.020602076 0.000689096 -0.023311504 11 6 -0.038192785 -0.019575247 -0.023546148 12 1 -0.000237142 -0.000017833 0.000180720 13 1 -0.000132336 0.000240358 0.000031157 14 1 -0.001718201 -0.001147782 -0.001533372 15 16 0.015102308 -0.007749131 0.032881894 16 8 0.039718786 0.029622564 0.019535851 17 8 0.005459347 0.003138832 0.001619529 18 1 -0.000808030 -0.000076509 -0.001428558 19 1 0.001824034 0.000966392 0.000268343 ------------------------------------------------------------------- Cartesian Forces: Max 0.039718786 RMS 0.011742403 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= -0.0023229000 Current lowest Hessian eigenvalue = 0.0002865322 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007325 at pt 19 Maximum DWI gradient std dev = 0.002620179 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.65803 # 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 2.568961 -1.145329 -0.215011 2 6 0 1.459639 -1.378810 0.575802 3 6 0 0.547637 -0.327248 0.860092 4 6 0 0.803884 0.961877 0.342652 5 6 0 1.952667 1.185344 -0.457844 6 6 0 2.822575 0.145322 -0.735125 7 1 0 -1.146832 0.104511 2.162976 8 1 0 3.255656 -1.957346 -0.454114 9 1 0 1.255260 -2.376085 0.961822 10 6 0 -0.760584 -0.607076 1.432008 11 6 0 -0.298394 1.929171 0.415316 12 1 0 2.132261 2.178201 -0.868168 13 1 0 3.698028 0.304354 -1.361094 14 1 0 -0.182917 2.854485 -0.157187 15 16 0 -1.988129 -0.278981 -0.203208 16 8 0 -1.556524 1.243793 -0.344610 17 8 0 -1.756546 -1.359024 -1.132556 18 1 0 -0.919433 -1.620339 1.797962 19 1 0 -0.749204 2.103455 1.400006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382206 0.000000 3 C 2.431225 1.420687 0.000000 4 C 2.804783 2.441965 1.412534 0.000000 5 C 2.422978 2.808272 2.449286 1.417898 0.000000 6 C 1.414432 2.428807 2.818400 2.429707 1.383933 7 H 4.585198 3.393090 2.180630 2.802490 4.200452 8 H 1.089996 2.149676 3.423116 3.894597 3.402101 9 H 2.150699 1.088733 2.169980 3.424779 3.896872 10 C 3.753433 2.501610 1.454935 2.468982 3.761123 11 C 4.251070 3.749557 2.450515 1.468317 2.526453 12 H 3.415139 3.897409 3.431500 2.170280 1.089213 13 H 2.165613 3.405142 3.906092 3.422157 2.153669 14 H 4.855377 4.599571 3.419355 2.192163 2.727113 15 S 4.638725 3.701835 2.750099 3.103711 4.211764 16 O 4.769102 4.101518 2.889113 2.474537 3.511504 17 O 4.426914 3.641802 3.216282 3.757476 4.548330 18 H 4.055440 2.685516 2.168866 3.428643 4.605375 19 H 4.916615 4.205291 2.807423 2.198472 3.405091 6 7 8 9 10 6 C 0.000000 7 H 4.914961 0.000000 8 H 2.165119 5.521079 0.000000 9 H 3.419591 3.655978 2.486323 0.000000 10 C 4.254597 1.090806 4.637982 2.722884 0.000000 11 C 3.774398 2.665248 5.337808 4.609528 2.771251 12 H 2.151006 4.923462 4.305369 4.985932 4.627865 13 H 1.087910 5.994304 2.476609 4.306717 5.339602 14 H 4.087365 3.724869 5.921627 5.538899 3.852486 15 S 4.858584 2.540408 5.511546 4.034193 2.070856 16 O 4.531628 2.784565 5.780689 4.766174 2.686189 17 O 4.836255 3.657078 5.093176 3.806812 2.852079 18 H 4.851465 1.777654 4.755712 2.449403 1.088971 19 H 4.598986 2.176237 5.997230 4.927085 2.710744 11 12 13 14 15 11 C 0.000000 12 H 2.759970 0.000000 13 H 4.665518 2.491165 0.000000 14 H 1.094212 2.514538 4.797322 0.000000 15 S 2.848457 4.843297 5.832097 3.616561 0.000000 16 O 1.621765 3.841142 5.433793 2.125148 1.589061 17 O 3.915909 5.263524 5.707139 4.602316 1.443542 18 H 3.859589 5.554277 5.916505 4.938534 2.635533 19 H 1.096914 3.667839 5.535189 1.819225 3.127495 16 17 18 19 16 O 0.000000 17 O 2.726816 0.000000 18 H 3.633146 3.058918 0.000000 19 H 2.105818 4.406514 3.748865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7330175 0.8404246 0.7047796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1986394355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456541307547E-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=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002695861 0.002555993 -0.000182948 2 6 -0.001144216 0.001637366 0.002969976 3 6 0.000654982 -0.003390194 -0.007155673 4 6 -0.002100580 -0.005433992 -0.007716797 5 6 -0.003536591 0.001190178 0.004123943 6 6 0.000639414 -0.002005830 0.002562395 7 1 0.000625340 -0.000700257 0.000196437 8 1 -0.000080790 -0.000032871 0.000016902 9 1 0.000108584 0.000035525 0.000065689 10 6 -0.019626828 0.000309485 -0.023168624 11 6 -0.034955294 -0.018512325 -0.022320511 12 1 -0.000219238 0.000002076 0.000196295 13 1 -0.000127132 0.000251218 0.000052200 14 1 -0.001483634 -0.001025148 -0.001413972 15 16 0.015124403 -0.007527256 0.033648019 16 8 0.036840639 0.028073948 0.017753189 17 8 0.005791445 0.003823148 0.001876652 18 1 -0.000887112 -0.000121004 -0.001519216 19 1 0.001680746 0.000869938 0.000016048 ------------------------------------------------------------------- Cartesian Forces: Max 0.036840639 RMS 0.011202251 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 = 0.000007446 at pt 29 Maximum DWI gradient std dev = 0.002564466 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92384 # 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 2.570436 -1.143973 -0.215002 2 6 0 1.459080 -1.378014 0.577411 3 6 0 0.547713 -0.329236 0.856077 4 6 0 0.802474 0.958962 0.338268 5 6 0 1.950779 1.186006 -0.455625 6 6 0 2.822917 0.144348 -0.733658 7 1 0 -1.143334 0.100016 2.163818 8 1 0 3.255245 -1.957515 -0.453922 9 1 0 1.256122 -2.375938 0.962365 10 6 0 -0.771173 -0.607055 1.419231 11 6 0 -0.316607 1.919398 0.403358 12 1 0 2.130900 2.178298 -0.866807 13 1 0 3.697241 0.306046 -1.360650 14 1 0 -0.191822 2.848090 -0.166052 15 16 0 -1.984994 -0.280511 -0.196134 16 8 0 -1.542012 1.254998 -0.337723 17 8 0 -1.754057 -1.357270 -1.131719 18 1 0 -0.925509 -1.621325 1.787673 19 1 0 -0.738980 2.109015 1.400130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384848 0.000000 3 C 2.429489 1.417103 0.000000 4 C 2.802522 2.439216 1.411554 0.000000 5 C 2.422948 2.807690 2.446449 1.414361 0.000000 6 C 1.411567 2.428279 2.815687 2.427923 1.386715 7 H 4.582399 3.387303 2.180386 2.802961 4.196950 8 H 1.089907 2.150739 3.420252 3.892234 3.403433 9 H 2.152057 1.088685 2.168439 3.422988 3.896240 10 C 3.758370 2.505408 1.460748 2.469262 3.760209 11 C 4.254601 3.749171 2.451195 1.476150 2.533132 12 H 3.414019 3.896724 3.429655 2.168801 1.089109 13 H 2.164430 3.406098 3.903459 3.419400 2.154885 14 H 4.854795 4.597626 3.418634 2.193574 2.727107 15 S 4.636579 3.696556 2.743014 3.097073 4.208125 16 O 4.762599 4.095946 2.881302 2.457888 3.495461 17 O 4.425732 3.639479 3.210348 3.749886 4.544355 18 H 4.057117 2.685181 2.169734 3.427037 4.602882 19 H 4.913534 4.203297 2.810096 2.196874 3.395670 6 7 8 9 10 6 C 0.000000 7 H 4.912075 0.000000 8 H 2.164021 5.516656 0.000000 9 H 3.418067 3.651195 2.485445 0.000000 10 C 4.256409 1.092182 4.641604 2.729029 0.000000 11 C 3.781564 2.663240 5.340741 4.608240 2.760723 12 H 2.152572 4.921844 4.305761 4.985195 4.626682 13 H 1.087983 5.991284 2.478150 4.306797 5.341181 14 H 4.089138 3.726336 5.921062 5.537177 3.845360 15 S 4.856486 2.534278 5.508076 4.029611 2.046802 16 O 4.521384 2.783996 5.774722 4.764816 2.673635 17 O 4.833426 3.654754 5.090462 3.805792 2.834825 18 H 4.850300 1.775373 4.755678 2.451548 1.090098 19 H 4.593482 2.186961 5.993998 4.928171 2.716327 11 12 13 14 15 11 C 0.000000 12 H 2.769592 0.000000 13 H 4.671789 2.490508 0.000000 14 H 1.096479 2.516886 4.797277 0.000000 15 S 2.825333 4.841088 5.829918 3.606177 0.000000 16 O 1.578684 3.823962 5.421869 2.095334 1.604391 17 O 3.893492 5.259592 5.704006 4.588915 1.445013 18 H 3.850170 5.552029 5.915785 4.932647 2.618354 19 H 1.099048 3.657870 5.527446 1.816188 3.132163 16 17 18 19 16 O 0.000000 17 O 2.738492 0.000000 18 H 3.629134 3.046156 0.000000 19 H 2.096267 4.410870 3.755052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7394755 0.8430782 0.7059080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4976720607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.512057307754E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002549983 0.002248044 0.000242259 2 6 -0.000811966 0.001175985 0.002749204 3 6 -0.000507648 -0.003749628 -0.007119899 4 6 -0.003008011 -0.004854862 -0.007919200 5 6 -0.003157724 0.001154318 0.003760704 6 6 0.000585288 -0.001419922 0.002663693 7 1 0.000449860 -0.000703735 -0.000011000 8 1 -0.000044047 -0.000015572 0.000042839 9 1 0.000149080 0.000013561 0.000097262 10 6 -0.018056949 -0.000182737 -0.022325765 11 6 -0.029478655 -0.016052707 -0.019802432 12 1 -0.000192189 0.000024008 0.000215472 13 1 -0.000111096 0.000256147 0.000083838 14 1 -0.001162261 -0.000844783 -0.001250769 15 16 0.014603474 -0.007024388 0.033541455 16 8 0.031604894 0.024856213 0.014675255 17 8 0.006050286 0.004551789 0.002115188 18 1 -0.000932304 -0.000172955 -0.001563904 19 1 0.001469985 0.000741225 -0.000194198 ------------------------------------------------------------------- Cartesian Forces: Max 0.033541455 RMS 0.010132387 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 = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002799526 at pt 36 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18961 # 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 2.572016 -1.142624 -0.214696 2 6 0 1.458656 -1.377412 0.579086 3 6 0 0.547047 -0.331706 0.851476 4 6 0 0.800327 0.955955 0.333165 5 6 0 1.948880 1.186717 -0.453358 6 6 0 2.823276 0.143630 -0.731913 7 1 0 -1.140667 0.094832 2.163293 8 1 0 3.255103 -1.957540 -0.453454 9 1 0 1.257415 -2.375928 0.963261 10 6 0 -0.782190 -0.607384 1.405274 11 6 0 -0.333431 1.910154 0.391583 12 1 0 2.129572 2.178581 -0.865073 13 1 0 3.696510 0.308010 -1.359850 14 1 0 -0.199346 2.842276 -0.174855 15 16 0 -1.981585 -0.282127 -0.188111 16 8 0 -1.528341 1.265995 -0.331561 17 8 0 -1.751074 -1.354891 -1.130649 18 1 0 -0.932689 -1.622881 1.775662 19 1 0 -0.728954 2.114372 1.398831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387366 0.000000 3 C 2.427923 1.413764 0.000000 4 C 2.800548 2.436899 1.410981 0.000000 5 C 2.423032 2.807315 2.444041 1.411044 0.000000 6 C 1.408933 2.427854 2.813234 2.426229 1.389314 7 H 4.579317 3.381375 2.179719 2.803276 4.193373 8 H 1.089817 2.151722 3.417565 3.890135 3.404786 9 H 2.153322 1.088633 2.167017 3.421607 3.895815 10 C 3.763174 2.509367 1.466138 2.469373 3.759262 11 C 4.257775 3.748976 2.452076 1.483009 2.538943 12 H 3.413085 3.896256 3.428187 2.167368 1.089014 13 H 2.163378 3.407067 3.901066 3.416725 2.155936 14 H 4.854015 4.595995 3.418278 2.194456 2.726411 15 S 4.634268 3.691002 2.734443 3.089273 4.204333 16 O 4.756893 4.091336 2.873928 2.441450 3.480257 17 O 4.424154 3.636766 3.202669 3.740642 4.539621 18 H 4.058956 2.685252 2.170454 3.425571 4.600632 19 H 4.909979 4.201211 2.812663 2.194601 3.385549 6 7 8 9 10 6 C 0.000000 7 H 4.908915 0.000000 8 H 2.163083 5.512023 0.000000 9 H 3.416680 3.646304 2.484530 0.000000 10 C 4.258048 1.093712 4.645162 2.735528 0.000000 11 C 3.787829 2.661951 5.343287 4.607397 2.750809 12 H 2.154062 4.920109 4.306245 4.984678 4.625411 13 H 1.088054 5.988010 2.479740 4.306919 5.342528 14 H 4.090141 3.728468 5.920226 5.535984 3.838837 15 S 4.854243 2.525538 5.504573 4.025019 2.020697 16 O 4.511824 2.783201 5.769521 4.764515 2.661369 17 O 4.830035 3.650253 5.087592 3.804994 2.815743 18 H 4.849306 1.773147 4.755897 2.454308 1.091363 19 H 4.587182 2.198284 5.990337 4.929318 2.722284 11 12 13 14 15 11 C 0.000000 12 H 2.778060 0.000000 13 H 4.677050 2.489805 0.000000 14 H 1.098946 2.518085 4.796291 0.000000 15 S 2.803311 4.838902 5.827692 3.597006 0.000000 16 O 1.538080 3.807595 5.410562 2.067716 1.619472 17 O 3.871359 5.255032 5.700346 4.575764 1.446491 18 H 3.841500 5.549958 5.915171 4.927468 2.598886 19 H 1.101223 3.646993 5.518876 1.812958 3.135391 16 17 18 19 16 O 0.000000 17 O 2.749035 0.000000 18 H 3.625023 3.031206 0.000000 19 H 2.086389 4.413478 3.761725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463633 0.8458745 0.7070279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8132405453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.560175442441E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=9.17D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002327302 0.001901275 0.000721882 2 6 -0.000474138 0.000664605 0.002415577 3 6 -0.001628614 -0.003919567 -0.007068709 4 6 -0.003665287 -0.004368640 -0.007844016 5 6 -0.002684294 0.001032664 0.003231754 6 6 0.000531065 -0.000773539 0.002719132 7 1 0.000274444 -0.000700454 -0.000186094 8 1 0.000005690 0.000010785 0.000080667 9 1 0.000185615 -0.000005759 0.000134744 10 6 -0.015917557 -0.000781970 -0.020705208 11 6 -0.022075715 -0.012245076 -0.016110784 12 1 -0.000155816 0.000046335 0.000237882 13 1 -0.000081707 0.000253436 0.000126705 14 1 -0.000775512 -0.000617595 -0.001051372 15 16 0.013373671 -0.006299551 0.032446232 16 8 0.024230119 0.020164294 0.010435254 17 8 0.006244029 0.005271241 0.002297744 18 1 -0.000927832 -0.000232636 -0.001549366 19 1 0.001214537 0.000600150 -0.000332024 ------------------------------------------------------------------- Cartesian Forces: Max 0.032446232 RMS 0.008623426 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 = 0.000007027 at pt 29 Maximum DWI gradient std dev = 0.003442062 at pt 36 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.45523 # 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 2.573771 -1.141237 -0.213916 2 6 0 1.458393 -1.377089 0.580843 3 6 0 0.545373 -0.334831 0.845828 4 6 0 0.797278 0.952598 0.327038 5 6 0 1.946954 1.187462 -0.451044 6 6 0 2.823688 0.143260 -0.729732 7 1 0 -1.138940 0.088468 2.161262 8 1 0 3.255473 -1.957271 -0.452435 9 1 0 1.259327 -2.376083 0.964744 10 6 0 -0.793882 -0.608315 1.389644 11 6 0 -0.347815 1.902179 0.380311 12 1 0 2.128323 2.179136 -0.862706 13 1 0 3.695968 0.310369 -1.358392 14 1 0 -0.204807 2.837377 -0.183708 15 16 0 -1.977868 -0.283878 -0.178675 16 8 0 -1.516325 1.276462 -0.326723 17 8 0 -1.747280 -1.351533 -1.129245 18 1 0 -0.941216 -1.625394 1.761263 19 1 0 -0.719050 2.119670 1.396198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389725 0.000000 3 C 2.426468 1.410717 0.000000 4 C 2.798697 2.434939 1.410700 0.000000 5 C 2.423215 2.807205 2.442066 1.407952 0.000000 6 C 1.406577 2.427570 2.810992 2.424485 1.391649 7 H 4.575792 3.375163 2.178637 2.803576 4.189830 8 H 1.089733 2.152619 3.415031 3.888140 3.406108 9 H 2.154495 1.088576 2.165774 3.420566 3.895656 10 C 3.767825 2.513547 1.471100 2.469286 3.758342 11 C 4.260417 3.749159 2.453305 1.488549 2.543213 12 H 3.412364 3.896071 3.427076 2.166003 1.088934 13 H 2.162479 3.408062 3.898862 3.414021 2.156762 14 H 4.852915 4.594833 3.418424 2.194864 2.724658 15 S 4.631817 3.685087 2.723775 3.079944 4.200387 16 O 4.752566 4.088270 2.867358 2.425913 3.466652 17 O 4.421938 3.633372 3.192312 3.728881 4.533631 18 H 4.060896 2.685735 2.171064 3.424238 4.598694 19 H 4.905982 4.199212 2.815360 2.191897 3.374743 6 7 8 9 10 6 C 0.000000 7 H 4.905432 0.000000 8 H 2.162305 5.507025 0.000000 9 H 3.415488 3.641065 2.483626 0.000000 10 C 4.259511 1.095429 4.648679 2.742483 0.000000 11 C 3.792679 2.662182 5.345325 4.607384 2.742318 12 H 2.155459 4.918362 4.306814 4.984450 4.624094 13 H 1.088123 5.984442 2.481328 4.307111 5.343636 14 H 4.090011 3.732022 5.918986 5.535593 3.833436 15 S 4.851912 2.513513 5.501185 4.020467 1.991659 16 O 4.503584 2.782772 5.765664 4.765838 2.649570 17 O 4.825739 3.642954 5.084538 3.804495 2.793947 18 H 4.848473 1.770993 4.756343 2.457716 1.092821 19 H 4.580040 2.210749 5.986294 4.930712 2.729019 11 12 13 14 15 11 C 0.000000 12 H 2.784431 0.000000 13 H 4.680718 2.489077 0.000000 14 H 1.101437 2.517502 4.793923 0.000000 15 S 2.783592 4.836852 5.825571 3.589708 0.000000 16 O 1.502277 3.792830 5.400525 2.043768 1.633892 17 O 3.850182 5.249472 5.695909 4.562918 1.447978 18 H 3.834439 5.548129 5.914635 4.923569 2.576368 19 H 1.103243 3.635068 5.509421 1.809876 3.137179 16 17 18 19 16 O 0.000000 17 O 2.757487 0.000000 18 H 3.620940 3.013267 0.000000 19 H 2.077283 4.414110 3.769368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7538263 0.8488421 0.7081127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1420160393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= -0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599073111661E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-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=3.31D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.31D-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 0.002054262 0.001546639 0.001228861 2 6 -0.000175014 0.000137989 0.001963189 3 6 -0.002580854 -0.003904567 -0.006993904 4 6 -0.003939358 -0.003956477 -0.007438285 5 6 -0.002116750 0.000819164 0.002545103 6 6 0.000510281 -0.000144503 0.002713297 7 1 0.000126156 -0.000694821 -0.000297091 8 1 0.000069152 0.000045755 0.000134386 9 1 0.000212988 -0.000020652 0.000173807 10 6 -0.013181120 -0.001478599 -0.018141571 11 6 -0.013663869 -0.007541501 -0.011710650 12 1 -0.000109682 0.000066179 0.000260266 13 1 -0.000035277 0.000240009 0.000180592 14 1 -0.000368794 -0.000371501 -0.000829370 15 16 0.011210004 -0.005370101 0.030141440 16 8 0.015534840 0.014559402 0.005547348 17 8 0.006368672 0.005900074 0.002363612 18 1 -0.000853106 -0.000300132 -0.001457015 19 1 0.000937469 0.000467642 -0.000384014 ------------------------------------------------------------------- Cartesian Forces: Max 0.030141440 RMS 0.006893217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005825 at pt 33 Maximum DWI gradient std dev = 0.004460691 at pt 36 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.72049 # 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 2.575794 -1.139777 -0.212361 2 6 0 1.458322 -1.377208 0.582610 3 6 0 0.542329 -0.338838 0.838512 4 6 0 0.793207 0.948619 0.319591 5 6 0 1.945063 1.188173 -0.448794 6 6 0 2.824252 0.143377 -0.726906 7 1 0 -1.138156 0.080184 2.157841 8 1 0 3.256838 -1.956438 -0.450290 9 1 0 1.262090 -2.376448 0.967145 10 6 0 -0.806093 -0.610314 1.372324 11 6 0 -0.358120 1.896658 0.370090 12 1 0 2.127316 2.180072 -0.859358 13 1 0 3.695967 0.313220 -1.355737 14 1 0 -0.207169 2.833929 -0.192606 15 16 0 -1.974047 -0.285771 -0.167435 16 8 0 -1.507359 1.285795 -0.324134 17 8 0 -1.742215 -1.346688 -1.127422 18 1 0 -0.950938 -1.629528 1.744033 19 1 0 -0.709384 2.125103 1.392332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391796 0.000000 3 C 2.425039 1.408099 0.000000 4 C 2.796781 2.433316 1.410590 0.000000 5 C 2.423442 2.807471 2.440611 1.405196 0.000000 6 C 1.404625 2.427504 2.808957 2.422543 1.393527 7 H 4.571607 3.368537 2.177209 2.804194 4.186697 8 H 1.089664 2.153381 3.412653 3.886071 3.407247 9 H 2.155552 1.088510 2.164823 3.419831 3.895877 10 C 3.772097 2.517806 1.475431 2.469065 3.757644 11 C 4.262280 3.750043 2.455131 1.492274 2.545030 12 H 3.411911 3.896289 3.426348 2.164774 1.088873 13 H 2.161781 3.409075 3.896837 3.411227 2.157255 14 H 4.851351 4.594398 3.419269 2.194879 2.721443 15 S 4.629513 3.678989 2.710515 3.068975 4.196558 16 O 4.750582 4.087669 2.862237 2.412608 3.456051 17 O 4.418750 3.628853 3.178018 3.713576 4.525713 18 H 4.062656 2.686466 2.171565 3.423145 4.597255 19 H 4.901721 4.197712 2.818600 2.189216 3.363581 6 7 8 9 10 6 C 0.000000 7 H 4.901677 0.000000 8 H 2.161682 5.501468 0.000000 9 H 3.414627 3.635104 2.482851 0.000000 10 C 4.260777 1.097311 4.652030 2.749687 0.000000 11 C 3.795377 2.665349 5.346709 4.608795 2.736798 12 H 2.156709 4.916943 4.307421 4.984637 4.622938 13 H 1.088192 5.980659 2.482744 4.307418 5.344509 14 H 4.088283 3.738241 5.917209 5.536404 3.830212 15 S 4.849830 2.497908 5.498481 4.016315 1.959669 16 O 4.497799 2.783884 5.764162 4.769620 2.639124 17 O 4.820096 3.632328 5.081421 3.804401 2.768989 18 H 4.847762 1.769013 4.756817 2.461491 1.094507 19 H 4.572198 2.225206 5.982069 4.932693 2.737199 11 12 13 14 15 11 C 0.000000 12 H 2.787339 0.000000 13 H 4.682027 2.488412 0.000000 14 H 1.103581 2.514340 4.789709 0.000000 15 S 2.768239 4.835319 5.824080 3.585389 0.000000 16 O 1.475076 3.781145 5.393024 2.025959 1.646867 17 O 3.831129 5.242439 5.690452 4.550583 1.449436 18 H 3.830553 5.546742 5.914099 4.922013 2.550715 19 H 1.104786 3.622154 5.499265 1.807396 3.137603 16 17 18 19 16 O 0.000000 17 O 2.762317 0.000000 18 H 3.617462 2.991885 0.000000 19 H 2.070617 4.412395 3.778796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7618409 0.8519125 0.7090791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4674275551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628655616975E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=6.81D-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=5.98D-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=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001788979 0.001219001 0.001703644 2 6 0.000029166 -0.000345385 0.001393692 3 6 -0.003162485 -0.003707770 -0.006825828 4 6 -0.003758825 -0.003538014 -0.006681961 5 6 -0.001487536 0.000529537 0.001752684 6 6 0.000575679 0.000345525 0.002626856 7 1 0.000043882 -0.000688123 -0.000304596 8 1 0.000143662 0.000084596 0.000206231 9 1 0.000223144 -0.000029862 0.000202347 10 6 -0.009884907 -0.002225512 -0.014493856 11 6 -0.006213497 -0.003122128 -0.007667296 12 1 -0.000056138 0.000077587 0.000272509 13 1 0.000030136 0.000212583 0.000241334 14 1 -0.000029750 -0.000162845 -0.000618323 15 16 0.007960102 -0.004202472 0.026404523 16 8 0.007426562 0.009243277 0.001197686 17 8 0.006392172 0.006316721 0.002225030 18 1 -0.000689046 -0.000370756 -0.001268889 19 1 0.000668700 0.000364040 -0.000365787 ------------------------------------------------------------------- Cartesian Forces: Max 0.026404523 RMS 0.005288694 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 = 0.000003848 at pt 33 Maximum DWI gradient std dev = 0.004967512 at pt 36 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.98511 # 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 2.578197 -1.138249 -0.209695 2 6 0 1.458433 -1.377978 0.584108 3 6 0 0.537819 -0.343798 0.829124 4 6 0 0.788272 0.943954 0.310873 5 6 0 1.943405 1.188697 -0.446898 6 6 0 2.825194 0.144044 -0.723302 7 1 0 -1.137649 0.069268 2.154194 8 1 0 3.259934 -1.954720 -0.446107 9 1 0 1.265753 -2.377074 0.970598 10 6 0 -0.817597 -0.613999 1.354900 11 6 0 -0.363365 1.894424 0.361209 12 1 0 2.126862 2.181393 -0.854889 13 1 0 3.697172 0.316469 -1.351177 14 1 0 -0.205888 2.832233 -0.201545 15 16 0 -1.970884 -0.287616 -0.154709 16 8 0 -1.502650 1.293412 -0.324385 17 8 0 -1.735491 -1.339927 -1.125274 18 1 0 -0.960467 -1.636076 1.724873 19 1 0 -0.700434 2.130837 1.387307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393365 0.000000 3 C 2.423518 1.406091 0.000000 4 C 2.794708 2.432106 1.410536 0.000000 5 C 2.423614 2.808201 2.439763 1.403015 0.000000 6 C 1.403237 2.427737 2.807152 2.420419 1.394723 7 H 4.566572 3.361448 2.175690 2.805722 4.184698 8 H 1.089624 2.153922 3.410453 3.883869 3.407978 9 H 2.156453 1.088436 2.164281 3.419422 3.896566 10 C 3.775476 2.521527 1.478716 2.469012 3.757569 11 C 4.263312 3.751966 2.457787 1.494054 2.544067 12 H 3.411745 3.897003 3.426010 2.163812 1.088834 13 H 2.161317 3.410049 3.895019 3.408496 2.157359 14 H 4.849322 4.594899 3.420899 2.194658 2.716776 15 S 4.628255 3.673548 2.695306 3.057200 4.193631 16 O 4.751783 4.090195 2.859118 2.402914 3.449823 17 O 4.414393 3.622787 3.159096 3.694321 4.515353 18 H 4.063562 2.686827 2.171915 3.422578 4.596565 19 H 4.897629 4.197335 2.822881 2.187155 3.352883 6 7 8 9 10 6 C 0.000000 7 H 4.897928 0.000000 8 H 2.161167 5.495164 0.000000 9 H 3.414262 3.627923 2.482377 0.000000 10 C 4.261864 1.099162 4.654827 2.756169 0.000000 11 C 3.795643 2.673108 5.347520 4.612058 2.736044 12 H 2.157725 4.916572 4.307945 4.985332 4.622469 13 H 1.088257 5.976974 2.483672 4.307854 5.345256 14 H 4.084856 3.748554 5.914951 5.538639 3.830564 15 S 4.848917 2.480459 5.497782 4.013473 1.927567 16 O 4.495600 2.788388 5.766054 4.776348 2.632016 17 O 4.812858 3.619137 5.078731 3.804710 2.742401 18 H 4.847022 1.767458 4.756729 2.464562 1.096328 19 H 4.564217 2.242619 5.978102 4.935666 2.747527 11 12 13 14 15 11 C 0.000000 12 H 2.786122 0.000000 13 H 4.680830 2.487995 0.000000 14 H 1.104978 2.508420 4.783785 0.000000 15 S 2.758911 4.835058 5.824373 3.584811 0.000000 16 O 1.459187 3.774030 5.389515 2.016099 1.657614 17 O 3.814890 5.233600 5.684058 4.538709 1.450780 18 H 3.831520 5.546156 5.913385 4.924050 2.524304 19 H 1.105615 3.608823 5.489095 1.805819 3.137001 16 17 18 19 16 O 0.000000 17 O 2.762265 0.000000 18 H 3.615981 2.968451 0.000000 19 H 2.067541 4.408017 3.790938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7699694 0.8547982 0.7097800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7559407608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000008 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) = -0.650730350421E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-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=5.87D-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 0.001631251 0.000943893 0.002043275 2 6 0.000109733 -0.000699151 0.000754815 3 6 -0.003162185 -0.003341427 -0.006415792 4 6 -0.003232565 -0.003034556 -0.005712116 5 6 -0.000911613 0.000221507 0.000999757 6 6 0.000765161 0.000575240 0.002470402 7 1 0.000059485 -0.000674845 -0.000194495 8 1 0.000216867 0.000115490 0.000286532 9 1 0.000208012 -0.000034128 0.000198927 10 6 -0.006403752 -0.002873011 -0.010077352 11 6 -0.001835143 -0.000436235 -0.005138166 12 1 -0.000006512 0.000071969 0.000258082 13 1 0.000105511 0.000174258 0.000297460 14 1 0.000147453 -0.000050096 -0.000472706 15 16 0.003971593 -0.002793071 0.021480903 16 8 0.002094873 0.005535939 -0.001282832 17 8 0.006243492 0.006427443 0.001829626 18 1 -0.000450991 -0.000424899 -0.001000268 19 1 0.000449330 0.000295681 -0.000326051 ------------------------------------------------------------------- Cartesian Forces: Max 0.021480903 RMS 0.004020478 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 = 0.000002006 at pt 33 Maximum DWI gradient std dev = 0.004005055 at pt 35 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 = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 4.24953 # 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 2.581240 -1.136707 -0.205751 2 6 0 1.458669 -1.379496 0.584900 3 6 0 0.532397 -0.349517 0.817887 4 6 0 0.782856 0.938809 0.301187 5 6 0 1.942143 1.188852 -0.445644 6 6 0 2.826888 0.145102 -0.718866 7 1 0 -1.135693 0.055369 2.152638 8 1 0 3.265466 -1.952003 -0.438973 9 1 0 1.269964 -2.378028 0.974565 10 6 0 -0.826613 -0.619772 1.340156 11 6 0 -0.365060 1.894598 0.352810 12 1 0 2.127166 2.182820 -0.849747 13 1 0 3.700356 0.319900 -1.344108 14 1 0 -0.202159 2.831547 -0.211209 15 16 0 -1.969486 -0.289020 -0.141528 16 8 0 -1.501786 1.299486 -0.326787 17 8 0 -1.727014 -1.331066 -1.123150 18 1 0 -0.967525 -1.645467 1.705945 19 1 0 -0.692505 2.136980 1.380953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394360 0.000000 3 C 2.421831 1.404678 0.000000 4 C 2.792658 2.431410 1.410494 0.000000 5 C 2.423679 2.809302 2.439360 1.401508 0.000000 6 C 1.402379 2.428215 2.805521 2.418376 1.395291 7 H 4.560552 3.353708 2.174400 2.808766 4.184367 8 H 1.089616 2.154203 3.408420 3.881750 3.408254 9 H 2.157190 1.088354 2.164119 3.419374 3.897622 10 C 3.777633 2.523907 1.480780 2.469620 3.758485 11 C 4.263975 3.754936 2.461255 1.494627 2.541415 12 H 3.411770 3.898101 3.425934 2.163188 1.088809 13 H 2.161014 3.410890 3.893367 3.406149 2.157227 14 H 4.847100 4.596196 3.423124 2.194370 2.711353 15 S 4.629450 3.670025 2.680215 3.046137 4.192545 16 O 4.756132 4.095413 2.857864 2.396670 3.447755 17 O 4.409133 3.615018 3.136240 3.671583 4.502412 18 H 4.062899 2.685871 2.172072 3.422815 4.596615 19 H 4.894084 4.198435 2.828444 2.185909 3.343168 6 7 8 9 10 6 C 0.000000 7 H 4.894450 0.000000 8 H 2.160681 5.487822 0.000000 9 H 3.414368 3.618904 2.482260 0.000000 10 C 4.262942 1.100670 4.656742 2.760572 0.000000 11 C 3.794437 2.686265 5.348268 4.616841 2.740427 12 H 2.158479 4.917989 4.308273 4.986406 4.623311 13 H 1.088314 5.973657 2.483936 4.308348 5.346186 14 H 4.080419 3.763831 5.912583 5.541920 3.835137 15 S 4.850462 2.465160 5.500791 4.012936 1.900248 16 O 4.497082 2.798106 5.771607 4.785417 2.630229 17 O 4.804221 3.605919 5.077254 3.805051 2.717451 18 H 4.845969 1.766539 4.755297 2.465343 1.098048 19 H 4.556637 2.263850 5.974733 4.939811 2.760313 11 12 13 14 15 11 C 0.000000 12 H 2.782159 0.000000 13 H 4.678334 2.487929 0.000000 14 H 1.105679 2.500866 4.777180 0.000000 15 S 2.754404 4.836747 5.827871 3.586954 0.000000 16 O 1.451949 3.771347 5.390437 2.012362 1.666258 17 O 3.799775 5.222724 5.677222 4.525944 1.451976 18 H 3.837447 5.546571 5.912241 4.930002 2.501406 19 H 1.105915 3.595646 5.479504 1.804949 3.135938 16 17 18 19 16 O 0.000000 17 O 2.757667 0.000000 18 H 3.618036 2.946091 0.000000 19 H 2.067053 4.400919 3.806332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7777412 0.8571052 0.7100995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9824205556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000217 -0.000119 -0.000149 Rot= 1.000000 -0.000039 0.000073 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667467488731E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.67D-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=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001642685 0.000708500 0.002177036 2 6 0.000133166 -0.000874690 0.000139177 3 6 -0.002625775 -0.002852846 -0.005637140 4 6 -0.002607213 -0.002490806 -0.004778768 5 6 -0.000502604 -0.000051079 0.000419185 6 6 0.001041763 0.000567614 0.002303641 7 1 0.000146688 -0.000644320 -0.000031445 8 1 0.000270726 0.000128480 0.000350197 9 1 0.000169112 -0.000037690 0.000150112 10 6 -0.003409196 -0.003194267 -0.005861631 11 6 -0.000359782 0.000374182 -0.004044709 12 1 0.000023078 0.000047359 0.000208251 13 1 0.000170649 0.000138177 0.000337426 14 1 0.000167607 -0.000030509 -0.000411771 15 16 0.000230392 -0.001327136 0.016348760 16 8 -0.000427943 0.003435737 -0.001910280 17 8 0.005843640 0.006291500 0.001261671 18 1 -0.000209930 -0.000433108 -0.000717936 19 1 0.000302939 0.000244903 -0.000301777 ------------------------------------------------------------------- Cartesian Forces: Max 0.016348760 RMS 0.003059369 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 = 0.000001026 at pt 33 Maximum DWI gradient std dev = 0.003716537 at pt 36 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 4.51413 # 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 2.585333 -1.135254 -0.200620 2 6 0 1.459059 -1.381671 0.584595 3 6 0 0.527032 -0.355625 0.805747 4 6 0 0.777327 0.933431 0.290800 5 6 0 1.941282 1.188465 -0.445192 6 6 0 2.829739 0.146294 -0.713536 7 1 0 -1.130671 0.038921 2.154917 8 1 0 3.273746 -1.948517 -0.428616 9 1 0 1.274082 -2.379444 0.977756 10 6 0 -0.832116 -0.627364 1.330017 11 6 0 -0.365588 1.895395 0.343777 12 1 0 2.128020 2.183825 -0.844999 13 1 0 3.706011 0.323454 -1.334255 14 1 0 -0.198079 2.830486 -0.222706 15 16 0 -1.970552 -0.289611 -0.128895 16 8 0 -1.503719 1.304371 -0.330008 17 8 0 -1.717119 -1.320095 -1.121493 18 1 0 -0.970699 -1.657208 1.689132 19 1 0 -0.685458 2.143385 1.373063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394911 0.000000 3 C 2.420165 1.403693 0.000000 4 C 2.791028 2.431208 1.410490 0.000000 5 C 2.423694 2.810445 2.439091 1.400542 0.000000 6 C 1.401850 2.428701 2.804034 2.416748 1.395523 7 H 4.553672 3.345250 2.173455 2.813456 4.185560 8 H 1.089629 2.154298 3.406670 3.880115 3.408283 9 H 2.157766 1.088274 2.164143 3.419621 3.898706 10 C 3.778857 2.524701 1.481886 2.471105 3.760364 11 C 4.264872 3.758523 2.465213 1.494803 2.538478 12 H 3.411839 3.899232 3.425920 2.162844 1.088787 13 H 2.160759 3.411486 3.891872 3.404419 2.157069 14 H 4.845097 4.597838 3.425610 2.194066 2.706030 15 S 4.634258 3.669318 2.667553 3.036908 4.193709 16 O 4.763282 4.102362 2.858229 2.392941 3.448874 17 O 4.403778 3.605916 3.111378 3.646260 4.487110 18 H 4.060660 2.683216 2.172024 3.423789 4.597046 19 H 4.891219 4.200792 2.834965 2.185182 3.334319 6 7 8 9 10 6 C 0.000000 7 H 4.891258 0.000000 8 H 2.160221 5.479365 0.000000 9 H 3.414658 3.607913 2.482385 0.000000 10 C 4.264252 1.101604 4.657933 2.762235 0.000000 11 C 3.793070 2.704085 5.349486 4.622195 2.748569 12 H 2.158986 4.921298 4.308400 4.987490 4.625568 13 H 1.088361 5.970660 2.483724 4.308750 5.347617 14 H 4.075964 3.783603 5.910570 5.545424 3.843134 15 S 4.855370 2.455429 5.508581 4.014938 1.881100 16 O 4.501899 2.813429 5.780586 4.795510 2.634072 17 O 4.794856 3.595235 5.077768 3.804779 2.696851 18 H 4.844457 1.766183 4.752372 2.463072 1.099430 19 H 4.549602 2.288728 5.972018 4.944900 2.774961 11 12 13 14 15 11 C 0.000000 12 H 2.777491 0.000000 13 H 4.675972 2.488053 0.000000 14 H 1.106055 2.493222 4.771024 0.000000 15 S 2.752014 4.840349 5.835419 3.589633 0.000000 16 O 1.448668 3.772026 5.395553 2.011277 1.673069 17 O 3.783257 5.209510 5.670702 4.510280 1.453058 18 H 3.846703 5.547739 5.910627 4.938771 2.485005 19 H 1.106004 3.582888 5.470532 1.804473 3.134774 16 17 18 19 16 O 0.000000 17 O 2.749511 0.000000 18 H 3.623808 2.927525 0.000000 19 H 2.067352 4.391222 3.824365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7851396 0.8585105 0.7099949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1421974799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000346 -0.000174 -0.000071 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680535827109E-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=2.06D-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=6.45D-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 0.001766419 0.000501008 0.002128939 2 6 0.000192136 -0.000898008 -0.000349260 3 6 -0.001875905 -0.002336357 -0.004577925 4 6 -0.002041250 -0.002035480 -0.004010904 5 6 -0.000261347 -0.000280125 0.000014871 6 6 0.001322753 0.000464859 0.002175080 7 1 0.000228701 -0.000583093 0.000087103 8 1 0.000294301 0.000125353 0.000375402 9 1 0.000121047 -0.000045396 0.000070767 10 6 -0.001403140 -0.003060109 -0.002841444 11 6 -0.000181468 0.000241238 -0.003574219 12 1 0.000026815 0.000013545 0.000133455 13 1 0.000212045 0.000115145 0.000358305 14 1 0.000114283 -0.000058580 -0.000395918 15 16 -0.002303237 -0.000171097 0.012108661 16 8 -0.001561714 0.002155162 -0.001615780 17 8 0.005174998 0.006040206 0.000691211 18 1 -0.000042892 -0.000385495 -0.000491234 19 1 0.000217456 0.000197222 -0.000287111 ------------------------------------------------------------------- Cartesian Forces: Max 0.012108661 RMS 0.002403625 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 = 0.000000381 at pt 33 Maximum DWI gradient std dev = 0.003717304 at pt 36 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 4.77876 # 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 2.590690 -1.134010 -0.194670 2 6 0 1.459754 -1.384249 0.583122 3 6 0 0.522575 -0.361669 0.794062 4 6 0 0.772054 0.927990 0.280115 5 6 0 1.940752 1.187414 -0.445607 6 6 0 2.833947 0.147452 -0.707358 7 1 0 -1.122705 0.021651 2.160465 8 1 0 3.284316 -1.944724 -0.415889 9 1 0 1.277554 -2.381439 0.978873 10 6 0 -0.834452 -0.635657 1.324273 11 6 0 -0.366247 1.895572 0.333862 12 1 0 2.128844 2.183906 -0.841893 13 1 0 3.714060 0.327215 -1.321926 14 1 0 -0.195124 2.828068 -0.236358 15 16 0 -1.973818 -0.289363 -0.117376 16 8 0 -1.507874 1.308049 -0.332923 17 8 0 -1.706733 -1.307364 -1.120635 18 1 0 -0.970551 -1.669661 1.675234 19 1 0 -0.679030 2.149608 1.363908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395206 0.000000 3 C 2.418926 1.403021 0.000000 4 C 2.790108 2.431294 1.410532 0.000000 5 C 2.423716 2.811244 2.438783 1.399938 0.000000 6 C 1.401487 2.428961 2.802839 2.415729 1.395648 7 H 4.546594 3.336714 2.172772 2.819092 4.187527 8 H 1.089638 2.154340 3.405474 3.879222 3.408275 9 H 2.158150 1.088212 2.164167 3.419958 3.899447 10 C 3.779834 2.524494 1.482469 2.473079 3.762687 11 C 4.266286 3.762132 2.469196 1.494936 2.536002 12 H 3.411857 3.900010 3.425843 2.162662 1.088769 13 H 2.160520 3.411776 3.890700 3.403361 2.156966 14 H 4.843610 4.599324 3.428014 2.193735 2.701388 15 S 4.642644 3.671361 2.658557 3.029812 4.196721 16 O 4.772944 4.110282 2.860205 2.391303 3.452574 17 O 4.399467 3.596573 3.087105 3.619847 4.470316 18 H 4.057820 2.679655 2.171804 3.425028 4.597448 19 H 4.889006 4.203827 2.841671 2.184629 3.326172 6 7 8 9 10 6 C 0.000000 7 H 4.888285 0.000000 8 H 2.159858 5.470472 0.000000 9 H 3.414824 3.596143 2.482574 0.000000 10 C 4.265903 1.101981 4.658977 2.761815 0.000000 11 C 3.792269 2.724020 5.351319 4.627197 2.758125 12 H 2.159263 4.925654 4.308385 4.988212 4.628535 13 H 1.088397 5.967807 2.483403 4.308950 5.349622 14 H 4.072200 3.805409 5.909169 5.548381 3.852493 15 S 4.863486 2.451465 5.520625 4.018702 1.869874 16 O 4.509833 2.831988 5.792452 4.805386 2.641550 17 O 4.785924 3.587894 5.080695 3.803622 2.681350 18 H 4.842814 1.766108 4.748931 2.458764 1.100391 19 H 4.543102 2.315070 5.969869 4.950440 2.789879 11 12 13 14 15 11 C 0.000000 12 H 2.773268 0.000000 13 H 4.674429 2.488101 0.000000 14 H 1.106337 2.486452 4.765967 0.000000 15 S 2.749881 4.844979 5.846629 3.591140 0.000000 16 O 1.446754 3.775168 5.404513 2.010746 1.677882 17 O 3.764474 5.194066 5.665454 4.490959 1.454025 18 H 3.856858 5.549068 5.908982 4.948236 2.474918 19 H 1.106057 3.570839 5.462057 1.804252 3.133570 16 17 18 19 16 O 0.000000 17 O 2.738689 0.000000 18 H 3.631551 2.913779 0.000000 19 H 2.067472 4.379473 3.843010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7924915 0.8588936 0.7094942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2451946289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691246460888E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.33D-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 0.001879760 0.000344170 0.001987282 2 6 0.000294366 -0.000837366 -0.000636214 3 6 -0.001218370 -0.001891984 -0.003534869 4 6 -0.001582539 -0.001719528 -0.003408157 5 6 -0.000127728 -0.000460417 -0.000261972 6 6 0.001540884 0.000372986 0.002079628 7 1 0.000257600 -0.000488930 0.000126512 8 1 0.000290764 0.000113677 0.000364495 9 1 0.000081928 -0.000055819 -0.000004354 10 6 -0.000371020 -0.002592557 -0.001246952 11 6 -0.000277921 -0.000089542 -0.003254274 12 1 0.000014166 -0.000016742 0.000055967 13 1 0.000230597 0.000103833 0.000363720 14 1 0.000055909 -0.000093430 -0.000385560 15 16 -0.003428586 0.000429211 0.009193786 16 8 -0.002173677 0.001303806 -0.001052212 17 8 0.004330207 0.005730488 0.000223684 18 1 0.000031812 -0.000307355 -0.000338963 19 1 0.000171852 0.000155498 -0.000271544 ------------------------------------------------------------------- Cartesian Forces: Max 0.009193786 RMS 0.001993633 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003868792 at pt 36 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 = 0.26503 NET REACTION COORDINATE UP TO THIS POINT = 5.04379 # 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 2.597200 -1.132979 -0.188233 2 6 0 1.460889 -1.386990 0.580795 3 6 0 0.519283 -0.367425 0.783551 4 6 0 0.767251 0.922525 0.269425 5 6 0 1.940468 1.185699 -0.446857 6 6 0 2.839443 0.148552 -0.700447 7 1 0 -1.113146 0.005489 2.167251 8 1 0 3.296338 -1.940960 -0.401934 9 1 0 1.280337 -2.384003 0.977650 10 6 0 -0.834794 -0.643530 1.321218 11 6 0 -0.367306 1.894778 0.323303 12 1 0 2.129166 2.182892 -0.841076 13 1 0 3.724067 0.331269 -1.307670 14 1 0 -0.193609 2.824094 -0.251801 15 16 0 -1.978417 -0.288629 -0.106916 16 8 0 -1.513902 1.310622 -0.334844 17 8 0 -1.696824 -1.293378 -1.120708 18 1 0 -0.968713 -1.681227 1.664019 19 1 0 -0.672800 2.155457 1.353961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.418300 1.402585 0.000000 4 C 2.789849 2.431449 1.410597 0.000000 5 C 2.423726 2.811547 2.438414 1.399556 0.000000 6 C 1.401201 2.428967 2.802075 2.415298 1.395758 7 H 4.539943 3.328889 2.172215 2.824640 4.189393 8 H 1.089632 2.154417 3.404912 3.878989 3.408284 9 H 2.158349 1.088176 2.164132 3.420230 3.899714 10 C 3.781082 2.524107 1.482850 2.474943 3.764870 11 C 4.268170 3.765448 2.472939 1.495124 2.534119 12 H 3.411782 3.900304 3.425676 2.162533 1.088765 13 H 2.160322 3.411845 3.889990 3.402877 2.156913 14 H 4.842631 4.600414 3.430155 2.193374 2.697530 15 S 4.653579 3.675345 2.652855 3.024436 4.200816 16 O 4.784750 4.118845 2.863649 2.391531 3.458443 17 O 4.397030 3.588178 3.065080 3.593655 4.453065 18 H 4.055508 2.676362 2.171504 3.426074 4.597651 19 H 4.887235 4.207059 2.848045 2.184053 3.318515 6 7 8 9 10 6 C 0.000000 7 H 4.885399 0.000000 8 H 2.159612 5.461953 0.000000 9 H 3.414770 3.585190 2.482700 0.000000 10 C 4.267849 1.102034 4.660347 2.760628 0.000000 11 C 3.792177 2.743325 5.353610 4.631508 2.767198 12 H 2.159354 4.929879 4.308282 4.988467 4.631332 13 H 1.088423 5.964884 2.483211 4.308968 5.352055 14 H 4.069301 3.826473 5.908300 5.550526 3.861337 15 S 4.873928 2.450925 5.535366 4.023227 1.863705 16 O 4.520585 2.850343 5.806522 4.814630 2.649988 17 O 4.778441 3.583073 5.086027 3.802112 2.669906 18 H 4.841574 1.766102 4.746186 2.454226 1.101027 19 H 4.536972 2.340450 5.968070 4.956113 2.803862 11 12 13 14 15 11 C 0.000000 12 H 2.769686 0.000000 13 H 4.673752 2.487956 0.000000 14 H 1.106591 2.480659 4.762060 0.000000 15 S 2.747367 4.849706 5.860409 3.591041 0.000000 16 O 1.445364 3.780090 5.416811 2.010142 1.680871 17 O 3.743944 5.176954 5.662198 4.468583 1.454850 18 H 3.866137 5.550114 5.907898 4.956719 2.468813 19 H 1.106136 3.559488 5.453841 1.804209 3.132467 16 17 18 19 16 O 0.000000 17 O 2.726143 0.000000 18 H 3.639208 2.904354 0.000000 19 H 2.067187 4.366586 3.860549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8001526 0.8583859 0.7086711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3092669440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000477 -0.000237 -0.000030 Rot= 1.000000 0.000016 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700413203962E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001911352 0.000248258 0.001833161 2 6 0.000395022 -0.000747909 -0.000731960 3 6 -0.000749300 -0.001552708 -0.002723634 4 6 -0.001228533 -0.001498691 -0.002942421 5 6 -0.000046394 -0.000578302 -0.000446430 6 6 0.001661959 0.000315256 0.001989001 7 1 0.000245288 -0.000381414 0.000115750 8 1 0.000272441 0.000099670 0.000336937 9 1 0.000058653 -0.000061888 -0.000052302 10 6 0.000069481 -0.002035349 -0.000581711 11 6 -0.000343857 -0.000335503 -0.002962078 12 1 -0.000000778 -0.000038379 -0.000006760 13 1 0.000232829 0.000097140 0.000358418 14 1 0.000015784 -0.000118206 -0.000369286 15 16 -0.003633176 0.000554790 0.007281843 16 8 -0.002502554 0.000783165 -0.000464110 17 8 0.003439973 0.005354852 -0.000142344 18 1 0.000050574 -0.000230804 -0.000237616 19 1 0.000151238 0.000126022 -0.000254456 ------------------------------------------------------------------- Cartesian Forces: Max 0.007281843 RMS 0.001712256 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004238172 at pt 36 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 = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 5.30919 # 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 2.604604 -1.132081 -0.181424 2 6 0 1.462505 -1.389758 0.578052 3 6 0 0.517009 -0.372877 0.774149 4 6 0 0.762952 0.917033 0.258771 5 6 0 1.940390 1.183431 -0.448849 6 6 0 2.846008 0.149624 -0.692920 7 1 0 -1.103080 -0.008472 2.173687 8 1 0 3.309191 -1.937321 -0.387346 9 1 0 1.282733 -2.386967 0.974732 10 6 0 -0.834081 -0.650466 1.319380 11 6 0 -0.368620 1.893171 0.312333 12 1 0 2.128908 2.180893 -0.842511 13 1 0 3.735556 0.335602 -1.291933 14 1 0 -0.193235 2.818791 -0.268647 15 16 0 -1.983618 -0.287816 -0.097267 16 8 0 -1.521445 1.312417 -0.335396 17 8 0 -1.688025 -1.278585 -1.121752 18 1 0 -0.966324 -1.691157 1.655075 19 1 0 -0.666247 2.161134 1.343550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.418173 1.402307 0.000000 4 C 2.790039 2.431584 1.410663 0.000000 5 C 2.423694 2.811442 2.437997 1.399305 0.000000 6 C 1.400954 2.428816 2.801702 2.415316 1.395877 7 H 4.533868 3.322082 2.171678 2.829406 4.190589 8 H 1.089614 2.154546 3.404825 3.879193 3.408298 9 H 2.158420 1.088163 2.164053 3.420408 3.899595 10 C 3.782712 2.523970 1.483164 2.476380 3.766629 11 C 4.270363 3.768454 2.476406 1.495382 2.532716 12 H 3.411615 3.900211 3.425427 2.162406 1.088778 13 H 2.160180 3.411814 3.889689 3.402810 2.156902 14 H 4.841993 4.601115 3.431999 2.192977 2.694295 15 S 4.666010 3.680502 2.649480 3.020277 4.205475 16 O 4.798287 4.127965 2.868205 2.393290 3.466094 17 O 4.396856 3.581555 3.045805 3.568455 4.436183 18 H 4.054235 2.673954 2.171214 3.426765 4.597689 19 H 4.885619 4.210274 2.854037 2.183379 3.311065 6 7 8 9 10 6 C 0.000000 7 H 4.882389 0.000000 8 H 2.159457 5.454126 0.000000 9 H 3.414555 3.575869 2.482734 0.000000 10 C 4.269958 1.101980 4.662146 2.759551 0.000000 11 C 3.792666 2.760492 5.356166 4.635226 2.775047 12 H 2.159320 4.933206 4.308124 4.988360 4.633537 13 H 1.088440 5.961653 2.483193 4.308886 5.354705 14 H 4.067119 3.845287 5.907765 5.551972 3.868883 15 S 4.885841 2.451656 5.551472 4.027986 1.860065 16 O 4.533713 2.866230 5.822246 4.823411 2.657755 17 O 4.772959 3.579842 5.093669 3.801205 2.661368 18 H 4.841015 1.766095 4.744693 2.450567 1.101462 19 H 4.530929 2.363713 5.966359 4.961832 2.816709 11 12 13 14 15 11 C 0.000000 12 H 2.766603 0.000000 13 H 4.673751 2.487648 0.000000 14 H 1.106829 2.475597 4.759069 0.000000 15 S 2.744576 4.854151 5.875783 3.589687 0.000000 16 O 1.444242 3.786357 5.431868 2.009419 1.682574 17 O 3.722562 5.158967 5.661254 4.444174 1.455530 18 H 3.873967 5.550781 5.907646 4.963669 2.464743 19 H 1.106253 3.548541 5.445568 1.804282 3.131898 16 17 18 19 16 O 0.000000 17 O 2.712820 0.000000 18 H 3.645763 2.898592 0.000000 19 H 2.066530 4.353552 3.876499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8082130 0.8571903 0.7075868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3471523777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.708434249962E-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=8.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001863709 0.000197566 0.001702883 2 6 0.000469051 -0.000651406 -0.000698133 3 6 -0.000442113 -0.001296570 -0.002165774 4 6 -0.000959905 -0.001323532 -0.002588656 5 6 0.000015049 -0.000632910 -0.000560867 6 6 0.001684131 0.000278719 0.001884284 7 1 0.000217827 -0.000282646 0.000087887 8 1 0.000249064 0.000087323 0.000308274 9 1 0.000047996 -0.000060594 -0.000071337 10 6 0.000242720 -0.001545633 -0.000343140 11 6 -0.000342925 -0.000455700 -0.002682619 12 1 -0.000010039 -0.000051785 -0.000048977 13 1 0.000223641 0.000090372 0.000345270 14 1 -0.000007656 -0.000131807 -0.000348631 15 16 -0.003416225 0.000422950 0.005932588 16 8 -0.002623498 0.000501360 0.000079553 17 8 0.002593927 0.004914964 -0.000429051 18 1 0.000049556 -0.000169424 -0.000165596 19 1 0.000145691 0.000108755 -0.000237958 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932588 RMS 0.001491427 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004568365 at pt 36 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.57475 # 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 2.612656 -1.131232 -0.174220 2 6 0 1.464584 -1.392462 0.575276 3 6 0 0.515514 -0.378055 0.765512 4 6 0 0.759118 0.911535 0.248065 5 6 0 1.940525 1.180763 -0.451475 6 6 0 2.853367 0.150683 -0.684906 7 1 0 -1.093020 -0.019970 2.179038 8 1 0 3.322543 -1.933769 -0.372224 9 1 0 1.285075 -2.390080 0.971036 10 6 0 -0.832795 -0.656419 1.317955 11 6 0 -0.369967 1.891051 0.301106 12 1 0 2.128268 2.178128 -0.845822 13 1 0 3.748082 0.340110 -1.275097 14 1 0 -0.193640 2.812467 -0.286660 15 16 0 -1.989004 -0.287198 -0.088289 16 8 0 -1.530147 1.313765 -0.334348 17 8 0 -1.680707 -1.263369 -1.123766 18 1 0 -0.963799 -1.699378 1.648066 19 1 0 -0.658901 2.166979 1.332859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418342 1.402122 0.000000 4 C 2.790488 2.431697 1.410721 0.000000 5 C 2.423623 2.811090 2.437545 1.399130 0.000000 6 C 1.400731 2.428596 2.801577 2.415618 1.396007 7 H 4.528219 3.316191 2.171098 2.833156 4.190914 8 H 1.089593 2.154712 3.405012 3.879647 3.408308 9 H 2.158422 1.088160 2.163957 3.420523 3.899240 10 C 3.784596 2.524139 1.483448 2.477363 3.767947 11 C 4.272724 3.771234 2.479635 1.495694 2.531653 12 H 3.411385 3.899887 3.425120 2.162272 1.088804 13 H 2.160085 3.411752 3.889645 3.403006 2.156921 14 H 4.841560 4.601529 3.433569 2.192538 2.691521 15 S 4.679215 3.686352 2.647610 3.016996 4.210465 16 O 4.813156 4.137572 2.873443 2.396191 3.475195 17 O 4.399098 3.577187 3.029280 3.544697 4.420304 18 H 4.053955 2.672474 2.170983 3.427144 4.597650 19 H 4.883909 4.213400 2.859778 2.182590 3.303557 6 7 8 9 10 6 C 0.000000 7 H 4.879065 0.000000 8 H 2.159361 5.446905 0.000000 9 H 3.414259 3.568197 2.482709 0.000000 10 C 4.272079 1.101930 4.664243 2.758859 0.000000 11 C 3.793545 2.775146 5.358849 4.638540 2.781689 12 H 2.159212 4.935394 4.307934 4.988034 4.635136 13 H 1.088449 5.957933 2.483302 4.308765 5.357370 14 H 4.065458 3.861508 5.907421 5.552918 3.875110 15 S 4.898597 2.452543 5.568155 4.032849 1.857596 16 O 4.548720 2.878721 5.839223 4.831974 2.664213 17 O 4.769693 3.577699 5.103603 3.801781 2.655060 18 H 4.841100 1.766081 4.744391 2.448034 1.101771 19 H 4.524694 2.384790 5.964507 4.967570 2.828788 11 12 13 14 15 11 C 0.000000 12 H 2.763881 0.000000 13 H 4.674201 2.487244 0.000000 14 H 1.107053 2.471094 4.756756 0.000000 15 S 2.741838 4.858356 5.892043 3.587562 0.000000 16 O 1.443288 3.793776 5.449102 2.008639 1.683502 17 O 3.701172 5.140959 5.662667 4.418660 1.456081 18 H 3.880480 5.551164 5.908148 4.969211 2.461753 19 H 1.106405 3.537667 5.436946 1.804429 3.132383 16 17 18 19 16 O 0.000000 17 O 2.699532 0.000000 18 H 3.650993 2.896051 0.000000 19 H 2.065581 4.341243 3.891149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8165506 0.8554737 0.7062796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3644839065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000073 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715522237881E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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=4.74D-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=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.76D-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 0.001766113 0.000173242 0.001600972 2 6 0.000515375 -0.000552621 -0.000594339 3 6 -0.000247947 -0.001093526 -0.001793444 4 6 -0.000754937 -0.001169617 -0.002316819 5 6 0.000069204 -0.000639055 -0.000623611 6 6 0.001629070 0.000249886 0.001759251 7 1 0.000188759 -0.000203829 0.000059192 8 1 0.000225186 0.000078081 0.000284433 9 1 0.000044587 -0.000053772 -0.000069710 10 6 0.000309292 -0.001172507 -0.000273304 11 6 -0.000296644 -0.000481876 -0.002419363 12 1 -0.000012439 -0.000058733 -0.000073245 13 1 0.000206923 0.000082157 0.000325705 14 1 -0.000020989 -0.000137681 -0.000326167 15 16 -0.003052840 0.000208742 0.004883247 16 8 -0.002599529 0.000361828 0.000557635 17 8 0.001837756 0.004434055 -0.000642592 18 1 0.000045212 -0.000124487 -0.000114110 19 1 0.000147848 0.000099716 -0.000223730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883247 RMS 0.001306118 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005041246 at pt 36 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 5.84038 # 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 2.621171 -1.130365 -0.166559 2 6 0 1.467095 -1.395018 0.572756 3 6 0 0.514589 -0.382966 0.757321 4 6 0 0.755701 0.906074 0.237215 5 6 0 1.940904 1.177831 -0.454636 6 6 0 2.861260 0.151720 -0.676555 7 1 0 -1.083186 -0.029253 2.183092 8 1 0 3.336234 -1.930230 -0.356461 9 1 0 1.287609 -2.393094 0.967369 10 6 0 -0.831156 -0.661560 1.316541 11 6 0 -0.371166 1.888687 0.289722 12 1 0 2.127519 2.174815 -0.850570 13 1 0 3.761238 0.344654 -1.257543 14 1 0 -0.194576 2.805373 -0.305714 15 16 0 -1.994356 -0.286896 -0.079947 16 8 0 -1.539698 1.314902 -0.331552 17 8 0 -1.675071 -1.248059 -1.126693 18 1 0 -0.961189 -1.706149 1.642604 19 1 0 -0.650434 2.173289 1.321974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395894 0.000000 3 C 2.418645 1.401992 0.000000 4 C 2.791074 2.431809 1.410770 0.000000 5 C 2.423535 2.810620 2.437068 1.399005 0.000000 6 C 1.400528 2.428348 2.801563 2.416073 1.396141 7 H 4.522782 3.310956 2.170442 2.835979 4.190439 8 H 1.089570 2.154896 3.405322 3.880235 3.408318 9 H 2.158394 1.088159 2.163861 3.420608 3.898769 10 C 3.786545 2.524507 1.483702 2.478011 3.768918 11 C 4.275154 3.773861 2.482663 1.496032 2.530820 12 H 3.411125 3.899452 3.424777 2.162143 1.088836 13 H 2.160019 3.411678 3.889709 3.403343 2.156956 14 H 4.841263 4.601754 3.434889 2.192061 2.689115 15 S 4.692763 3.692641 2.646706 3.014396 4.215695 16 O 4.829015 4.147559 2.878975 2.399894 3.485474 17 O 4.403795 3.575323 3.015379 3.522669 4.405892 18 H 4.054368 2.671692 2.170820 3.427323 4.597597 19 H 4.881932 4.216405 2.865406 2.181686 3.295802 6 7 8 9 10 6 C 0.000000 7 H 4.875345 0.000000 8 H 2.159300 5.440066 0.000000 9 H 3.413933 3.561796 2.482667 0.000000 10 C 4.274084 1.101926 4.666433 2.758495 0.000000 11 C 3.794644 2.787529 5.361576 4.641593 2.787419 12 H 2.159067 4.936562 4.307729 4.987599 4.636286 13 H 1.088453 5.953672 2.483481 4.308635 5.359893 14 H 4.064177 3.875420 5.907210 5.553527 3.880279 15 S 4.911755 2.453152 5.584998 4.037850 1.855690 16 O 4.565135 2.887662 5.857151 4.840464 2.669203 17 O 4.768680 3.576380 5.115838 3.804429 2.650579 18 H 4.841621 1.766066 4.744925 2.446411 1.101995 19 H 4.518060 2.404161 5.962344 4.973289 2.840608 11 12 13 14 15 11 C 0.000000 12 H 2.761442 0.000000 13 H 4.674914 2.486795 0.000000 14 H 1.107267 2.467103 4.754953 0.000000 15 S 2.739446 4.862482 5.908676 3.585011 0.000000 16 O 1.442456 3.802277 5.467976 2.007865 1.683976 17 O 3.680432 5.123671 5.666332 4.392742 1.456522 18 H 3.886034 5.551389 5.909142 4.973677 2.459450 19 H 1.106586 3.526610 5.427768 1.804634 3.134329 16 17 18 19 16 O 0.000000 17 O 2.686884 0.000000 18 H 3.654958 2.896288 0.000000 19 H 2.064404 4.330298 3.905050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8249893 0.8533573 0.7047753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3634175756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721820804312E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.83D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644941 0.000163169 0.001519359 2 6 0.000541452 -0.000453716 -0.000460799 3 6 -0.000125511 -0.000924645 -0.001534995 4 6 -0.000595597 -0.001029184 -0.002096129 5 6 0.000117227 -0.000615917 -0.000650413 6 6 0.001525428 0.000222772 0.001616287 7 1 0.000162028 -0.000146890 0.000034898 8 1 0.000202386 0.000071720 0.000265531 9 1 0.000044559 -0.000044206 -0.000056543 10 6 0.000331531 -0.000910220 -0.000271129 11 6 -0.000230766 -0.000454085 -0.002176752 12 1 -0.000010189 -0.000061166 -0.000085018 13 1 0.000186185 0.000072871 0.000301030 14 1 -0.000029127 -0.000139359 -0.000303233 15 16 -0.002665958 0.000009922 0.004015419 16 8 -0.002483892 0.000297204 0.000959995 17 8 0.001190943 0.003940206 -0.000785045 18 1 0.000041903 -0.000093344 -0.000079805 19 1 0.000152459 0.000094866 -0.000212657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015419 RMS 0.001147791 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005802592 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.10603 # 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 2.630015 -1.129431 -0.158392 2 6 0 1.470016 -1.397348 0.570696 3 6 0 0.514089 -0.387601 0.749381 4 6 0 0.752666 0.900701 0.226188 5 6 0 1.941544 1.174739 -0.458248 6 6 0 2.869467 0.152716 -0.668029 7 1 0 -1.073700 -0.036821 2.185875 8 1 0 3.350172 -1.926633 -0.339935 9 1 0 1.290500 -2.395807 0.964321 10 6 0 -0.829275 -0.666124 1.314908 11 6 0 -0.372093 1.886269 0.278249 12 1 0 2.126872 2.171117 -0.856396 13 1 0 3.774670 0.349105 -1.239667 14 1 0 -0.195898 2.797680 -0.325718 15 16 0 -1.999570 -0.286920 -0.072261 16 8 0 -1.549835 1.315971 -0.326942 17 8 0 -1.671206 -1.232935 -1.130423 18 1 0 -0.958444 -1.711852 1.638200 19 1 0 -0.640682 2.180262 1.310920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.418988 1.401896 0.000000 4 C 2.791734 2.431935 1.410806 0.000000 5 C 2.423449 2.810106 2.436576 1.398921 0.000000 6 C 1.400347 2.428087 2.801571 2.416599 1.396274 7 H 4.517398 3.306104 2.169708 2.838121 4.189386 8 H 1.089548 2.155082 3.405671 3.880896 3.408334 9 H 2.158354 1.088157 2.163770 3.420683 3.898251 10 C 3.788397 2.524931 1.483921 2.478465 3.769654 11 C 4.277587 3.776378 2.485512 1.496374 2.530141 12 H 3.410862 3.898974 3.424417 2.162033 1.088870 13 H 2.159968 3.411590 3.889786 3.403748 2.156998 14 H 4.841072 4.601857 3.435977 2.191552 2.687035 15 S 4.706410 3.699253 2.646454 3.012362 4.221115 16 O 4.845570 4.157807 2.884513 2.404146 3.496701 17 O 4.410902 3.576047 3.003959 3.502564 4.393253 18 H 4.055119 2.671309 2.170713 3.427406 4.597546 19 H 4.879590 4.219274 2.871018 2.180674 3.287692 6 7 8 9 10 6 C 0.000000 7 H 4.871269 0.000000 8 H 2.159264 5.433391 0.000000 9 H 3.413602 3.556184 2.482631 0.000000 10 C 4.275890 1.101975 4.668529 2.758289 0.000000 11 C 3.795834 2.798136 5.364292 4.644468 2.792559 12 H 2.158905 4.937010 4.307523 4.987116 4.637165 13 H 1.088453 5.948947 2.483687 4.308504 5.362168 14 H 4.063185 3.887548 5.907110 5.553907 3.884682 15 S 4.925012 2.453358 5.601790 4.043076 1.854083 16 O 4.582547 2.893269 5.875774 4.848934 2.672748 17 O 4.769859 3.575686 5.130334 3.809452 2.647596 18 H 4.842336 1.766058 4.745874 2.445333 1.102157 19 H 4.510912 2.422501 5.959767 4.978956 2.852629 11 12 13 14 15 11 C 0.000000 12 H 2.759236 0.000000 13 H 4.675744 2.486336 0.000000 14 H 1.107470 2.463627 4.753549 0.000000 15 S 2.737570 4.866656 5.925303 3.582210 0.000000 16 O 1.441726 3.811794 5.488010 2.007140 1.684157 17 O 3.660803 5.107647 5.672068 4.366914 1.456871 18 H 3.890983 5.551544 5.910333 4.977382 2.457652 19 H 1.106789 3.515209 5.417930 1.804888 3.137954 16 17 18 19 16 O 0.000000 17 O 2.675300 0.000000 18 H 3.657765 2.898735 0.000000 19 H 2.063044 4.321116 3.918755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333758 0.8509296 0.7030950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3450899248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.727443184434E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001517303 0.000160947 0.001448171 2 6 0.000554834 -0.000358256 -0.000321255 3 6 -0.000046189 -0.000781697 -0.001340932 4 6 -0.000469691 -0.000901737 -0.001903551 5 6 0.000156067 -0.000578661 -0.000653631 6 6 0.001397167 0.000196653 0.001462263 7 1 0.000138195 -0.000109025 0.000015984 8 1 0.000181162 0.000067530 0.000249810 9 1 0.000045858 -0.000033903 -0.000038572 10 6 0.000331927 -0.000735973 -0.000298050 11 6 -0.000163296 -0.000402146 -0.001956842 12 1 -0.000006026 -0.000060809 -0.000089258 13 1 0.000164238 0.000063436 0.000272906 14 1 -0.000034671 -0.000139244 -0.000280259 15 16 -0.002307268 -0.000133702 0.003281461 16 8 -0.002313815 0.000270029 0.001279843 17 8 0.000658225 0.003457933 -0.000863553 18 1 0.000039732 -0.000072816 -0.000059695 19 1 0.000156248 0.000091441 -0.000204841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457933 RMS 0.001012678 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006872451 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.37169 # 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 2.639094 -1.128392 -0.149708 2 6 0 1.473338 -1.399387 0.569241 3 6 0 0.513920 -0.391953 0.741606 4 6 0 0.749988 0.895453 0.215020 5 6 0 1.942439 1.171552 -0.462241 6 6 0 2.877811 0.153662 -0.659489 7 1 0 -1.064660 -0.043253 2.187512 8 1 0 3.364284 -1.922922 -0.322593 9 1 0 1.293855 -2.398082 0.962277 10 6 0 -0.827227 -0.670348 1.312905 11 6 0 -0.372684 1.883914 0.266742 12 1 0 2.126433 2.167150 -0.863041 13 1 0 3.788082 0.353370 -1.221848 14 1 0 -0.197520 2.789497 -0.346572 15 16 0 -2.004604 -0.287215 -0.065259 16 8 0 -1.560329 1.317057 -0.320546 17 8 0 -1.669107 -1.218220 -1.134807 18 1 0 -0.955527 -1.716886 1.634321 19 1 0 -0.629628 2.187994 1.299690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.419328 1.401827 0.000000 4 C 2.792435 2.432077 1.410827 0.000000 5 C 2.423374 2.809580 2.436075 1.398876 0.000000 6 C 1.400187 2.427815 2.801561 2.417157 1.396398 7 H 4.511974 3.301414 2.168905 2.839866 4.188029 8 H 1.089527 2.155258 3.406019 3.881599 3.408359 9 H 2.158308 1.088155 2.163689 3.420753 3.897717 10 C 3.790042 2.525298 1.484103 2.478848 3.770250 11 C 4.279979 3.778805 2.488198 1.496704 2.529559 12 H 3.410610 3.898481 3.424047 2.161951 1.088903 13 H 2.159925 3.411481 3.889832 3.404182 2.157040 14 H 4.840969 4.601873 3.436844 2.191018 2.685247 15 S 4.720025 3.706157 2.646689 3.010820 4.226670 16 O 4.862566 4.168204 2.889877 2.408764 3.508651 17 O 4.420304 3.579325 2.994871 3.484490 4.382536 18 H 4.055907 2.671065 2.170636 3.427464 4.597483 19 H 4.876855 4.222005 2.876679 2.179567 3.279190 6 7 8 9 10 6 C 0.000000 7 H 4.866956 0.000000 8 H 2.159248 5.426724 0.000000 9 H 3.413273 3.550917 2.482609 0.000000 10 C 4.277456 1.102071 4.670392 2.758077 0.000000 11 C 3.797024 2.807518 5.366959 4.647215 2.797377 12 H 2.158735 4.937087 4.307325 4.986613 4.637913 13 H 1.088451 5.943917 2.483902 4.308371 5.364144 14 H 4.062414 3.898459 5.907107 5.554121 3.888563 15 S 4.938163 2.453159 5.618427 4.048632 1.852658 16 O 4.600593 2.895942 5.894852 4.857392 2.674953 17 O 4.773096 3.575431 5.146973 3.816934 2.645793 18 H 4.843035 1.766062 4.746866 2.444461 1.102275 19 H 4.503223 2.440480 5.956742 4.984549 2.865195 11 12 13 14 15 11 C 0.000000 12 H 2.757212 0.000000 13 H 4.676584 2.485883 0.000000 14 H 1.107663 2.460653 4.752457 0.000000 15 S 2.736273 4.870917 5.941654 3.579224 0.000000 16 O 1.441088 3.822195 5.508769 2.006491 1.684113 17 O 3.642566 5.093203 5.679647 4.341506 1.457142 18 H 3.895605 5.551669 5.911471 4.980562 2.456236 19 H 1.107007 3.503386 5.407417 1.805187 3.143295 16 17 18 19 16 O 0.000000 17 O 2.665048 0.000000 18 H 3.659521 2.902746 0.000000 19 H 2.061528 4.313883 3.932718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8415967 0.8482588 0.7012599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3105772864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000152 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732484242066E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-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 0.001392573 0.000163289 0.001379990 2 6 0.000560521 -0.000270296 -0.000189162 3 6 0.000007402 -0.000661819 -0.001182914 4 6 -0.000369865 -0.000788975 -0.001726102 5 6 0.000182865 -0.000536620 -0.000641943 6 6 0.001260329 0.000172904 0.001305096 7 1 0.000117152 -0.000085784 0.000002144 8 1 0.000161699 0.000064886 0.000235603 9 1 0.000047539 -0.000024037 -0.000019923 10 6 0.000319689 -0.000625639 -0.000335682 11 6 -0.000104173 -0.000344305 -0.001759440 12 1 -0.000001938 -0.000058951 -0.000089332 13 1 0.000142971 0.000054680 0.000243146 14 1 -0.000038754 -0.000138570 -0.000257304 15 16 -0.001995635 -0.000215572 0.002662019 16 8 -0.002112900 0.000260570 0.001514169 17 8 0.000235068 0.003006456 -0.000890399 18 1 0.000037953 -0.000060071 -0.000050221 19 1 0.000157504 0.000087855 -0.000199745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006456 RMS 0.000897893 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008231678 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.63737 # 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 2.648339 -1.127212 -0.140531 2 6 0 1.477060 -1.401094 0.568479 3 6 0 0.514021 -0.396029 0.733980 4 6 0 0.747640 0.890346 0.203789 5 6 0 1.943555 1.168310 -0.466557 6 6 0 2.886152 0.154555 -0.651077 7 1 0 -1.056141 -0.049102 2.188169 8 1 0 3.378512 -1.919043 -0.304464 9 1 0 1.297750 -2.399839 0.961461 10 6 0 -0.825075 -0.674441 1.310436 11 6 0 -0.372920 1.881679 0.255249 12 1 0 2.126212 2.162986 -0.870333 13 1 0 3.801236 0.357405 -1.204419 14 1 0 -0.199388 2.780889 -0.368151 15 16 0 -2.009452 -0.287693 -0.058949 16 8 0 -1.570967 1.318205 -0.312486 17 8 0 -1.668697 -1.204070 -1.139692 18 1 0 -0.952439 -1.721610 1.630468 19 1 0 -0.617376 2.196494 1.288255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.419651 1.401781 0.000000 4 C 2.793162 2.432232 1.410830 0.000000 5 C 2.423311 2.809049 2.435572 1.398871 0.000000 6 C 1.400049 2.427529 2.801522 2.417730 1.396509 7 H 4.506477 3.296723 2.168048 2.841470 4.186625 8 H 1.089506 2.155417 3.406354 3.882329 3.408391 9 H 2.158253 1.088154 2.163616 3.420819 3.897177 10 C 3.791427 2.525540 1.484249 2.479246 3.770775 11 C 4.282298 3.781156 2.490743 1.497012 2.529022 12 H 3.410371 3.897980 3.423673 2.161900 1.088935 13 H 2.159888 3.411346 3.889837 3.404633 2.157078 14 H 4.840932 4.601819 3.437507 2.190464 2.683710 15 S 4.733547 3.713367 2.647336 3.009711 4.232298 16 O 4.879772 4.178655 2.894972 2.413616 3.521089 17 O 4.431821 3.585033 2.987949 3.468459 4.373747 18 H 4.056519 2.670771 2.170567 3.427534 4.597382 19 H 4.873741 4.224617 2.882440 2.178385 3.270305 6 7 8 9 10 6 C 0.000000 7 H 4.862557 0.000000 8 H 2.159252 5.419967 0.000000 9 H 3.412950 3.545642 2.482600 0.000000 10 C 4.278782 1.102204 4.671947 2.757747 0.000000 11 C 3.798148 2.816183 5.369545 4.649868 2.802073 12 H 2.158559 4.937118 4.307137 4.986100 4.638625 13 H 1.088446 5.938771 2.484116 4.308233 5.365814 14 H 4.061802 3.908663 5.907182 5.554209 3.892100 15 S 4.951074 2.452604 5.634868 4.054624 1.851361 16 O 4.618943 2.896178 5.914152 4.865832 2.675980 17 O 4.778206 3.575449 5.165571 3.826815 2.644869 18 H 4.843575 1.766087 4.747639 2.443545 1.102363 19 H 4.495023 2.458671 5.953279 4.990068 2.878524 11 12 13 14 15 11 C 0.000000 12 H 2.755309 0.000000 13 H 4.677352 2.485446 0.000000 14 H 1.107845 2.458131 4.751591 0.000000 15 S 2.735531 4.875232 5.957545 3.576050 0.000000 16 O 1.440536 3.833273 5.529851 2.005934 1.683882 17 O 3.625844 5.080448 5.688811 4.316717 1.457349 18 H 3.900097 5.551772 5.912386 4.983378 2.455101 19 H 1.107235 3.491118 5.396277 1.805523 3.150241 16 17 18 19 16 O 0.000000 17 O 2.656255 0.000000 18 H 3.660344 2.907689 0.000000 19 H 2.059878 4.308601 3.947267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8495777 0.8454004 0.6992940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2612323078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.737023584117E-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=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275003 0.000168520 0.001310568 2 6 0.000560635 -0.000192911 -0.000071791 3 6 0.000045032 -0.000563686 -0.001046493 4 6 -0.000291467 -0.000691906 -0.001558463 5 6 0.000196563 -0.000494646 -0.000620883 6 6 0.001124508 0.000152795 0.001151682 7 1 0.000098792 -0.000072751 -0.000007348 8 1 0.000144057 0.000063313 0.000221863 9 1 0.000049148 -0.000015186 -0.000002865 10 6 0.000299841 -0.000558713 -0.000373023 11 6 -0.000057523 -0.000290364 -0.001582989 12 1 0.000001043 -0.000056383 -0.000087186 13 1 0.000123389 0.000047103 0.000213417 14 1 -0.000041817 -0.000137737 -0.000234407 15 16 -0.001733406 -0.000245055 0.002146732 16 8 -0.001896302 0.000257729 0.001664946 17 8 -0.000089079 0.002599269 -0.000879623 18 1 0.000035993 -0.000052722 -0.000047685 19 1 0.000155590 0.000083329 -0.000196452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599269 RMS 0.000800397 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009851180 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90308 # 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 2.657701 -1.125863 -0.130909 2 6 0 1.481181 -1.402452 0.568450 3 6 0 0.514353 -0.399860 0.726523 4 6 0 0.745589 0.885376 0.192589 5 6 0 1.944832 1.165036 -0.471146 6 6 0 2.894384 0.155408 -0.642908 7 1 0 -1.048181 -0.054840 2.188029 8 1 0 3.392809 -1.914950 -0.285625 9 1 0 1.302234 -2.401051 0.961966 10 6 0 -0.822872 -0.678572 1.307460 11 6 0 -0.372816 1.879577 0.243803 12 1 0 2.126151 2.158672 -0.878156 13 1 0 3.813959 0.361207 -1.187639 14 1 0 -0.201458 2.771895 -0.390312 15 16 0 -2.014127 -0.288263 -0.053307 16 8 0 -1.581556 1.319433 -0.302964 17 8 0 -1.669846 -1.190561 -1.144935 18 1 0 -0.949211 -1.726319 1.626240 19 1 0 -0.604107 2.205702 1.276581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419961 1.401761 0.000000 4 C 2.793905 2.432390 1.410811 0.000000 5 C 2.423254 2.808509 2.435074 1.398906 0.000000 6 C 1.399934 2.427232 2.801466 2.418311 1.396603 7 H 4.500903 3.291924 2.167152 2.843132 4.185384 8 H 1.089486 2.155556 3.406678 3.883077 3.408426 9 H 2.158188 1.088153 2.163552 3.420877 3.896629 10 C 3.792540 2.525628 1.484364 2.479706 3.771275 11 C 4.284520 3.783439 2.493174 1.497294 2.528481 12 H 3.410146 3.897468 3.423299 2.161881 1.088966 13 H 2.159858 3.411187 3.889812 3.405095 2.157113 14 H 4.840930 4.601703 3.437985 2.189892 2.682368 15 S 4.746954 3.720910 2.648358 3.008975 4.237927 16 O 4.896976 4.189078 2.899766 2.418591 3.533771 17 O 4.445233 3.592986 2.982999 3.454389 4.366775 18 H 4.056838 2.670321 2.170484 3.427631 4.597222 19 H 4.870293 4.227133 2.888334 2.177150 3.261078 6 7 8 9 10 6 C 0.000000 7 H 4.858212 0.000000 8 H 2.159273 5.413074 0.000000 9 H 3.412630 3.540111 2.482596 0.000000 10 C 4.279889 1.102364 4.673170 2.757240 0.000000 11 C 3.799159 2.824553 5.372025 4.652453 2.806785 12 H 2.158378 4.937359 4.306961 4.985576 4.639354 13 H 1.088441 5.933686 2.484328 4.308089 5.367202 14 H 4.061287 3.918573 5.907304 5.554199 3.895422 15 S 4.963664 2.451759 5.651110 4.061145 1.850167 16 O 4.637301 2.894505 5.933451 4.874248 2.676022 17 O 4.784961 3.575608 5.185906 3.838955 2.644568 18 H 4.843877 1.766138 4.748047 2.442443 1.102432 19 H 4.486378 2.477497 5.949421 4.995528 2.892723 11 12 13 14 15 11 C 0.000000 12 H 2.753456 0.000000 13 H 4.677986 2.485027 0.000000 14 H 1.108015 2.455972 4.750866 0.000000 15 S 2.735271 4.879526 5.972864 3.572662 0.000000 16 O 1.440058 3.844770 5.550894 2.005479 1.683489 17 O 3.610626 5.069331 5.699291 4.292630 1.457505 18 H 3.904593 5.551847 5.912991 4.985935 2.454165 19 H 1.107468 3.478421 5.384594 1.805888 3.158579 16 17 18 19 16 O 0.000000 17 O 2.648920 0.000000 18 H 3.660368 2.913033 0.000000 19 H 2.058116 4.305129 3.962594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8572793 0.8424012 0.6972236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1987710171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000187 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741126331910E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-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 0.001165666 0.000175318 0.001238265 2 6 0.000555741 -0.000127619 0.000027227 3 6 0.000071859 -0.000485162 -0.000924848 4 6 -0.000230856 -0.000610225 -0.001399425 5 6 0.000198348 -0.000454827 -0.000593819 6 6 0.000994887 0.000136937 0.001007046 7 1 0.000083019 -0.000066269 -0.000013366 8 1 0.000128141 0.000062460 0.000208105 9 1 0.000050402 -0.000007588 0.000011529 10 6 0.000275800 -0.000519213 -0.000403288 11 6 -0.000024009 -0.000244657 -0.001425303 12 1 0.000002629 -0.000053554 -0.000083836 13 1 0.000105881 0.000040861 0.000185011 14 1 -0.000044032 -0.000136686 -0.000211722 15 16 -0.001514992 -0.000237301 0.001726398 16 8 -0.001674645 0.000255063 0.001739175 17 8 -0.000328028 0.002243635 -0.000844193 18 1 0.000033635 -0.000048805 -0.000048988 19 1 0.000150555 0.000077631 -0.000193968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243635 RMS 0.000717002 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011691860 at pt 72 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.16880 # 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 2.667141 -1.124318 -0.120903 2 6 0 1.485690 -1.403465 0.569155 3 6 0 0.514883 -0.403492 0.719268 4 6 0 0.743797 0.880520 0.181508 5 6 0 1.946205 1.161741 -0.475965 6 6 0 2.902432 0.156241 -0.635059 7 1 0 -1.040787 -0.060829 2.187272 8 1 0 3.407140 -1.910594 -0.266184 9 1 0 1.307331 -2.401727 0.963796 10 6 0 -0.820657 -0.682869 1.303978 11 6 0 -0.372411 1.877589 0.232428 12 1 0 2.126158 2.154238 -0.886427 13 1 0 3.826134 0.364806 -1.171684 14 1 0 -0.203699 2.762539 -0.412905 15 16 0 -2.018652 -0.288845 -0.048277 16 8 0 -1.591928 1.320736 -0.292230 17 8 0 -1.672393 -1.177691 -1.150421 18 1 0 -0.945892 -1.731236 1.621358 19 1 0 -0.590040 2.215515 1.264631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420267 1.401765 0.000000 4 C 2.794653 2.432543 1.410772 0.000000 5 C 2.423197 2.807959 2.434588 1.398979 0.000000 6 C 1.399839 2.426927 2.801409 2.418898 1.396678 7 H 4.495266 3.286953 2.166232 2.844990 4.184451 8 H 1.089466 2.155677 3.406996 3.883831 3.408458 9 H 2.158108 1.088155 2.163495 3.420921 3.896072 10 C 3.793402 2.525561 1.484454 2.480250 3.771778 11 C 4.286626 3.785662 2.495523 1.497550 2.527892 12 H 3.409930 3.896944 3.422930 2.161889 1.088996 13 H 2.159836 3.411008 3.889776 3.405568 2.157142 14 H 4.840934 4.601528 3.438303 2.189307 2.681159 15 S 4.760247 3.728809 2.649731 3.008545 4.243490 16 O 4.913991 4.199403 2.904263 2.423597 3.546466 17 O 4.460304 3.602971 2.979815 3.442127 4.361431 18 H 4.056826 2.669673 2.170376 3.427752 4.596988 19 H 4.866561 4.229581 2.894387 2.175888 3.251562 6 7 8 9 10 6 C 0.000000 7 H 4.854034 0.000000 8 H 2.159308 5.406027 0.000000 9 H 3.412314 3.534170 2.482591 0.000000 10 C 4.280813 1.102543 4.674075 2.756543 0.000000 11 C 3.800021 2.832950 5.374379 4.654995 2.811599 12 H 2.158189 4.937984 4.306795 4.985040 4.640126 13 H 1.088435 5.928800 2.484538 4.307940 5.368350 14 H 4.060811 3.928491 5.907441 5.554112 3.898610 15 S 4.975890 2.450692 5.667166 4.068259 1.849065 16 O 4.655410 2.891437 5.952550 4.882626 2.675289 17 O 4.793119 3.575822 5.207751 3.853172 2.644688 18 H 4.843923 1.766217 4.748039 2.441099 1.102491 19 H 4.477364 2.497234 5.945218 5.000945 2.907811 11 12 13 14 15 11 C 0.000000 12 H 2.751584 0.000000 13 H 4.678442 2.484625 0.000000 14 H 1.108176 2.454075 4.750202 0.000000 15 S 2.735387 4.883708 5.987556 3.569027 0.000000 16 O 1.439643 3.856417 5.571591 2.005128 1.682961 17 O 3.596798 5.059687 5.710826 4.269239 1.457623 18 H 3.909172 5.551881 5.913265 4.988295 2.453363 19 H 1.107701 3.465334 5.372462 1.806273 3.168040 16 17 18 19 16 O 0.000000 17 O 2.642935 0.000000 18 H 3.659742 2.918385 0.000000 19 H 2.056265 4.303232 3.978784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8646913 0.8393007 0.6950763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1251820467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000199 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) = -0.744844160424E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.001064111 0.000182564 0.001162833 2 6 0.000545513 -0.000074425 0.000106800 3 6 0.000090827 -0.000423296 -0.000814855 4 6 -0.000184594 -0.000542086 -0.001249484 5 6 0.000190717 -0.000417768 -0.000562661 6 6 0.000874169 0.000124945 0.000874347 7 1 0.000069679 -0.000063633 -0.000016799 8 1 0.000113749 0.000062023 0.000194182 9 1 0.000051087 -0.000001265 0.000022883 10 6 0.000250084 -0.000495438 -0.000423058 11 6 -0.000002335 -0.000208182 -0.001284042 12 1 0.000002988 -0.000050683 -0.000079776 13 1 0.000090468 0.000035859 0.000158802 14 1 -0.000045499 -0.000135214 -0.000189501 15 16 -0.001332105 -0.000207523 0.001390128 16 8 -0.001456132 0.000249158 0.001747805 17 8 -0.000496506 0.001940894 -0.000794247 18 1 0.000030927 -0.000046783 -0.000051885 19 1 0.000142853 0.000070853 -0.000191472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940894 RMS 0.000644682 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013706495 at pt 72 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 = 7.43455 # 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 2.676630 -1.122556 -0.110575 2 6 0 1.490570 -1.404153 0.570565 3 6 0 0.515588 -0.406976 0.712244 4 6 0 0.742220 0.875750 0.170617 5 6 0 1.947608 1.158431 -0.480974 6 6 0 2.910244 0.157080 -0.627577 7 1 0 -1.033932 -0.067326 2.186062 8 1 0 3.421479 -1.905937 -0.246251 9 1 0 1.313042 -2.401901 0.966889 10 6 0 -0.818459 -0.687424 1.300020 11 6 0 -0.371752 1.875682 0.221132 12 1 0 2.126138 2.149704 -0.895081 13 1 0 3.837697 0.368246 -1.156650 14 1 0 -0.206086 2.752831 -0.435796 15 16 0 -2.023050 -0.289378 -0.043782 16 8 0 -1.601947 1.322093 -0.280550 17 8 0 -1.676171 -1.165401 -1.156067 18 1 0 -0.942530 -1.736513 1.615656 19 1 0 -0.575400 2.225810 1.252369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420576 1.401793 0.000000 4 C 2.795396 2.432682 1.410712 0.000000 5 C 2.423133 2.807393 2.434122 1.399085 0.000000 6 C 1.399762 2.426616 2.801367 2.419489 1.396734 7 H 4.489580 3.281775 2.165298 2.847127 4.183915 8 H 1.089446 2.155780 3.407315 3.884583 3.408481 9 H 2.158014 1.088159 2.163447 3.420947 3.895503 10 C 3.794044 2.525356 1.484525 2.480884 3.772300 11 C 4.288601 3.787832 2.497818 1.497783 2.527219 12 H 3.409718 3.896404 3.422568 2.161920 1.089026 13 H 2.159824 3.410817 3.889748 3.406049 2.157166 14 H 4.840914 4.601296 3.438487 2.188711 2.680029 15 S 4.773431 3.737067 2.651432 3.008357 4.248931 16 O 4.930661 4.209569 2.908483 2.428557 3.558974 17 O 4.476804 3.614763 2.978188 3.431472 4.357490 18 H 4.056494 2.668830 2.170237 3.427891 4.596679 19 H 4.862599 4.231987 2.900612 2.174620 3.241812 6 7 8 9 10 6 C 0.000000 7 H 4.850098 0.000000 8 H 2.159353 5.398826 0.000000 9 H 3.412002 3.527735 2.482578 0.000000 10 C 4.281594 1.102733 4.674698 2.755668 0.000000 11 C 3.800711 2.841605 5.376588 4.657511 2.816569 12 H 2.157992 4.939100 4.306635 4.984492 4.640949 13 H 1.088429 5.924206 2.484747 4.307785 5.369307 14 H 4.060323 3.938624 5.907561 5.553966 3.901719 15 S 4.987739 2.449462 5.683059 4.075993 1.848048 16 O 4.673066 2.887439 5.971278 4.890950 2.673988 17 O 4.802443 3.576041 5.230889 3.869272 2.645089 18 H 4.843723 1.766324 4.747629 2.439518 1.102546 19 H 4.468060 2.518037 5.940727 5.006338 2.923744 11 12 13 14 15 11 C 0.000000 12 H 2.749631 0.000000 13 H 4.678687 2.484239 0.000000 14 H 1.108327 2.452341 4.749533 0.000000 15 S 2.735773 4.887698 6.001609 3.565119 0.000000 16 O 1.439279 3.867971 5.591699 2.004879 1.682328 17 O 3.584184 5.051295 5.723182 4.246467 1.457710 18 H 3.913878 5.551864 5.913227 4.990492 2.452642 19 H 1.107931 3.451904 5.359976 1.806667 3.178344 16 17 18 19 16 O 0.000000 17 O 2.638118 0.000000 18 H 3.658619 2.923499 0.000000 19 H 2.054347 4.302624 3.995843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8718253 0.8361316 0.6928786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0425451788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000580 -0.000103 -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) = -0.748217259699E-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=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 0.000969199 0.000189068 0.001084780 2 6 0.000529723 -0.000032349 0.000167406 3 6 0.000103732 -0.000374488 -0.000715062 4 6 -0.000149492 -0.000484951 -0.001109391 5 6 0.000176878 -0.000383414 -0.000528535 6 6 0.000763554 0.000116042 0.000755134 7 1 0.000058532 -0.000062981 -0.000018448 8 1 0.000100621 0.000061727 0.000180108 9 1 0.000051050 0.000003867 0.000031232 10 6 0.000224456 -0.000479264 -0.000431458 11 6 0.000009641 -0.000180093 -0.001157020 12 1 0.000002492 -0.000047861 -0.000075234 13 1 0.000077001 0.000031875 0.000135269 14 1 -0.000046318 -0.000133159 -0.000168020 15 16 -0.001176679 -0.000168146 0.001125389 16 8 -0.001247175 0.000238865 0.001704066 17 8 -0.000608386 0.001687524 -0.000736821 18 1 0.000028037 -0.000045533 -0.000054951 19 1 0.000133133 0.000063269 -0.000188444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704066 RMS 0.000580872 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015859251 at pt 72 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70033 # 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 2.686144 -1.120565 -0.099983 2 6 0 1.495794 -1.404543 0.572633 3 6 0 0.516446 -0.410360 0.705471 4 6 0 0.740821 0.871033 0.159966 5 6 0 1.948989 1.155109 -0.486136 6 6 0 2.917793 0.157944 -0.620477 7 1 0 -1.027574 -0.074501 2.184540 8 1 0 3.435805 -1.900948 -0.225930 9 1 0 1.319341 -2.401617 0.971142 10 6 0 -0.816297 -0.692292 1.295634 11 6 0 -0.370894 1.873818 0.209910 12 1 0 2.126012 2.145081 -0.904062 13 1 0 3.848627 0.371575 -1.142566 14 1 0 -0.208607 2.742778 -0.458878 15 16 0 -2.027342 -0.289826 -0.039731 16 8 0 -1.611513 1.323476 -0.268176 17 8 0 -1.681022 -1.153594 -1.161818 18 1 0 -0.939165 -1.742245 1.609053 19 1 0 -0.560391 2.236469 1.239759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420896 1.401844 0.000000 4 C 2.796125 2.432801 1.410634 0.000000 5 C 2.423056 2.806812 2.433680 1.399220 0.000000 6 C 1.399700 2.426306 2.801352 2.420081 1.396770 7 H 4.483859 3.276376 2.164357 2.849588 4.183823 8 H 1.089427 2.155868 3.407641 3.885322 3.408490 9 H 2.157905 1.088165 2.163406 3.420954 3.894922 10 C 3.794504 2.525034 1.484582 2.481601 3.772851 11 C 4.290437 3.789953 2.500085 1.497994 2.526437 12 H 3.409507 3.895848 3.422218 2.161969 1.089057 13 H 2.159821 3.410620 3.889742 3.406538 2.157185 14 H 4.840848 4.601007 3.438559 2.188107 2.678929 15 S 4.786513 3.745674 2.653434 3.008355 4.254213 16 O 4.946866 4.219526 2.912453 2.433411 3.571139 17 O 4.494521 3.628147 2.977924 3.422214 4.354726 18 H 4.055879 2.667814 2.170065 3.428036 4.596293 19 H 4.858454 4.234374 2.907016 2.173367 3.231879 6 7 8 9 10 6 C 0.000000 7 H 4.846449 0.000000 8 H 2.159407 5.391477 0.000000 9 H 3.411694 3.520769 2.482554 0.000000 10 C 4.282268 1.102931 4.675081 2.754639 0.000000 11 C 3.801214 2.850673 5.378640 4.660013 2.821720 12 H 2.157788 4.940760 4.306480 4.983932 4.641824 13 H 1.088424 5.919962 2.484955 4.307626 5.370116 14 H 4.059786 3.949105 5.907638 5.553772 3.904780 15 S 4.999213 2.448118 5.698804 4.084338 1.847108 16 O 4.690117 2.882905 5.989500 4.899197 2.672300 17 O 4.812721 3.576247 5.255125 3.887063 2.645679 18 H 4.843310 1.766457 4.746863 2.437734 1.102601 19 H 4.458532 2.539971 5.935996 5.011725 2.940450 11 12 13 14 15 11 C 0.000000 12 H 2.747555 0.000000 13 H 4.678705 2.483870 0.000000 14 H 1.108470 2.450689 4.748808 0.000000 15 S 2.736329 4.891441 6.015040 3.560923 0.000000 16 O 1.438951 3.879237 5.611043 2.004728 1.681619 17 O 3.572575 5.043927 5.736159 4.224197 1.457777 18 H 3.918730 5.551789 5.912917 4.992543 2.451967 19 H 1.108158 3.438180 5.347218 1.807061 3.189233 16 17 18 19 16 O 0.000000 17 O 2.634255 0.000000 18 H 3.657142 2.928240 0.000000 19 H 2.052384 4.303011 4.013728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8787060 0.8329205 0.6906535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9528465349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751276884795E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 0.000879801 0.000193827 0.001004847 2 6 0.000508343 0.000000093 0.000210490 3 6 0.000111833 -0.000335271 -0.000624706 4 6 -0.000122705 -0.000436115 -0.000979736 5 6 0.000159865 -0.000351394 -0.000492078 6 6 0.000663428 0.000109211 0.000649775 7 1 0.000049285 -0.000063108 -0.000018965 8 1 0.000088511 0.000061334 0.000165953 9 1 0.000050205 0.000007938 0.000036828 10 6 0.000199992 -0.000465343 -0.000429275 11 6 0.000014237 -0.000158685 -0.001042361 12 1 0.000001550 -0.000045113 -0.000070310 13 1 0.000065281 0.000028652 0.000114579 14 1 -0.000046605 -0.000130484 -0.000147514 15 16 -0.001042046 -0.000127873 0.000918997 16 8 -0.001052502 0.000224533 0.001621770 17 8 -0.000675705 0.001476897 -0.000676215 18 1 0.000025143 -0.000044310 -0.000057397 19 1 0.000122088 0.000055210 -0.000184682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621770 RMS 0.000523595 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018141121 at pt 72 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.96612 # 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 2.695659 -1.118340 -0.089182 2 6 0 1.501326 -1.404664 0.575296 3 6 0 0.517438 -0.413683 0.698959 4 6 0 0.739567 0.866344 0.149587 5 6 0 1.950313 1.151776 -0.491415 6 6 0 2.925070 0.158854 -0.613751 7 1 0 -1.021659 -0.082449 2.182816 8 1 0 3.450093 -1.895611 -0.205321 9 1 0 1.326184 -2.400923 0.976435 10 6 0 -0.814179 -0.697504 1.290874 11 6 0 -0.369885 1.871959 0.198748 12 1 0 2.125728 2.140382 -0.913316 13 1 0 3.858934 0.374838 -1.129411 14 1 0 -0.211255 2.732377 -0.482080 15 16 0 -2.031545 -0.290169 -0.036035 16 8 0 -1.620563 1.324854 -0.255328 17 8 0 -1.686799 -1.142161 -1.167636 18 1 0 -0.935821 -1.748481 1.601535 19 1 0 -0.545186 2.247392 1.226767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421230 1.401917 0.000000 4 C 2.796833 2.432896 1.410539 0.000000 5 C 2.422964 2.806216 2.433266 1.399379 0.000000 6 C 1.399651 2.425999 2.801374 2.420671 1.396786 7 H 4.478113 3.270753 2.163416 2.852393 4.184189 8 H 1.089409 2.155943 3.407976 3.886040 3.408483 9 H 2.157782 1.088172 2.163373 3.420940 3.894328 10 C 3.794815 2.524617 1.484629 2.482395 3.773434 11 C 4.292127 3.792028 2.502342 1.498187 2.525531 12 H 3.409294 3.895279 3.421882 2.162031 1.089088 13 H 2.159829 3.410421 3.889768 3.407031 2.157198 14 H 4.840716 4.600661 3.438537 2.187497 2.677828 15 S 4.799494 3.754597 2.655708 3.008494 4.259316 16 O 4.962517 4.229231 2.916200 2.438115 3.582855 17 O 4.513266 3.642919 2.978845 3.414150 4.352931 18 H 4.055028 2.666657 2.169860 3.428175 4.595835 19 H 4.854168 4.236760 2.913601 2.172142 3.221807 6 7 8 9 10 6 C 0.000000 7 H 4.843107 0.000000 8 H 2.159465 5.383988 0.000000 9 H 3.411390 3.513267 2.482515 0.000000 10 C 4.282864 1.103133 4.675263 2.753482 0.000000 11 C 3.801528 2.860253 5.380529 4.662507 2.827062 12 H 2.157578 4.942980 4.306326 4.983360 4.642747 13 H 1.088419 5.916092 2.485162 4.307465 5.370817 14 H 4.059174 3.960009 5.907651 5.553535 3.907808 15 S 5.010330 2.446696 5.714408 4.093253 1.846237 16 O 4.706464 2.878148 6.007117 4.907339 2.670380 17 O 4.823771 3.576441 5.280284 3.906352 2.646405 18 H 4.842716 1.766612 4.745800 2.435795 1.102660 19 H 4.448840 2.563048 5.931072 5.017123 2.957851 11 12 13 14 15 11 C 0.000000 12 H 2.745327 0.000000 13 H 4.678492 2.483515 0.000000 14 H 1.108606 2.449064 4.747996 0.000000 15 S 2.736976 4.894908 6.027889 3.556431 0.000000 16 O 1.438647 3.890082 5.629515 2.004667 1.680862 17 O 3.561767 5.037374 5.749600 4.202293 1.457827 18 H 3.923733 5.551650 5.912378 4.994450 2.451310 19 H 1.108379 3.424206 5.334258 1.807450 3.200492 16 17 18 19 16 O 0.000000 17 O 2.631132 0.000000 18 H 3.655434 2.932559 0.000000 19 H 2.050394 4.304128 4.032375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853642 0.8296883 0.6884198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8578558396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000568 -0.000117 -0.000171 Rot= 1.000000 0.000217 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) = -0.754047879470E-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=5.89D-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 0.000794919 0.000195976 0.000923904 2 6 0.000481797 0.000024440 0.000237943 3 6 0.000115993 -0.000302568 -0.000543326 4 6 -0.000102010 -0.000393275 -0.000860709 5 6 0.000142275 -0.000321318 -0.000453779 6 6 0.000573627 0.000103673 0.000557822 7 1 0.000041632 -0.000063263 -0.000018848 8 1 0.000077228 0.000060655 0.000151815 9 1 0.000048538 0.000011086 0.000040018 10 6 0.000177239 -0.000450388 -0.000418159 11 6 0.000013567 -0.000142052 -0.000938563 12 1 0.000000514 -0.000042421 -0.000065053 13 1 0.000055113 0.000025960 0.000096692 14 1 -0.000046491 -0.000127280 -0.000128139 15 16 -0.000923178 -0.000091901 0.000758331 16 8 -0.000875172 0.000207298 0.001513894 17 8 -0.000708320 0.001301057 -0.000614749 18 1 0.000022375 -0.000042671 -0.000058856 19 1 0.000110354 0.000046992 -0.000180238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513894 RMS 0.000471437 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020582091 at pt 72 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.23193 # 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 2.705152 -1.115883 -0.078223 2 6 0 1.507124 -1.404545 0.578487 3 6 0 0.518547 -0.416973 0.692708 4 6 0 0.738431 0.861666 0.139494 5 6 0 1.951561 1.148437 -0.496774 6 6 0 2.932078 0.159821 -0.607375 7 1 0 -1.016135 -0.091211 2.180976 8 1 0 3.464316 -1.889926 -0.184515 9 1 0 1.333508 -2.399865 0.982632 10 6 0 -0.812107 -0.703068 1.285792 11 6 0 -0.368769 1.870076 0.187619 12 1 0 2.125265 2.135618 -0.922781 13 1 0 3.868650 0.378068 -1.117127 14 1 0 -0.214031 2.721620 -0.505365 15 16 0 -2.035670 -0.290405 -0.032615 16 8 0 -1.629064 1.326202 -0.242180 17 8 0 -1.693374 -1.130999 -1.173496 18 1 0 -0.932513 -1.755232 1.593125 19 1 0 -0.529918 2.258510 1.213354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421580 1.402009 0.000000 4 C 2.797515 2.432964 1.410429 0.000000 5 C 2.422855 2.805606 2.432880 1.399557 0.000000 6 C 1.399613 2.425696 2.801435 2.421258 1.396785 7 H 4.472349 3.264912 2.162478 2.855542 4.185008 8 H 1.089390 2.156007 3.408323 3.886733 3.408458 9 H 2.157645 1.088181 2.163348 3.420903 3.893723 10 C 3.795005 2.524121 1.484669 2.483255 3.774053 11 C 4.293670 3.794060 2.504603 1.498365 2.524497 12 H 3.409077 3.894696 3.421559 2.162104 1.089120 13 H 2.159847 3.410223 3.889831 3.407527 2.157206 14 H 4.840507 4.600255 3.438432 2.186883 2.676709 15 S 4.812368 3.763794 2.658221 3.008741 4.264238 16 O 4.977558 4.238649 2.919745 2.442642 3.594064 17 O 4.532867 3.658888 2.980796 3.407100 4.351935 18 H 4.053983 2.665389 2.169623 3.428301 4.595308 19 H 4.849781 4.239171 2.920370 2.170958 3.211626 6 7 8 9 10 6 C 0.000000 7 H 4.840073 0.000000 8 H 2.159526 5.376371 0.000000 9 H 3.411091 3.505243 2.482461 0.000000 10 C 4.283408 1.103336 4.675279 2.752215 0.000000 11 C 3.801654 2.870401 5.382252 4.664995 2.832597 12 H 2.157360 4.945752 4.306170 4.982779 4.643715 13 H 1.088415 5.912599 2.485367 4.307301 5.371440 14 H 4.058475 3.971375 5.907584 5.553253 3.910809 15 S 5.021113 2.445224 5.729868 4.102671 1.845426 16 O 4.722058 2.873400 6.024062 4.915340 2.668343 17 O 4.835444 3.576632 5.306206 3.926948 2.647235 18 H 4.841972 1.766785 4.744496 2.433742 1.102724 19 H 4.439028 2.587255 5.925999 5.022554 2.975874 11 12 13 14 15 11 C 0.000000 12 H 2.742937 0.000000 13 H 4.678052 2.483173 0.000000 14 H 1.108737 2.447435 4.747081 0.000000 15 S 2.737652 4.898098 6.040200 3.551641 0.000000 16 O 1.438357 3.900431 5.647066 2.004689 1.680078 17 O 3.551572 5.031466 5.763382 4.180614 1.457866 18 H 3.928882 5.551442 5.911650 4.996207 2.450655 19 H 1.108595 3.410010 5.321147 1.807831 3.211962 16 17 18 19 16 O 0.000000 17 O 2.628559 0.000000 18 H 3.653596 2.936455 0.000000 19 H 2.048390 4.305747 4.051720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8918314 0.8264521 0.6861917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7590783297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000559 -0.000127 -0.000187 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) = -0.756550738020E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714069 0.000195182 0.000842660 2 6 0.000450458 0.000042189 0.000251922 3 6 0.000116953 -0.000274311 -0.000470495 4 6 -0.000085539 -0.000354451 -0.000752342 5 6 0.000125636 -0.000292729 -0.000413977 6 6 0.000493774 0.000098536 0.000478414 7 1 0.000035285 -0.000063010 -0.000018442 8 1 0.000066650 0.000059549 0.000137797 9 1 0.000046094 0.000013432 0.000041178 10 6 0.000156362 -0.000432587 -0.000400023 11 6 0.000009319 -0.000128448 -0.000844467 12 1 -0.000000367 -0.000039751 -0.000059508 13 1 0.000046316 0.000023624 0.000081436 14 1 -0.000046115 -0.000123738 -0.000109959 15 16 -0.000816510 -0.000062656 0.000632308 16 8 -0.000716648 0.000188593 0.001391639 17 8 -0.000714008 0.001152116 -0.000553577 18 1 0.000019809 -0.000040405 -0.000059219 19 1 0.000098459 0.000038866 -0.000175344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391639 RMS 0.000423434 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023251186 at pt 72 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.49775 # 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 2.714598 -1.113204 -0.067154 2 6 0 1.513141 -1.404212 0.582131 3 6 0 0.519757 -0.420247 0.686710 4 6 0 0.737393 0.856988 0.129692 5 6 0 1.952731 1.145098 -0.502173 6 6 0 2.938831 0.160855 -0.601314 7 1 0 -1.010952 -0.100789 2.179079 8 1 0 3.478436 -1.883907 -0.163600 9 1 0 1.341237 -2.398486 0.989594 10 6 0 -0.810082 -0.708976 1.280436 11 6 0 -0.367580 1.868146 0.176489 12 1 0 2.124626 2.130804 -0.932390 13 1 0 3.877824 0.381292 -1.105632 14 1 0 -0.216945 2.710490 -0.528739 15 16 0 -2.039727 -0.290539 -0.029403 16 8 0 -1.637009 1.327496 -0.228862 17 8 0 -1.700630 -1.120023 -1.179375 18 1 0 -0.929246 -1.762486 1.583871 19 1 0 -0.514681 2.269787 1.199474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396336 0.000000 3 C 2.421947 1.402119 0.000000 4 C 2.798169 2.433005 1.410307 0.000000 5 C 2.422728 2.804984 2.432521 1.399752 0.000000 6 C 1.399584 2.425400 2.801536 2.421838 1.396766 7 H 4.466573 3.258865 2.161548 2.859027 4.186259 8 H 1.089373 2.156062 3.408682 3.887396 3.408413 9 H 2.157496 1.088191 2.163331 3.420844 3.893107 10 C 3.795098 2.523559 1.484704 2.484177 3.774708 11 C 4.295071 3.796048 2.506877 1.498531 2.523335 12 H 3.408855 3.894101 3.421250 2.162184 1.089152 13 H 2.159873 3.410028 3.889932 3.408023 2.157208 14 H 4.840211 4.599783 3.438249 2.186266 2.675565 15 S 4.825123 3.773210 2.660939 3.009074 4.268991 16 O 4.991958 4.247750 2.923100 2.446982 3.604746 17 O 4.553166 3.675866 2.983634 3.400909 4.351600 18 H 4.052782 2.664038 2.169357 3.428406 4.594716 19 H 4.845330 4.241632 2.927332 2.169821 3.201351 6 7 8 9 10 6 C 0.000000 7 H 4.837337 0.000000 8 H 2.159588 5.368637 0.000000 9 H 3.410795 3.496724 2.482392 0.000000 10 C 4.283916 1.103539 4.675157 2.750856 0.000000 11 C 3.801601 2.881146 5.383809 4.667477 2.838321 12 H 2.157137 4.949050 4.306012 4.982188 4.644725 13 H 1.088411 5.909472 2.485571 4.307136 5.372008 14 H 4.057687 3.983217 5.907423 5.552918 3.913780 15 S 5.031588 2.443721 5.745168 4.112506 1.844666 16 O 4.736884 2.868819 6.040293 4.923162 2.666272 17 O 4.847618 3.576829 5.332733 3.948651 2.648151 18 H 4.841104 1.766971 4.743001 2.431615 1.102794 19 H 4.429128 2.612574 5.920822 5.028047 2.994469 11 12 13 14 15 11 C 0.000000 12 H 2.740382 0.000000 13 H 4.677395 2.482842 0.000000 14 H 1.108865 2.445797 4.746061 0.000000 15 S 2.738319 4.901033 6.052028 3.546554 0.000000 16 O 1.438075 3.910263 5.663692 2.004789 1.679287 17 O 3.541827 5.026078 5.777416 4.159023 1.457898 18 H 3.934168 5.551163 5.910764 4.997800 2.449989 19 H 1.108807 3.395601 5.307921 1.808200 3.223534 16 17 18 19 16 O 0.000000 17 O 2.626380 0.000000 18 H 3.651700 2.939952 0.000000 19 H 2.046380 4.307691 4.071713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8981371 0.8232260 0.6839793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6577638410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000549 -0.000138 -0.000203 Rot= 1.000000 0.000221 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) = -0.758803081502E-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=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 0.000636807 0.000191124 0.000762015 2 6 0.000415278 0.000054488 0.000254443 3 6 0.000115164 -0.000248758 -0.000405789 4 6 -0.000072180 -0.000318439 -0.000654233 5 6 0.000111113 -0.000265374 -0.000373178 6 6 0.000423148 0.000093550 0.000410365 7 1 0.000029996 -0.000062123 -0.000017974 8 1 0.000056708 0.000057934 0.000124007 9 1 0.000042964 0.000015071 0.000040668 10 6 0.000137313 -0.000411174 -0.000376690 11 6 0.000002740 -0.000116476 -0.000759178 12 1 -0.000000947 -0.000037065 -0.000053734 13 1 0.000038726 0.000021524 0.000068573 14 1 -0.000045615 -0.000120116 -0.000092946 15 16 -0.000719608 -0.000040689 0.000531861 16 8 -0.000577054 0.000169738 0.001263923 17 8 -0.000698816 0.001023249 -0.000493275 18 1 0.000017474 -0.000037454 -0.000058520 19 1 0.000086791 0.000030992 -0.000170338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263923 RMS 0.000378945 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026271798 at pt 71 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 8.76357 # 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 2.723970 -1.110322 -0.056020 2 6 0 1.519325 -1.403690 0.586151 3 6 0 0.521049 -0.423513 0.680948 4 6 0 0.736440 0.852310 0.120173 5 6 0 1.953833 1.141768 -0.507567 6 6 0 2.945348 0.161961 -0.595522 7 1 0 -1.006067 -0.111155 2.177164 8 1 0 3.492412 -1.877579 -0.142662 9 1 0 1.349282 -2.396830 0.997177 10 6 0 -0.808102 -0.715209 1.274847 11 6 0 -0.366348 1.866157 0.165312 12 1 0 2.123842 2.125959 -0.942065 13 1 0 3.886514 0.384531 -1.094823 14 1 0 -0.220012 2.698954 -0.552247 15 16 0 -2.043720 -0.290586 -0.026342 16 8 0 -1.644408 1.328720 -0.215453 17 8 0 -1.708459 -1.109167 -1.185250 18 1 0 -0.926019 -1.770208 1.573836 19 1 0 -0.499536 2.281224 1.185063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422331 1.402244 0.000000 4 C 2.798793 2.433020 1.410172 0.000000 5 C 2.422584 2.804350 2.432188 1.399961 0.000000 6 C 1.399562 2.425110 2.801675 2.422412 1.396732 7 H 4.460787 3.252626 2.160628 2.862832 4.187912 8 H 1.089355 2.156110 3.409053 3.888028 3.408349 9 H 2.157335 1.088202 2.163320 3.420764 3.892482 10 C 3.795110 2.522940 1.484738 2.485156 3.775401 11 C 4.296333 3.797995 2.509171 1.498687 2.522052 12 H 3.408627 3.893496 3.420953 2.162271 1.089184 13 H 2.159908 3.409837 3.890070 3.408518 2.157205 14 H 4.839820 4.599233 3.437985 2.185645 2.674402 15 S 4.837739 3.782782 2.663826 3.009480 4.273598 16 O 5.005704 4.256506 2.926271 2.451132 3.614917 17 O 4.574013 3.693670 2.987227 3.395447 4.351821 18 H 4.051457 2.662623 2.169065 3.428485 4.594060 19 H 4.840853 4.244183 2.934506 2.168737 3.190984 6 7 8 9 10 6 C 0.000000 7 H 4.834880 0.000000 8 H 2.159650 5.360799 0.000000 9 H 3.410503 3.487743 2.482309 0.000000 10 C 4.284402 1.103742 4.674918 2.749411 0.000000 11 C 3.801379 2.892498 5.385205 4.669951 2.844233 12 H 2.156907 4.952837 4.305850 4.981588 4.645776 13 H 1.088407 5.906687 2.485773 4.306968 5.372539 14 H 4.056811 3.995532 5.907158 5.552515 3.916712 15 S 5.041782 2.442203 5.760281 4.122660 1.843950 16 O 4.750962 2.864495 6.055789 4.930758 2.664216 17 O 4.860192 3.577039 5.359711 3.971252 2.649137 18 H 4.840132 1.767165 4.741352 2.429441 1.102870 19 H 4.419161 2.638998 5.915585 5.033649 3.013616 11 12 13 14 15 11 C 0.000000 12 H 2.737669 0.000000 13 H 4.676536 2.482522 0.000000 14 H 1.108990 2.444164 4.744945 0.000000 15 S 2.738950 4.903755 6.063423 3.541163 0.000000 16 O 1.437797 3.919601 5.679426 2.004963 1.678500 17 O 3.532398 5.021127 5.791634 4.137385 1.457924 18 H 3.939584 5.550813 5.909747 4.999209 2.449308 19 H 1.109014 3.380961 5.294597 1.808558 3.235153 16 17 18 19 16 O 0.000000 17 O 2.624481 0.000000 18 H 3.649793 2.943084 0.000000 19 H 2.044369 4.309830 4.092327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9043073 0.8200228 0.6817894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5549519375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_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) = -0.760820651080E-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=5.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000563052 0.000183883 0.000682727 2 6 0.000377126 0.000062323 0.000247541 3 6 0.000111071 -0.000224965 -0.000348673 4 6 -0.000061107 -0.000284355 -0.000565882 5 6 0.000099035 -0.000239053 -0.000331882 6 6 0.000360974 0.000088456 0.000352411 7 1 0.000025562 -0.000060521 -0.000017566 8 1 0.000047385 0.000055773 0.000110558 9 1 0.000039272 0.000016081 0.000038828 10 6 0.000119941 -0.000386094 -0.000349719 11 6 -0.000005360 -0.000105138 -0.000681978 12 1 -0.000001171 -0.000034330 -0.000047812 13 1 0.000032187 0.000019588 0.000057832 14 1 -0.000045126 -0.000116706 -0.000076976 15 16 -0.000630852 -0.000025468 0.000450044 16 8 -0.000455465 0.000151815 0.001137279 17 8 -0.000667493 0.000909154 -0.000434253 18 1 0.000015365 -0.000033868 -0.000056863 19 1 0.000075604 0.000023426 -0.000165616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137279 RMS 0.000337545 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029825921 at pt 71 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.02941 # 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 2.733238 -1.107257 -0.044870 2 6 0 1.525619 -1.403006 0.590465 3 6 0 0.522407 -0.426770 0.675401 4 6 0 0.735562 0.847636 0.110927 5 6 0 1.954888 1.138460 -0.512911 6 6 0 2.951655 0.163141 -0.589951 7 1 0 -1.001442 -0.122259 2.175253 8 1 0 3.506195 -1.870983 -0.121787 9 1 0 1.357548 -2.394937 1.005234 10 6 0 -0.806166 -0.721737 1.269061 11 6 0 -0.365096 1.864103 0.154032 12 1 0 2.122959 2.121106 -0.951719 13 1 0 3.894781 0.387796 -1.084588 14 1 0 -0.223259 2.686966 -0.575975 15 16 0 -2.047651 -0.290560 -0.023392 16 8 0 -1.651290 1.329862 -0.201993 17 8 0 -1.716758 -1.098388 -1.191098 18 1 0 -0.922829 -1.778354 1.563089 19 1 0 -0.484509 2.292861 1.170040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396231 0.000000 3 C 2.422731 1.402385 0.000000 4 C 2.799391 2.433009 1.410027 0.000000 5 C 2.422424 2.803704 2.431878 1.400181 0.000000 6 C 1.399547 2.424825 2.801848 2.422979 1.396684 7 H 4.454997 3.246214 2.159722 2.866936 4.189931 8 H 1.089337 2.156151 3.409435 3.888631 3.408266 9 H 2.157165 1.088214 2.163315 3.420662 3.891847 10 C 3.795052 2.522269 1.484771 2.486188 3.776132 11 C 4.297466 3.799904 2.511490 1.498837 2.520654 12 H 3.408393 3.892879 3.420666 2.162363 1.089217 13 H 2.159949 3.409649 3.890242 3.409014 2.157197 14 H 4.839326 4.598589 3.437632 2.185019 2.673232 15 S 4.850191 3.792441 2.666845 3.009951 4.278088 16 O 5.018797 4.264892 2.929254 2.455101 3.624613 17 O 4.595257 3.712110 2.991446 3.390598 4.352517 18 H 4.050028 2.661161 2.168750 3.428536 4.593346 19 H 4.836394 4.246876 2.941928 2.167711 3.180507 6 7 8 9 10 6 C 0.000000 7 H 4.832678 0.000000 8 H 2.159711 5.352870 0.000000 9 H 3.410213 3.478339 2.482214 0.000000 10 C 4.284874 1.103943 4.674578 2.747883 0.000000 11 C 3.801002 2.904462 5.386449 4.672415 2.850333 12 H 2.156673 4.957068 4.305682 4.980980 4.646869 13 H 1.088404 5.904212 2.485974 4.306798 5.373047 14 H 4.055855 4.008313 5.906776 5.552019 3.919591 15 S 5.051721 2.440680 5.775173 4.133020 1.843268 16 O 4.764330 2.860464 6.070543 4.938079 2.662197 17 O 4.873080 3.577265 5.386981 3.994530 2.650176 18 H 4.839071 1.767364 4.739582 2.427240 1.102952 19 H 4.409138 2.666548 5.910341 5.039423 3.033326 11 12 13 14 15 11 C 0.000000 12 H 2.734805 0.000000 13 H 4.675491 2.482210 0.000000 14 H 1.109114 2.442564 4.743745 0.000000 15 S 2.739533 4.906313 6.074439 3.535451 0.000000 16 O 1.437519 3.928500 5.694327 2.005210 1.677727 17 O 3.523168 5.016560 5.805985 4.115559 1.457949 18 H 3.945123 5.550394 5.908618 5.000408 2.448608 19 H 1.109218 3.366044 5.281174 1.808906 3.246807 16 17 18 19 16 O 0.000000 17 O 2.622787 0.000000 18 H 3.647900 2.945883 0.000000 19 H 2.042356 4.312074 4.113564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9103642 0.8168543 0.6796269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4515334533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000526 -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) = -0.762617996244E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-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 0.000492868 0.000173695 0.000605569 2 6 0.000337039 0.000066471 0.000233164 3 6 0.000105059 -0.000202372 -0.000298526 4 6 -0.000051833 -0.000251725 -0.000486643 5 6 0.000089343 -0.000213687 -0.000290677 6 6 0.000306391 0.000083217 0.000303239 7 1 0.000021824 -0.000058215 -0.000017274 8 1 0.000038697 0.000053073 0.000097563 9 1 0.000035167 0.000016521 0.000035974 10 6 0.000104089 -0.000357770 -0.000320370 11 6 -0.000014522 -0.000093809 -0.000612225 12 1 -0.000001053 -0.000031523 -0.000041845 13 1 0.000026552 0.000017779 0.000048933 14 1 -0.000044776 -0.000113817 -0.000061839 15 16 -0.000549217 -0.000015949 0.000381859 16 8 -0.000350243 0.000135608 0.001016042 17 8 -0.000623877 0.000806141 -0.000376980 18 1 0.000013463 -0.000029761 -0.000054383 19 1 0.000065031 0.000016124 -0.000161582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016042 RMS 0.000298976 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034189586 at pt 95 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.29525 # 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 2.742369 -1.104039 -0.033748 2 6 0 1.531962 -1.402182 0.594989 3 6 0 0.523809 -0.430014 0.670042 4 6 0 0.734751 0.842974 0.101938 5 6 0 1.955921 1.135188 -0.518153 6 6 0 2.957774 0.164397 -0.584543 7 1 0 -0.997044 -0.134037 2.173359 8 1 0 3.519730 -1.864167 -0.101063 9 1 0 1.365931 -2.392849 1.013616 10 6 0 -0.804273 -0.728525 1.263111 11 6 0 -0.363845 1.861983 0.142578 12 1 0 2.122036 2.116275 -0.961254 13 1 0 3.902692 0.391102 -1.074802 14 1 0 -0.226718 2.674456 -0.600048 15 16 0 -2.051520 -0.290479 -0.020520 16 8 0 -1.657687 1.330915 -0.188485 17 8 0 -1.725423 -1.087657 -1.196893 18 1 0 -0.919670 -1.786869 1.551709 19 1 0 -0.469609 2.304772 1.154291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396167 0.000000 3 C 2.423146 1.402539 0.000000 4 C 2.799964 2.432975 1.409871 0.000000 5 C 2.422248 2.803047 2.431586 1.400413 0.000000 6 C 1.399538 2.424542 2.802052 2.423542 1.396622 7 H 4.449206 3.239647 2.158832 2.871315 4.192275 8 H 1.089319 2.156186 3.409830 3.889206 3.408165 9 H 2.156985 1.088227 2.163316 3.420540 3.891202 10 C 3.794934 2.521547 1.484804 2.487273 3.776904 11 C 4.298482 3.801781 2.513842 1.498982 2.519149 12 H 3.408153 3.892251 3.420387 2.162460 1.089250 13 H 2.159997 3.409461 3.890445 3.409510 2.157184 14 H 4.838719 4.597831 3.437173 2.184384 2.672072 15 S 4.862450 3.802115 2.669956 3.010484 4.282493 16 O 5.031246 4.272881 2.932041 2.458900 3.633889 17 O 4.616746 3.730996 2.996163 3.386260 4.353622 18 H 4.048513 2.659661 2.168415 3.428559 4.592578 19 H 4.832001 4.249778 2.949650 2.166746 3.169889 6 7 8 9 10 6 C 0.000000 7 H 4.830701 0.000000 8 H 2.159773 5.344866 0.000000 9 H 3.409925 3.468556 2.482109 0.000000 10 C 4.285340 1.104141 4.674148 2.746272 0.000000 11 C 3.800482 2.917038 5.387552 4.674873 2.856625 12 H 2.156432 4.961690 4.305507 4.980362 4.648008 13 H 1.088402 5.902011 2.486174 4.306626 5.373539 14 H 4.054828 4.021545 5.906264 5.551399 3.922399 15 S 5.061429 2.439160 5.789801 4.143473 1.842611 16 O 4.777039 2.856719 6.084557 4.945071 2.660214 17 O 4.886200 3.577503 5.414374 4.018252 2.651248 18 H 4.837932 1.767565 4.737711 2.425021 1.103039 19 H 4.399058 2.695270 5.905150 5.045458 3.053643 11 12 13 14 15 11 C 0.000000 12 H 2.731797 0.000000 13 H 4.674275 2.481905 0.000000 14 H 1.109238 2.441041 4.742481 0.000000 15 S 2.740062 4.908769 6.085121 3.529390 0.000000 16 O 1.437241 3.937038 5.708469 2.005532 1.676972 17 O 3.514037 5.012349 5.820422 4.093389 1.457973 18 H 3.950786 5.549909 5.907393 5.001366 2.447891 19 H 1.109420 3.350774 5.267638 1.809245 3.258520 16 17 18 19 16 O 0.000000 17 O 2.621252 0.000000 18 H 3.646028 2.948381 0.000000 19 H 2.040337 4.314361 4.135459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9163265 0.8137325 0.6774954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3483157416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000514 -0.000167 -0.000257 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) = -0.764209015818E-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 0.000426475 0.000160962 0.000531304 2 6 0.000296109 0.000067585 0.000213205 3 6 0.000097518 -0.000180742 -0.000254646 4 6 -0.000044076 -0.000220322 -0.000415822 5 6 0.000081666 -0.000189301 -0.000250215 6 6 0.000258546 0.000077870 0.000261551 7 1 0.000018659 -0.000055278 -0.000017098 8 1 0.000030683 0.000049867 0.000085132 9 1 0.000030811 0.000016448 0.000032404 10 6 0.000089625 -0.000326920 -0.000289644 11 6 -0.000024530 -0.000082175 -0.000549292 12 1 -0.000000654 -0.000028640 -0.000035948 13 1 0.000021684 0.000016082 0.000041598 14 1 -0.000044681 -0.000111752 -0.000047236 15 16 -0.000474096 -0.000010940 0.000323906 16 8 -0.000259358 0.000121652 0.000902731 17 8 -0.000571230 0.000711946 -0.000322076 18 1 0.000011742 -0.000025285 -0.000051229 19 1 0.000055107 0.000008944 -0.000158625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902731 RMS 0.000263106 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039697574 at pt 72 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.56109 # 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 2.751325 -1.100699 -0.022704 2 6 0 1.538294 -1.401244 0.599639 3 6 0 0.525234 -0.433235 0.664847 4 6 0 0.734001 0.838337 0.093190 5 6 0 1.956963 1.131972 -0.523237 6 6 0 2.963731 0.165729 -0.579244 7 1 0 -0.992844 -0.146415 2.171489 8 1 0 3.532957 -1.857190 -0.080581 9 1 0 1.374324 -2.390611 1.022172 10 6 0 -0.802426 -0.735537 1.257027 11 6 0 -0.362615 1.859802 0.130867 12 1 0 2.121136 2.111502 -0.970568 13 1 0 3.910308 0.394456 -1.065340 14 1 0 -0.230437 2.661332 -0.624625 15 16 0 -2.055323 -0.290362 -0.017700 16 8 0 -1.663638 1.331874 -0.174905 17 8 0 -1.734350 -1.076956 -1.202609 18 1 0 -0.916538 -1.795692 1.539778 19 1 0 -0.454827 2.317062 1.137676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396096 0.000000 3 C 2.423575 1.402706 0.000000 4 C 2.800516 2.432920 1.409706 0.000000 5 C 2.422059 2.802377 2.431309 1.400657 0.000000 6 C 1.399534 2.424261 2.802283 2.424101 1.396548 7 H 4.443416 3.232950 2.157961 2.875944 4.194899 8 H 1.089300 2.156215 3.410235 3.889758 3.408048 9 H 2.156797 1.088241 2.163321 3.420399 3.890547 10 C 3.794760 2.520773 1.484839 2.488414 3.777719 11 C 4.299392 3.803633 2.516233 1.499125 2.517543 12 H 3.407905 3.891611 3.420113 2.162562 1.089282 13 H 2.160051 3.409273 3.890674 3.410007 2.157166 14 H 4.837984 4.596929 3.436586 2.183737 2.670943 15 S 4.874479 3.811726 2.673118 3.011077 4.286845 16 O 5.043062 4.280446 2.934613 2.462544 3.642807 17 O 4.638321 3.750128 3.001247 3.382336 4.355077 18 H 4.046923 2.658130 2.168064 3.428557 4.591760 19 H 4.827732 4.252978 2.957740 2.165847 3.159082 6 7 8 9 10 6 C 0.000000 7 H 4.828918 0.000000 8 H 2.159834 5.336800 0.000000 9 H 3.409637 3.458443 2.481995 0.000000 10 C 4.285804 1.104338 4.673633 2.744571 0.000000 11 C 3.799831 2.930228 5.388526 4.677328 2.863120 12 H 2.156184 4.966647 4.305325 4.979735 4.649196 13 H 1.088399 5.900042 2.486374 4.306451 5.374024 14 H 4.053739 4.035215 5.905603 5.550615 3.925112 15 S 5.070923 2.437649 5.804117 4.153897 1.841973 16 O 4.789146 2.853220 6.097837 4.951676 2.658252 17 O 4.899471 3.577746 5.441712 4.042176 2.652331 18 H 4.836726 1.767765 4.735753 2.422787 1.103131 19 H 4.388917 2.725244 5.900081 5.051864 3.074644 11 12 13 14 15 11 C 0.000000 12 H 2.728650 0.000000 13 H 4.672902 2.481604 0.000000 14 H 1.109364 2.439649 4.741173 0.000000 15 S 2.740536 4.911183 6.095513 3.522934 0.000000 16 O 1.436964 3.945303 5.721931 2.005934 1.676239 17 O 3.504905 5.008481 5.834899 4.070702 1.457999 18 H 3.956577 5.549366 5.906084 5.002043 2.447160 19 H 1.109620 3.335047 5.253960 1.809579 3.270343 16 17 18 19 16 O 0.000000 17 O 2.619854 0.000000 18 H 3.644168 2.950607 0.000000 19 H 2.038305 4.316650 4.158078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9222093 0.8106701 0.6753984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2460840938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000227 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) = -0.765607438663E-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= 6 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364235 0.000146228 0.000460679 2 6 0.000255440 0.000066256 0.000189524 3 6 0.000088854 -0.000160073 -0.000216317 4 6 -0.000037658 -0.000190085 -0.000352764 5 6 0.000075438 -0.000165994 -0.000211188 6 6 0.000216652 0.000072463 0.000226106 7 1 0.000015969 -0.000051824 -0.000017014 8 1 0.000023408 0.000046218 0.000073382 9 1 0.000026377 0.000015919 0.000028401 10 6 0.000076463 -0.000294447 -0.000258368 11 6 -0.000035323 -0.000070155 -0.000492510 12 1 -0.000000062 -0.000025695 -0.000030249 13 1 0.000017463 0.000014489 0.000035564 14 1 -0.000044936 -0.000110794 -0.000032801 15 16 -0.000405171 -0.000009280 0.000273934 16 8 -0.000180637 0.000110285 0.000798527 17 8 -0.000512486 0.000625439 -0.000270253 18 1 0.000010177 -0.000020613 -0.000047554 19 1 0.000045796 0.000001665 -0.000157101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798527 RMS 0.000229922 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 = 0.000000061 at pt 48 Maximum DWI gradient std dev = 0.046937885 at pt 95 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82693 # 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 2.760068 -1.097275 -0.011788 2 6 0 1.544550 -1.400220 0.604330 3 6 0 0.526660 -0.436422 0.659789 4 6 0 0.733304 0.833740 0.084670 5 6 0 1.958041 1.128834 -0.528105 6 6 0 2.969545 0.167138 -0.573996 7 1 0 -0.988818 -0.159309 2.169644 8 1 0 3.545810 -1.850120 -0.060441 9 1 0 1.382619 -2.388271 1.030750 10 6 0 -0.800626 -0.742730 1.250844 11 6 0 -0.361425 1.857561 0.118803 12 1 0 2.120328 2.106826 -0.979547 13 1 0 3.917683 0.397869 -1.056079 14 1 0 -0.234472 2.647474 -0.649893 15 16 0 -2.059057 -0.290226 -0.014913 16 8 0 -1.669180 1.332735 -0.161209 17 8 0 -1.743424 -1.066273 -1.208219 18 1 0 -0.913430 -1.804761 1.527386 19 1 0 -0.440150 2.329858 1.120020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396016 0.000000 3 C 2.424017 1.402884 0.000000 4 C 2.801053 2.432847 1.409531 0.000000 5 C 2.421857 2.801695 2.431043 1.400912 0.000000 6 C 1.399535 2.423979 2.802534 2.424659 1.396461 7 H 4.437632 3.226147 2.157110 2.880793 4.197754 8 H 1.089281 2.156240 3.410651 3.890289 3.407915 9 H 2.156600 1.088256 2.163329 3.420239 3.889880 10 C 3.794534 2.519946 1.484876 2.489611 3.778578 11 C 4.300213 3.805472 2.518674 1.499268 2.515841 12 H 3.407651 3.890959 3.419841 2.162670 1.089314 13 H 2.160109 3.409083 3.890924 3.410508 2.157143 14 H 4.837106 4.595848 3.435841 2.183072 2.669871 15 S 4.886236 3.821195 2.676289 3.011726 4.291174 16 O 5.054256 4.287558 2.936948 2.466045 3.651427 17 O 4.659812 3.769301 3.006568 3.378727 4.356822 18 H 4.045267 2.656568 2.167702 3.428535 4.590900 19 H 4.823653 4.256578 2.966284 2.165021 3.148031 6 7 8 9 10 6 C 0.000000 7 H 4.827293 0.000000 8 H 2.159896 5.328693 0.000000 9 H 3.409349 3.448052 2.481874 0.000000 10 C 4.286267 1.104532 4.673038 2.742773 0.000000 11 C 3.799060 2.944034 5.389389 4.679789 2.869831 12 H 2.155929 4.971877 4.305134 4.979097 4.650439 13 H 1.088397 5.898262 2.486572 4.306273 5.374505 14 H 4.052598 4.049303 5.904772 5.549619 3.927699 15 S 5.080215 2.436153 5.818064 4.164173 1.841344 16 O 4.800705 2.849906 6.110387 4.957835 2.656282 17 O 4.912801 3.577985 5.468803 4.066056 2.653401 18 H 4.835461 1.767962 4.733716 2.420531 1.103227 19 H 4.378706 2.756574 5.895217 5.058775 3.096427 11 12 13 14 15 11 C 0.000000 12 H 2.725363 0.000000 13 H 4.671383 2.481306 0.000000 14 H 1.109492 2.438453 4.739842 0.000000 15 S 2.740953 4.913617 6.105647 3.516020 0.000000 16 O 1.436688 3.953386 5.734789 2.006424 1.675533 17 O 3.495671 5.004940 5.849359 4.047293 1.458030 18 H 3.962501 5.548776 5.904704 5.002392 2.446418 19 H 1.109819 3.318731 5.240105 1.809910 3.282343 16 17 18 19 16 O 0.000000 17 O 2.618583 0.000000 18 H 3.642306 2.952591 0.000000 19 H 2.036251 4.318904 4.181509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280241 0.8076808 0.6733405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1456569723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000488 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766827268463E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.64D-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 0.000306562 0.000130075 0.000394526 2 6 0.000216241 0.000063016 0.000163887 3 6 0.000079434 -0.000140387 -0.000182861 4 6 -0.000032527 -0.000161136 -0.000296835 5 6 0.000070137 -0.000143969 -0.000174365 6 6 0.000179992 0.000067139 0.000195736 7 1 0.000013678 -0.000047989 -0.000016978 8 1 0.000016947 0.000042210 0.000062430 9 1 0.000022034 0.000015002 0.000024231 10 6 0.000064555 -0.000261355 -0.000227284 11 6 -0.000046869 -0.000057819 -0.000441190 12 1 0.000000620 -0.000022722 -0.000024878 13 1 0.000013781 0.000012997 0.000030582 14 1 -0.000045616 -0.000111201 -0.000018103 15 16 -0.000342365 -0.000009927 0.000230531 16 8 -0.000111973 0.000101761 0.000703731 17 8 -0.000450400 0.000546231 -0.000222323 18 1 0.000008749 -0.000015925 -0.000043520 19 1 0.000037020 -0.000006000 -0.000157318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703731 RMS 0.000199525 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056602635 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.09278 # 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 2.768553 -1.093807 -0.001057 2 6 0 1.550668 -1.399138 0.608980 3 6 0 0.528062 -0.439560 0.654850 4 6 0 0.732654 0.829201 0.076368 5 6 0 1.959182 1.125796 -0.532697 6 6 0 2.975228 0.168622 -0.568750 7 1 0 -0.984946 -0.172625 2.167830 8 1 0 3.558218 -1.843034 -0.040747 9 1 0 1.390712 -2.385877 1.039208 10 6 0 -0.798878 -0.750062 1.244596 11 6 0 -0.360301 1.855262 0.106288 12 1 0 2.119672 2.102292 -0.988080 13 1 0 3.924864 0.401346 -1.046906 14 1 0 -0.238891 2.632743 -0.676050 15 16 0 -2.062712 -0.290091 -0.012140 16 8 0 -1.674346 1.333496 -0.147346 17 8 0 -1.752527 -1.055596 -1.213702 18 1 0 -0.910343 -1.814008 1.514633 19 1 0 -0.425566 2.343298 1.101125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395928 0.000000 3 C 2.424469 1.403073 0.000000 4 C 2.801578 2.432759 1.409346 0.000000 5 C 2.421644 2.801000 2.430785 1.401178 0.000000 6 C 1.399541 2.423693 2.802803 2.425218 1.396364 7 H 4.431862 3.219267 2.156283 2.885831 4.200790 8 H 1.089260 2.156258 3.411076 3.890806 3.407768 9 H 2.156395 1.088272 2.163341 3.420063 3.889202 10 C 3.794255 2.519061 1.484918 2.490867 3.779485 11 C 4.300960 3.807311 2.521174 1.499416 2.514046 12 H 3.407390 3.890293 3.419570 2.162783 1.089346 13 H 2.160171 3.408887 3.891191 3.411013 2.157115 14 H 4.836062 4.594549 3.434903 2.182382 2.668888 15 S 4.897673 3.830442 2.679426 3.012427 4.295503 16 O 5.064835 4.294186 2.939022 2.469415 3.659804 17 O 4.681039 3.788309 3.011988 3.375332 4.358787 18 H 4.043547 2.654976 2.167335 3.428498 4.590009 19 H 4.819844 4.260696 2.975377 2.164276 3.136672 6 7 8 9 10 6 C 0.000000 7 H 4.825795 0.000000 8 H 2.159959 5.320566 0.000000 9 H 3.409059 3.437444 2.481747 0.000000 10 C 4.286732 1.104724 4.672364 2.740872 0.000000 11 C 3.798182 2.958457 5.390158 4.682269 2.876771 12 H 2.155666 4.977316 4.304933 4.978447 4.651742 13 H 1.088395 5.896627 2.486771 4.306090 5.374985 14 H 4.051415 4.063784 5.903746 5.548356 3.930119 15 S 5.089309 2.434676 5.831578 4.174181 1.840716 16 O 4.811762 2.846703 6.122208 4.963489 2.654272 17 O 4.926087 3.578208 5.495443 4.089645 2.654435 18 H 4.834145 1.768154 4.731605 2.418246 1.103325 19 H 4.368421 2.789379 5.890653 5.066340 3.119106 11 12 13 14 15 11 C 0.000000 12 H 2.721936 0.000000 13 H 4.669729 2.481007 0.000000 14 H 1.109625 2.437532 4.738514 0.000000 15 S 2.741308 4.916126 6.115545 3.508569 0.000000 16 O 1.436414 3.961371 5.747109 2.007013 1.674856 17 O 3.486225 5.001709 5.863725 4.022935 1.458068 18 H 3.968567 5.548150 5.903262 5.002352 2.445672 19 H 1.110018 3.301682 5.226037 1.810242 3.294593 16 17 18 19 16 O 0.000000 17 O 2.617439 0.000000 18 H 3.640420 2.954365 0.000000 19 H 2.034166 4.321079 4.205852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337784 0.8047802 0.6713282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0479227930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000474 -0.000188 -0.000332 Rot= 1.000000 0.000235 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767883177265E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-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=5.70D-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 0.000254039 0.000113289 0.000333623 2 6 0.000179522 0.000058426 0.000138016 3 6 0.000069695 -0.000121936 -0.000153679 4 6 -0.000028588 -0.000133567 -0.000247608 5 6 0.000065111 -0.000123441 -0.000140486 6 6 0.000148046 0.000061863 0.000169448 7 1 0.000011725 -0.000043928 -0.000016942 8 1 0.000011383 0.000037949 0.000052400 9 1 0.000017947 0.000013784 0.000020139 10 6 0.000053886 -0.000228678 -0.000197134 11 6 -0.000059120 -0.000045317 -0.000394647 12 1 0.000001291 -0.000019772 -0.000019963 13 1 0.000010559 0.000011603 0.000026434 14 1 -0.000046760 -0.000113175 -0.000002691 15 16 -0.000285718 -0.000011975 0.000192689 16 8 -0.000051462 0.000096205 0.000618176 17 8 -0.000387672 0.000474456 -0.000178967 18 1 0.000007440 -0.000011402 -0.000039294 19 1 0.000028676 -0.000014384 -0.000159515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618176 RMS 0.000172118 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069708374 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.35862 # 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 2.776733 -1.090338 0.009433 2 6 0 1.556585 -1.398025 0.613515 3 6 0 0.529417 -0.442636 0.650017 4 6 0 0.732041 0.824739 0.068282 5 6 0 1.960405 1.122884 -0.536955 6 6 0 2.980784 0.170177 -0.563464 7 1 0 -0.981214 -0.186268 2.166053 8 1 0 3.570111 -1.836011 -0.021614 9 1 0 1.398504 -2.383478 1.047413 10 6 0 -0.797186 -0.757487 1.238326 11 6 0 -0.359272 1.852902 0.093223 12 1 0 2.119222 2.097946 -0.996056 13 1 0 3.931879 0.404891 -1.037730 14 1 0 -0.243771 2.616978 -0.703283 15 16 0 -2.066278 -0.289973 -0.009369 16 8 0 -1.679163 1.334157 -0.133260 17 8 0 -1.761530 -1.044911 -1.219039 18 1 0 -0.907280 -1.823365 1.501624 19 1 0 -0.411078 2.357513 1.080777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395832 0.000000 3 C 2.424931 1.403273 0.000000 4 C 2.802096 2.432659 1.409152 0.000000 5 C 2.421421 2.800292 2.430531 1.401456 0.000000 6 C 1.399552 2.423403 2.803083 2.425778 1.396255 7 H 4.426118 3.212344 2.155481 2.891024 4.203957 8 H 1.089239 2.156271 3.411510 3.891312 3.407608 9 H 2.156183 1.088290 2.163354 3.419872 3.888512 10 C 3.793925 2.518118 1.484963 2.492183 3.780440 11 C 4.301652 3.809166 2.523744 1.499569 2.512161 12 H 3.407122 3.889613 3.419297 2.162902 1.089377 13 H 2.160237 3.408686 3.891470 3.411524 2.157081 14 H 4.834832 4.592983 3.433727 2.181661 2.668028 15 S 4.908736 3.839389 2.682486 3.013171 4.299847 16 O 5.074795 4.300297 2.940807 2.472657 3.667978 17 O 4.701812 3.806945 3.017374 3.372044 4.360891 18 H 4.041771 2.653353 2.166967 3.428454 4.589096 19 H 4.816388 4.265454 2.985117 2.163623 3.124947 6 7 8 9 10 6 C 0.000000 7 H 4.824391 0.000000 8 H 2.160023 5.312448 0.000000 9 H 3.408766 3.426682 2.481615 0.000000 10 C 4.287199 1.104914 4.671611 2.738860 0.000000 11 C 3.797207 2.973491 5.390855 4.684781 2.883949 12 H 2.155393 4.982898 4.304723 4.977787 4.653107 13 H 1.088393 5.895098 2.486968 4.305904 5.375464 14 H 4.050203 4.078615 5.902498 5.546762 3.932319 15 S 5.098196 2.433224 5.844593 4.183810 1.840083 16 O 4.822348 2.843530 6.133295 4.968584 2.652188 17 O 4.939207 3.578408 5.521418 4.112710 2.655412 18 H 4.832788 1.768338 4.729423 2.415921 1.103423 19 H 4.358061 2.823774 5.886491 5.074711 3.142790 11 12 13 14 15 11 C 0.000000 12 H 2.718365 0.000000 13 H 4.667951 2.480705 0.000000 14 H 1.109763 2.436975 4.737219 0.000000 15 S 2.741589 4.918752 6.125214 3.500487 0.000000 16 O 1.436142 3.969323 5.758941 2.007712 1.674217 17 O 3.476447 4.998751 5.877900 3.997378 1.458117 18 H 3.974777 5.547504 5.901771 5.001850 2.444927 19 H 1.110216 3.283752 5.211725 1.810575 3.307157 16 17 18 19 16 O 0.000000 17 O 2.616422 0.000000 18 H 3.638488 2.955967 0.000000 19 H 2.032039 4.323120 4.231202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394748 0.8019848 0.6693702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9538604469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000458 -0.000194 -0.000364 Rot= 1.000000 0.000241 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) = -0.768790793726E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-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=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207203 0.000096633 0.000278796 2 6 0.000146306 0.000053010 0.000113436 3 6 0.000060033 -0.000104900 -0.000128319 4 6 -0.000025835 -0.000107581 -0.000204736 5 6 0.000059961 -0.000104713 -0.000110298 6 6 0.000120403 0.000056737 0.000146436 7 1 0.000010061 -0.000039806 -0.000016865 8 1 0.000006790 0.000033567 0.000043415 9 1 0.000014257 0.000012368 0.000016335 10 6 0.000044463 -0.000197474 -0.000168655 11 6 -0.000071904 -0.000032868 -0.000352247 12 1 0.000001856 -0.000016915 -0.000015622 13 1 0.000007733 0.000010298 0.000022939 14 1 -0.000048360 -0.000116834 0.000013841 15 16 -0.000235429 -0.000014588 0.000159753 16 8 0.000002459 0.000093643 0.000541482 17 8 -0.000326911 0.000410435 -0.000140810 18 1 0.000006250 -0.000007216 -0.000035049 19 1 0.000020663 -0.000023796 -0.000163832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541482 RMS 0.000147995 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087504623 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.62445 # 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 2.784563 -1.086910 0.019625 2 6 0 1.562250 -1.396907 0.617876 3 6 0 0.530705 -0.445634 0.645288 4 6 0 0.731456 0.820370 0.060417 5 6 0 1.961716 1.120120 -0.540830 6 6 0 2.986208 0.171799 -0.558113 7 1 0 -0.977616 -0.200135 2.164320 8 1 0 3.581419 -1.829132 -0.003151 9 1 0 1.405915 -2.381118 1.055260 10 6 0 -0.795560 -0.764960 1.232078 11 6 0 -0.358373 1.850471 0.079524 12 1 0 2.119011 2.093832 -1.003382 13 1 0 3.938739 0.408501 -1.028488 14 1 0 -0.249196 2.600019 -0.731739 15 16 0 -2.069742 -0.289888 -0.006592 16 8 0 -1.683647 1.334717 -0.118905 17 8 0 -1.770302 -1.034202 -1.224219 18 1 0 -0.904246 -1.832766 1.488471 19 1 0 -0.396705 2.372605 1.058771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395726 0.000000 3 C 2.425400 1.403481 0.000000 4 C 2.802611 2.432550 1.408950 0.000000 5 C 2.421192 2.799572 2.430279 1.401745 0.000000 6 C 1.399568 2.423107 2.803372 2.426341 1.396136 7 H 4.420416 3.205413 2.154707 2.896336 4.207207 8 H 1.089216 2.156279 3.411949 3.891811 3.407437 9 H 2.155964 1.088309 2.163370 3.419669 3.887813 10 C 3.793543 2.517115 1.485015 2.493559 3.781442 11 C 4.302306 3.811047 2.526390 1.499733 2.510192 12 H 3.406849 3.888922 3.419023 2.163026 1.089408 13 H 2.160305 3.408477 3.891757 3.412040 2.157042 14 H 4.833393 4.591102 3.432266 2.180903 2.667336 15 S 4.919371 3.847963 2.685429 3.013947 4.304207 16 O 5.084129 4.305864 2.942277 2.475768 3.675969 17 O 4.721941 3.825020 3.022598 3.368756 4.363036 18 H 4.039941 2.651700 2.166605 3.428410 4.588175 19 H 4.813370 4.270962 2.995585 2.163074 3.112811 6 7 8 9 10 6 C 0.000000 7 H 4.823057 0.000000 8 H 2.160089 5.304373 0.000000 9 H 3.408472 3.415835 2.481480 0.000000 10 C 4.287665 1.105101 4.670781 2.736736 0.000000 11 C 3.796148 2.989116 5.391500 4.687335 2.891365 12 H 2.155111 4.988559 4.304502 4.977116 4.654535 13 H 1.088392 5.893642 2.487166 4.305714 5.375942 14 H 4.048980 4.093729 5.901002 5.544771 3.934231 15 S 5.106855 2.431801 5.857039 4.192966 1.839440 16 O 4.832476 2.840311 6.143636 4.973076 2.649999 17 O 4.952023 3.578578 5.546516 4.135041 2.656315 18 H 4.831400 1.768514 4.727171 2.413547 1.103522 19 H 4.347639 2.859840 5.882835 5.084027 3.167560 11 12 13 14 15 11 C 0.000000 12 H 2.714653 0.000000 13 H 4.666063 2.480399 0.000000 14 H 1.109906 2.436887 4.735991 0.000000 15 S 2.741776 4.921521 6.134645 3.491675 0.000000 16 O 1.435872 3.977281 5.770307 2.008533 1.673626 17 O 3.466212 4.996010 5.891762 3.970373 1.458177 18 H 3.981123 5.546854 5.900244 5.000801 2.444191 19 H 1.110413 3.264815 5.197156 1.810912 3.320079 16 17 18 19 16 O 0.000000 17 O 2.615531 0.000000 18 H 3.636491 2.957439 0.000000 19 H 2.029865 4.324944 4.257627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9451112 0.7993118 0.6674777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8645177367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000440 -0.000199 -0.000399 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769566825680E-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=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166600 0.000080916 0.000230773 2 6 0.000117379 0.000047292 0.000091395 3 6 0.000050810 -0.000089510 -0.000106471 4 6 -0.000024193 -0.000083446 -0.000168019 5 6 0.000054407 -0.000088031 -0.000084389 6 6 0.000096799 0.000051773 0.000126148 7 1 0.000008651 -0.000035786 -0.000016712 8 1 0.000003203 0.000029231 0.000035586 9 1 0.000011080 0.000010865 0.000012990 10 6 0.000036329 -0.000168742 -0.000142587 11 6 -0.000084959 -0.000020678 -0.000313616 12 1 0.000002249 -0.000014244 -0.000011932 13 1 0.000005293 0.000009083 0.000019955 14 1 -0.000050343 -0.000122112 0.000031752 15 16 -0.000191828 -0.000017129 0.000131395 16 8 0.000051007 0.000094025 0.000473252 17 8 -0.000270558 0.000354491 -0.000108347 18 1 0.000005177 -0.000003520 -0.000030972 19 1 0.000012896 -0.000034480 -0.000170200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473252 RMS 0.000127509 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.111318629 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.89029 # 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 2.792005 -1.083561 0.029469 2 6 0 1.567622 -1.395806 0.622024 3 6 0 0.531907 -0.448542 0.640671 4 6 0 0.730886 0.816112 0.052786 5 6 0 1.963112 1.117523 -0.544289 6 6 0 2.991483 0.173478 -0.552689 7 1 0 -0.974150 -0.214129 2.162644 8 1 0 3.592092 -1.822465 0.014546 9 1 0 1.412888 -2.378833 1.062677 10 6 0 -0.794005 -0.772440 1.225896 11 6 0 -0.357640 1.847948 0.065141 12 1 0 2.119050 2.089982 -1.009994 13 1 0 3.945437 0.412165 -1.019158 14 1 0 -0.255241 2.581717 -0.761489 15 16 0 -2.073091 -0.289850 -0.003805 16 8 0 -1.687799 1.335179 -0.104253 17 8 0 -1.778722 -1.023446 -1.229238 18 1 0 -0.901253 -1.842148 1.475284 19 1 0 -0.382493 2.388618 1.034939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395612 0.000000 3 C 2.425873 1.403696 0.000000 4 C 2.803125 2.432435 1.408742 0.000000 5 C 2.420957 2.798843 2.430029 1.402044 0.000000 6 C 1.399588 2.422805 2.803664 2.426906 1.396007 7 H 4.414779 3.198512 2.153964 2.901732 4.210498 8 H 1.089193 2.156281 3.412393 3.892306 3.407257 9 H 2.155740 1.088329 2.163386 3.419456 3.887106 10 C 3.793113 2.516055 1.485073 2.494991 3.782487 11 C 4.302938 3.812963 2.529109 1.499909 2.508150 12 H 3.406571 3.888223 3.418746 2.163156 1.089438 13 H 2.160375 3.408261 3.892048 3.412561 2.156998 14 H 4.831727 4.588859 3.430471 2.180104 2.666859 15 S 4.929527 3.856110 2.688223 3.014737 4.308567 16 O 5.092822 4.310861 2.943411 2.478736 3.683770 17 O 4.741256 3.842374 3.027554 3.365367 4.365115 18 H 4.038067 2.650022 2.166255 3.428371 4.587256 19 H 4.810866 4.277302 3.006835 2.162640 3.100243 6 7 8 9 10 6 C 0.000000 7 H 4.821775 0.000000 8 H 2.160156 5.296380 0.000000 9 H 3.408176 3.404971 2.481341 0.000000 10 C 4.288128 1.105287 4.669879 2.734505 0.000000 11 C 3.795021 3.005289 5.392112 4.689938 2.898999 12 H 2.154821 4.994241 4.304274 4.976439 4.656023 13 H 1.088390 5.892236 2.487361 4.305521 5.376418 14 H 4.047769 4.109031 5.899239 5.542319 3.935776 15 S 5.115257 2.430413 5.868862 4.201581 1.838782 16 O 4.842141 2.836983 6.153217 4.976934 2.647682 17 O 4.964394 3.578714 5.570554 4.156479 2.657133 18 H 4.829991 1.768679 4.724859 2.411124 1.103618 19 H 4.337179 2.897597 5.879774 5.094385 3.193445 11 12 13 14 15 11 C 0.000000 12 H 2.710809 0.000000 13 H 4.664080 2.480089 0.000000 14 H 1.110055 2.437379 4.734875 0.000000 15 S 2.741843 4.924434 6.143813 3.482033 0.000000 16 O 1.435601 3.985247 5.781207 2.009487 1.673098 17 O 3.455401 4.993409 5.905176 3.941698 1.458253 18 H 3.987584 5.546213 5.898692 4.999107 2.443469 19 H 1.110608 3.244788 5.182340 1.811253 3.333362 16 17 18 19 16 O 0.000000 17 O 2.614760 0.000000 18 H 3.634419 2.958829 0.000000 19 H 2.027639 4.326447 4.285137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506817 0.7967769 0.6656634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7809231977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000419 -0.000205 -0.000436 Rot= 1.000000 0.000257 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) = -0.770228956814E-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 0.000132619 0.000066879 0.000190069 2 6 0.000093216 0.000041744 0.000072768 3 6 0.000042364 -0.000076000 -0.000087942 4 6 -0.000023547 -0.000061449 -0.000137346 5 6 0.000048424 -0.000073594 -0.000063077 6 6 0.000077085 0.000047027 0.000108336 7 1 0.000007458 -0.000032032 -0.000016470 8 1 0.000000604 0.000025128 0.000028991 9 1 0.000008479 0.000009394 0.000010212 10 6 0.000029489 -0.000143333 -0.000119659 11 6 -0.000097814 -0.000009015 -0.000278678 12 1 0.000002440 -0.000011845 -0.000008929 13 1 0.000003244 0.000007967 0.000017388 14 1 -0.000052554 -0.000128705 0.000051016 15 16 -0.000155034 -0.000019218 0.000107210 16 8 0.000094783 0.000096944 0.000413136 17 8 -0.000220829 0.000307027 -0.000081486 18 1 0.000004235 -0.000000421 -0.000027260 19 1 0.000005339 -0.000046499 -0.000178279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413136 RMS 0.000110982 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 = 0.000000091 at pt 114 Maximum DWI gradient std dev = 0.142061495 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 11.15611 # 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 2.799036 -1.080316 0.038933 2 6 0 1.572678 -1.394736 0.625943 3 6 0 0.533013 -0.451353 0.636182 4 6 0 0.730323 0.811975 0.045402 5 6 0 1.964575 1.115102 -0.547320 6 6 0 2.996586 0.175204 -0.547204 7 1 0 -0.970821 -0.228172 2.161034 8 1 0 3.602102 -1.816058 0.031417 9 1 0 1.419399 -2.376645 1.069640 10 6 0 -0.792531 -0.779890 1.219819 11 6 0 -0.357109 1.845305 0.050065 12 1 0 2.119321 2.086418 -1.015869 13 1 0 3.951947 0.415869 -1.009757 14 1 0 -0.261972 2.561963 -0.792496 15 16 0 -2.076313 -0.289862 -0.001008 16 8 0 -1.691610 1.335551 -0.089305 17 8 0 -1.786699 -1.012622 -1.234099 18 1 0 -0.898311 -1.851463 1.462148 19 1 0 -0.368509 2.405516 1.009182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395490 0.000000 3 C 2.426347 1.403916 0.000000 4 C 2.803638 2.432317 1.408528 0.000000 5 C 2.420719 2.798110 2.429779 1.402349 0.000000 6 C 1.399612 2.422499 2.803956 2.427470 1.395871 7 H 4.409227 3.191671 2.153254 2.907180 4.213801 8 H 1.089168 2.156278 3.412838 3.892797 3.407071 9 H 2.155510 1.088351 2.163403 3.419238 3.886396 10 C 3.792637 2.514943 1.485139 2.496472 3.783571 11 C 4.303561 3.814915 2.531894 1.500100 2.506049 12 H 3.406292 3.887518 3.418468 2.163288 1.089467 13 H 2.160445 3.408038 3.892338 3.413082 2.156948 14 H 4.829828 4.586216 3.428293 2.179261 2.666651 15 S 4.939174 3.863800 2.690850 3.015527 4.312906 16 O 5.100858 4.315277 2.944198 2.481538 3.691349 17 O 4.759638 3.858909 3.032167 3.361797 4.367028 18 H 4.036159 2.648325 2.165921 3.428340 4.586347 19 H 4.808925 4.284507 3.018870 2.162331 3.087256 6 7 8 9 10 6 C 0.000000 7 H 4.820538 0.000000 8 H 2.160226 5.288504 0.000000 9 H 3.407879 3.394146 2.481201 0.000000 10 C 4.288588 1.105471 4.668912 2.732181 0.000000 11 C 3.793843 3.021943 5.392706 4.692587 2.906814 12 H 2.154526 4.999902 4.304040 4.975758 4.657564 13 H 1.088388 5.890870 2.487555 4.305325 5.376888 14 H 4.046603 4.124399 5.897200 5.539351 3.936863 15 S 5.123370 2.429062 5.880027 4.209626 1.838108 16 O 4.851315 2.833513 6.162028 4.980153 2.645230 17 O 4.976201 3.578819 5.593408 4.176940 2.657865 18 H 4.828571 1.768834 4.722495 2.408663 1.103712 19 H 4.326720 2.936981 5.877369 5.105814 3.220400 11 12 13 14 15 11 C 0.000000 12 H 2.706854 0.000000 13 H 4.662025 2.479776 0.000000 14 H 1.110207 2.438565 4.733925 0.000000 15 S 2.741753 4.927473 6.152686 3.471483 0.000000 16 O 1.435327 3.993183 5.791613 2.010579 1.672651 17 O 3.443915 4.990858 5.918021 3.911197 1.458345 18 H 3.994117 5.545590 5.897127 4.996666 2.442767 19 H 1.110798 3.223656 5.167316 1.811593 3.346960 16 17 18 19 16 O 0.000000 17 O 2.614098 0.000000 18 H 3.632270 2.960174 0.000000 19 H 2.025363 4.327498 4.313669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561796 0.7943911 0.6639387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7039430184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000396 -0.000211 -0.000474 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770795489915E-01 A.U. after 15 cycles NFock= 14 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=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=5.82D-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 0.000105272 0.000055020 0.000156947 2 6 0.000074077 0.000036694 0.000057929 3 6 0.000034960 -0.000064479 -0.000072709 4 6 -0.000023825 -0.000041940 -0.000112510 5 6 0.000042406 -0.000061539 -0.000046381 6 6 0.000061132 0.000042778 0.000093007 7 1 0.000006493 -0.000028700 -0.000016191 8 1 -0.000001101 0.000021432 0.000023645 9 1 0.000006463 0.000008063 0.000008024 10 6 0.000023955 -0.000121946 -0.000100367 11 6 -0.000109796 0.000001728 -0.000247658 12 1 0.000002439 -0.000009786 -0.000006601 13 1 0.000001595 0.000006967 0.000015202 14 1 -0.000054748 -0.000136024 0.000071206 15 16 -0.000125220 -0.000020457 0.000087216 16 8 0.000133756 0.000101763 0.000360832 17 8 -0.000179323 0.000267996 -0.000060166 18 1 0.000003437 0.000002052 -0.000024010 19 1 -0.000001973 -0.000059623 -0.000187414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360832 RMS 0.000098568 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179451309 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.42193 # 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 2.805657 -1.077184 0.048008 2 6 0 1.577426 -1.393701 0.629646 3 6 0 0.534024 -0.454066 0.631833 4 6 0 0.729758 0.807964 0.038277 5 6 0 1.966080 1.112862 -0.549936 6 6 0 3.001501 0.176969 -0.541683 7 1 0 -0.967627 -0.242216 2.159496 8 1 0 3.611463 -1.809926 0.047450 9 1 0 1.425466 -2.374559 1.076168 10 6 0 -0.791139 -0.787292 1.213867 11 6 0 -0.356811 1.842504 0.034335 12 1 0 2.119787 2.083143 -1.021030 13 1 0 3.958246 0.419600 -1.000327 14 1 0 -0.269426 2.540703 -0.824607 15 16 0 -2.079406 -0.289924 0.001798 16 8 0 -1.695053 1.335840 -0.074098 17 8 0 -1.794194 -1.001712 -1.238808 18 1 0 -0.895432 -1.860680 1.449112 19 1 0 -0.354843 2.423170 0.981489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395363 0.000000 3 C 2.426818 1.404139 0.000000 4 C 2.804145 2.432197 1.408311 0.000000 5 C 2.420481 2.797378 2.429533 1.402658 0.000000 6 C 1.399639 2.422190 2.804245 2.428029 1.395730 7 H 4.403774 3.184910 2.152577 2.912656 4.217096 8 H 1.089143 2.156270 3.413281 3.893282 3.406882 9 H 2.155278 1.088373 2.163422 3.419017 3.885690 10 C 3.792124 2.513791 1.485213 2.497995 3.784685 11 C 4.304180 3.816895 2.534724 1.500307 2.503911 12 H 3.406013 3.886815 3.418192 2.163422 1.089496 13 H 2.160516 3.407811 3.892626 3.413599 2.156894 14 H 4.827701 4.583148 3.425696 2.178376 2.666769 15 S 4.948308 3.871038 2.693307 3.016304 4.317195 16 O 5.108227 4.319116 2.944636 2.484148 3.698652 17 O 4.777051 3.874609 3.036414 3.358006 4.368710 18 H 4.034231 2.646624 2.165606 3.428317 4.585455 19 H 4.807559 4.292547 3.031638 2.162151 3.073898 6 7 8 9 10 6 C 0.000000 7 H 4.819343 0.000000 8 H 2.160296 5.280768 0.000000 9 H 3.407583 3.383398 2.481058 0.000000 10 C 4.289041 1.105653 4.667891 2.729783 0.000000 11 C 3.792633 3.038991 5.393293 4.695269 2.914749 12 H 2.154227 5.005514 4.303804 4.975081 4.659147 13 H 1.088386 5.889543 2.487746 4.305128 5.377351 14 H 4.045522 4.139685 5.894891 5.535829 3.937399 15 S 5.131177 2.427754 5.890541 4.217120 1.837422 16 O 4.859962 2.829903 6.170066 4.982751 2.642651 17 O 4.987380 3.578899 5.615050 4.196431 2.658517 18 H 4.827149 1.768978 4.720098 2.406185 1.103803 19 H 4.316308 2.977832 5.875636 5.118268 3.248294 11 12 13 14 15 11 C 0.000000 12 H 2.702820 0.000000 13 H 4.659925 2.479463 0.000000 14 H 1.110360 2.440549 4.733198 0.000000 15 S 2.741467 4.930603 6.161243 3.459974 0.000000 16 O 1.435046 4.001017 5.801481 2.011808 1.672302 17 O 3.431695 4.988286 5.930224 3.878812 1.458455 18 H 4.000660 5.544988 5.895559 4.993381 2.442087 19 H 1.110980 3.201483 5.152147 1.811931 3.360772 16 17 18 19 16 O 0.000000 17 O 2.613528 0.000000 18 H 3.630055 2.961505 0.000000 19 H 2.023046 4.327963 4.343072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9616023 0.7921569 0.6623107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6340701776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000371 -0.000219 -0.000510 Rot= 1.000000 0.000276 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) = -0.771284770350E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084373 0.000045710 0.000131121 2 6 0.000059566 0.000032425 0.000046778 3 6 0.000028816 -0.000055184 -0.000060644 4 6 -0.000024661 -0.000025140 -0.000093359 5 6 0.000036644 -0.000051757 -0.000033808 6 6 0.000048847 0.000039070 0.000080392 7 1 0.000005740 -0.000025913 -0.000015930 8 1 -0.000002075 0.000018290 0.000019499 9 1 0.000004986 0.000006938 0.000006392 10 6 0.000019657 -0.000104891 -0.000085016 11 6 -0.000120251 0.000011186 -0.000221177 12 1 0.000002299 -0.000008102 -0.000004867 13 1 0.000000361 0.000006117 0.000013393 14 1 -0.000056637 -0.000143230 0.000091466 15 16 -0.000102144 -0.000020897 0.000071368 16 8 0.000167540 0.000107551 0.000316123 17 8 -0.000146914 0.000237227 -0.000043737 18 1 0.000002798 0.000003934 -0.000021358 19 1 -0.000008945 -0.000073335 -0.000196635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316123 RMS 0.000090074 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221359635 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.68776 # 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 2.811898 -1.074154 0.056713 2 6 0 1.581892 -1.392700 0.633157 3 6 0 0.534948 -0.456692 0.627630 4 6 0 0.729194 0.804072 0.031413 5 6 0 1.967604 1.110800 -0.552168 6 6 0 3.006223 0.178774 -0.536146 7 1 0 -0.964562 -0.256250 2.158025 8 1 0 3.620228 -1.804048 0.062690 9 1 0 1.431141 -2.372570 1.082307 10 6 0 -0.789827 -0.794639 1.208039 11 6 0 -0.356762 1.839501 0.018031 12 1 0 2.120400 2.080152 -1.025530 13 1 0 3.964320 0.423357 -0.990910 14 1 0 -0.277604 2.517947 -0.857572 15 16 0 -2.082379 -0.290023 0.004613 16 8 0 -1.698094 1.336057 -0.058707 17 8 0 -1.801241 -0.990707 -1.243373 18 1 0 -0.892623 -1.869794 1.436176 19 1 0 -0.341586 2.441368 0.951938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395232 0.000000 3 C 2.427284 1.404363 0.000000 4 C 2.804644 2.432076 1.408094 0.000000 5 C 2.420246 2.796656 2.429292 1.402965 0.000000 6 C 1.399668 2.421883 2.804531 2.428577 1.395586 7 H 4.398424 3.178234 2.151933 2.918145 4.220376 8 H 1.089118 2.156259 3.413719 3.893757 3.406692 9 H 2.155045 1.088396 2.163442 3.418795 3.884993 10 C 3.791582 2.512611 1.485298 2.499548 3.785822 11 C 4.304798 3.818885 2.537570 1.500531 2.501761 12 H 3.405739 3.886120 3.417919 2.163554 1.089523 13 H 2.160585 3.407583 3.892911 3.414108 2.156837 14 H 4.825363 4.579646 3.422651 2.177454 2.667264 15 S 4.956966 3.877866 2.695613 3.017068 4.321420 16 O 5.114925 4.322395 2.944738 2.486535 3.705616 17 O 4.793562 3.889544 3.040329 3.354014 4.370159 18 H 4.032300 2.644936 2.165309 3.428295 4.584578 19 H 4.806743 4.301333 3.045035 2.162099 3.060246 6 7 8 9 10 6 C 0.000000 7 H 4.818189 0.000000 8 H 2.160367 5.273178 0.000000 9 H 3.407290 3.372740 2.480914 0.000000 10 C 4.289488 1.105834 4.666831 2.727338 0.000000 11 C 3.791411 3.056333 5.393875 4.697960 2.922731 12 H 2.153931 5.011066 4.303570 4.974413 4.660758 13 H 1.088385 5.888254 2.487932 4.304931 5.377806 14 H 4.044573 4.154745 5.892336 5.531736 3.937301 15 S 5.138683 2.426487 5.900455 4.224127 1.836726 16 O 4.868044 2.826201 6.177341 4.984771 2.639973 17 O 4.997956 3.578962 5.635570 4.215048 2.659102 18 H 4.825732 1.769115 4.717691 2.403724 1.103890 19 H 4.305990 3.019915 5.874545 5.131623 3.276926 11 12 13 14 15 11 C 0.000000 12 H 2.698752 0.000000 13 H 4.657808 2.479155 0.000000 14 H 1.110511 2.443420 4.732759 0.000000 15 S 2.740951 4.933789 6.169485 3.447502 0.000000 16 O 1.434753 4.008656 5.810762 2.013167 1.672071 17 O 3.418733 4.985669 5.941802 3.844602 1.458583 18 H 4.007139 5.544401 5.893996 4.989169 2.441428 19 H 1.111151 3.178401 5.136911 1.812260 3.374653 16 17 18 19 16 O 0.000000 17 O 2.613026 0.000000 18 H 3.627801 2.962831 0.000000 19 H 2.020700 4.327716 4.373128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669555 0.7900662 0.6607783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5712693527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000345 -0.000229 -0.000542 Rot= 1.000000 0.000284 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771714502699E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069230 0.000038895 0.000112000 2 6 0.000049177 0.000029021 0.000038795 3 6 0.000023962 -0.000048071 -0.000051610 4 6 -0.000025759 -0.000011255 -0.000079471 5 6 0.000031620 -0.000044054 -0.000024613 6 6 0.000039970 0.000036161 0.000070689 7 1 0.000005196 -0.000023756 -0.000015777 8 1 -0.000002513 0.000015772 0.000016437 9 1 0.000003968 0.000006041 0.000005228 10 6 0.000016475 -0.000092176 -0.000073577 11 6 -0.000128625 0.000018970 -0.000199935 12 1 0.000002090 -0.000006779 -0.000003612 13 1 -0.000000483 0.000005448 0.000011982 14 1 -0.000057966 -0.000149473 0.000110724 15 16 -0.000085270 -0.000020654 0.000059664 16 8 0.000195608 0.000113312 0.000278797 17 8 -0.000123572 0.000214181 -0.000031430 18 1 0.000002321 0.000005334 -0.000019356 19 1 -0.000015432 -0.000086916 -0.000204936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278797 RMS 0.000084898 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263823090 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 11.95359 # 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 2.817811 -1.071199 0.065089 2 6 0 1.586124 -1.391727 0.636504 3 6 0 0.535804 -0.459247 0.623559 4 6 0 0.728637 0.800288 0.024800 5 6 0 1.969138 1.108914 -0.554049 6 6 0 3.010769 0.180631 -0.530599 7 1 0 -0.961602 -0.270299 2.156608 8 1 0 3.628484 -1.798376 0.077225 9 1 0 1.436495 -2.370669 1.088104 10 6 0 -0.788584 -0.801941 1.202307 11 6 0 -0.356965 1.836254 0.001252 12 1 0 2.121122 2.077434 -1.029430 13 1 0 3.970181 0.427159 -0.981518 14 1 0 -0.286478 2.493759 -0.891091 15 16 0 -2.085253 -0.290142 0.007443 16 8 0 -1.700696 1.336214 -0.043232 17 8 0 -1.807947 -0.979613 -1.247792 18 1 0 -0.889885 -1.878819 1.423294 19 1 0 -0.328824 2.459856 0.920673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395101 0.000000 3 C 2.427742 1.404585 0.000000 4 C 2.805127 2.431953 1.407880 0.000000 5 C 2.420014 2.795947 2.429061 1.403267 0.000000 6 C 1.399698 2.421581 2.804813 2.429109 1.395441 7 H 4.393160 3.171628 2.151317 2.923639 4.223639 8 H 1.089094 2.156245 3.414150 3.894217 3.406505 9 H 2.154812 1.088420 2.163464 3.418574 3.884311 10 C 3.791022 2.511418 1.485393 2.501124 3.786975 11 C 4.305410 3.820864 2.540399 1.500770 2.499627 12 H 3.405472 3.885439 3.417654 2.163681 1.089549 13 H 2.160653 3.407356 3.893191 3.414603 2.156779 14 H 4.822843 4.575717 3.419146 2.176502 2.668183 15 S 4.965220 3.884355 2.697802 3.017832 4.325588 16 O 5.120964 4.325146 2.944524 2.488675 3.712180 17 O 4.809332 3.903860 3.043994 3.349895 4.371452 18 H 4.030382 2.643278 2.165029 3.428267 4.583715 19 H 4.806421 4.310739 3.058925 2.162169 3.046388 6 7 8 9 10 6 C 0.000000 7 H 4.817069 0.000000 8 H 2.160438 5.265714 0.000000 9 H 3.407003 3.362160 2.480769 0.000000 10 C 4.289930 1.106015 4.665746 2.724871 0.000000 11 C 3.790196 3.073875 5.394452 4.700632 2.930682 12 H 2.153640 5.016560 4.303340 4.973759 4.662386 13 H 1.088383 5.887000 2.488112 4.304735 5.378255 14 H 4.043805 4.169446 5.889567 5.527070 3.936504 15 S 5.145926 2.425262 5.909859 4.230736 1.836025 16 O 4.875531 2.822488 6.183877 4.986267 2.637238 17 O 5.008049 3.579017 5.655159 4.232948 2.659634 18 H 4.824328 1.769245 4.715298 2.401315 1.103976 19 H 4.295805 3.062955 5.874031 5.145712 3.306058 11 12 13 14 15 11 C 0.000000 12 H 2.694696 0.000000 13 H 4.655704 2.478856 0.000000 14 H 1.110656 2.447244 4.732670 0.000000 15 S 2.740178 4.937014 6.177447 3.434102 0.000000 16 O 1.434445 4.016004 5.819417 2.014643 1.671970 17 O 3.405079 4.983051 5.952871 3.808729 1.458726 18 H 4.013474 5.543821 5.892445 4.983966 2.440785 19 H 1.111308 3.154581 5.121683 1.812575 3.388439 16 17 18 19 16 O 0.000000 17 O 2.612570 0.000000 18 H 3.625541 2.964137 0.000000 19 H 2.018345 4.326661 4.403580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722558 0.7881008 0.6593315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5149545305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_irc.chk" B after Tr= 0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772101101818E-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 0.000058897 0.000034293 0.000098718 2 6 0.000042248 0.000026445 0.000033288 3 6 0.000020320 -0.000042964 -0.000045337 4 6 -0.000026840 -0.000000304 -0.000070251 5 6 0.000027651 -0.000038135 -0.000017932 6 6 0.000034104 0.000034247 0.000063943 7 1 0.000004851 -0.000022259 -0.000015812 8 1 -0.000002596 0.000013864 0.000014302 9 1 0.000003316 0.000005350 0.000004427 10 6 0.000014239 -0.000083511 -0.000065744 11 6 -0.000134655 0.000024773 -0.000184451 12 1 0.000001873 -0.000005764 -0.000002716 13 1 -0.000001005 0.000004974 0.000010988 14 1 -0.000058579 -0.000154135 0.000128018 15 16 -0.000073800 -0.000019891 0.000052014 16 8 0.000217747 0.000118229 0.000248569 17 8 -0.000108473 0.000198076 -0.000022469 18 1 0.000001997 0.000006385 -0.000017996 19 1 -0.000021293 -0.000099674 -0.000211558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248569 RMS 0.000082178 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.302174005 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 12.21942 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 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 -0.07180 -12.21942 2 -0.07176 -11.95359 3 -0.07172 -11.68776 4 -0.07167 -11.42193 5 -0.07161 -11.15611 6 -0.07155 -10.89029 7 -0.07147 -10.62445 8 -0.07138 -10.35862 9 -0.07127 -10.09278 10 -0.07115 -9.82693 11 -0.07101 -9.56109 12 -0.07085 -9.29525 13 -0.07067 -9.02941 14 -0.07047 -8.76357 15 -0.07025 -8.49775 16 -0.07000 -8.23193 17 -0.06972 -7.96612 18 -0.06941 -7.70033 19 -0.06908 -7.43455 20 -0.06870 -7.16880 21 -0.06829 -6.90308 22 -0.06784 -6.63737 23 -0.06734 -6.37169 24 -0.06677 -6.10603 25 -0.06614 -5.84038 26 -0.06543 -5.57475 27 -0.06463 -5.30919 28 -0.06371 -5.04379 29 -0.06264 -4.77876 30 -0.06134 -4.51413 31 -0.05966 -4.24953 32 -0.05745 -3.98511 33 -0.05450 -3.72049 34 -0.05061 -3.45523 35 -0.04580 -3.18961 36 -0.04025 -2.92384 37 -0.03422 -2.65803 38 -0.02802 -2.39220 39 -0.02194 -2.12637 40 -0.01629 -1.86054 41 -0.01133 -1.59472 42 -0.00726 -1.32889 43 -0.00419 -1.06308 44 -0.00209 -0.79729 45 -0.00081 -0.53152 46 -0.00018 -0.26579 47 0.00000 0.00000 48 -0.00012 0.26578 49 -0.00044 0.53154 50 -0.00086 0.79733 51 -0.00134 1.06314 52 -0.00184 1.32896 53 -0.00234 1.59477 54 -0.00282 1.86059 55 -0.00327 2.12641 56 -0.00368 2.39223 57 -0.00407 2.65804 58 -0.00442 2.92386 59 -0.00474 3.18968 60 -0.00502 3.45550 61 -0.00529 3.72132 62 -0.00552 3.98714 63 -0.00574 4.25296 64 -0.00593 4.51878 65 -0.00611 4.78459 66 -0.00627 5.05041 67 -0.00642 5.31623 68 -0.00655 5.58205 69 -0.00667 5.84787 70 -0.00678 6.11369 71 -0.00689 6.37950 72 -0.00698 6.64532 73 -0.00706 6.91113 74 -0.00714 7.17693 75 -0.00721 7.44272 76 -0.00727 7.70850 77 -0.00733 7.97426 78 -0.00739 8.24002 79 -0.00744 8.50575 80 -0.00748 8.77147 81 -0.00753 9.03718 82 -0.00757 9.30289 83 -0.00761 9.56861 84 -0.00765 9.83434 -------------------------------------------------------------------------- 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 2.817811 -1.071199 0.065089 2 6 0 1.586124 -1.391727 0.636504 3 6 0 0.535804 -0.459247 0.623559 4 6 0 0.728637 0.800288 0.024800 5 6 0 1.969138 1.108914 -0.554049 6 6 0 3.010769 0.180631 -0.530599 7 1 0 -0.961602 -0.270299 2.156608 8 1 0 3.628484 -1.798376 0.077225 9 1 0 1.436495 -2.370669 1.088104 10 6 0 -0.788584 -0.801941 1.202307 11 6 0 -0.356965 1.836254 0.001252 12 1 0 2.121122 2.077434 -1.029430 13 1 0 3.970181 0.427159 -0.981518 14 1 0 -0.286478 2.493759 -0.891091 15 16 0 -2.085253 -0.290142 0.007443 16 8 0 -1.700696 1.336214 -0.043232 17 8 0 -1.807947 -0.979613 -1.247792 18 1 0 -0.889885 -1.878819 1.423294 19 1 0 -0.328824 2.459856 0.920673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395101 0.000000 3 C 2.427742 1.404585 0.000000 4 C 2.805127 2.431953 1.407880 0.000000 5 C 2.420014 2.795947 2.429061 1.403267 0.000000 6 C 1.399698 2.421581 2.804813 2.429109 1.395441 7 H 4.393160 3.171628 2.151317 2.923639 4.223639 8 H 1.089094 2.156245 3.414150 3.894217 3.406505 9 H 2.154812 1.088420 2.163464 3.418574 3.884311 10 C 3.791022 2.511418 1.485393 2.501124 3.786975 11 C 4.305410 3.820864 2.540399 1.500770 2.499627 12 H 3.405472 3.885439 3.417654 2.163681 1.089549 13 H 2.160653 3.407356 3.893191 3.414603 2.156779 14 H 4.822843 4.575717 3.419146 2.176502 2.668183 15 S 4.965220 3.884355 2.697802 3.017832 4.325588 16 O 5.120964 4.325146 2.944524 2.488675 3.712180 17 O 4.809332 3.903860 3.043994 3.349895 4.371452 18 H 4.030382 2.643278 2.165029 3.428267 4.583715 19 H 4.806421 4.310739 3.058925 2.162169 3.046388 6 7 8 9 10 6 C 0.000000 7 H 4.817069 0.000000 8 H 2.160438 5.265714 0.000000 9 H 3.407003 3.362160 2.480769 0.000000 10 C 4.289930 1.106015 4.665746 2.724871 0.000000 11 C 3.790196 3.073875 5.394452 4.700632 2.930682 12 H 2.153640 5.016560 4.303340 4.973759 4.662386 13 H 1.088383 5.887000 2.488112 4.304735 5.378255 14 H 4.043805 4.169446 5.889567 5.527070 3.936504 15 S 5.145926 2.425262 5.909859 4.230736 1.836025 16 O 4.875531 2.822488 6.183877 4.986267 2.637238 17 O 5.008049 3.579017 5.655159 4.232948 2.659634 18 H 4.824328 1.769245 4.715298 2.401315 1.103976 19 H 4.295805 3.062955 5.874031 5.145712 3.306058 11 12 13 14 15 11 C 0.000000 12 H 2.694696 0.000000 13 H 4.655704 2.478856 0.000000 14 H 1.110656 2.447244 4.732670 0.000000 15 S 2.740178 4.937014 6.177447 3.434102 0.000000 16 O 1.434445 4.016004 5.819417 2.014643 1.671970 17 O 3.405079 4.983051 5.952871 3.808729 1.458726 18 H 4.013474 5.543821 5.892445 4.983966 2.440785 19 H 1.111308 3.154581 5.121683 1.812575 3.388439 16 17 18 19 16 O 0.000000 17 O 2.612570 0.000000 18 H 3.625541 2.964137 0.000000 19 H 2.018345 4.326661 4.403580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722558 0.7881008 0.6593315 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86485 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56728 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 1 1 C 1S 0.03877 0.31542 -0.19842 -0.10283 0.37640 2 1PX -0.02133 -0.09271 0.03950 -0.06189 -0.03180 3 1PY 0.01148 0.08180 -0.03929 -0.08957 0.00577 4 1PZ 0.00212 -0.00060 0.00235 0.05965 0.00919 5 2 C 1S 0.07678 0.32297 -0.16508 0.21091 0.25490 6 1PX -0.03054 0.01048 -0.03569 -0.14386 0.12081 7 1PY 0.03145 0.11503 -0.03525 0.02198 -0.01049 8 1PZ -0.00608 -0.04950 0.02770 0.04288 -0.03877 9 3 C 1S 0.19454 0.34957 -0.04123 0.38888 -0.09634 10 1PX -0.05539 0.10342 -0.08194 -0.09342 0.07893 11 1PY 0.02034 0.04172 0.05775 -0.09870 -0.15019 12 1PZ -0.01209 -0.04632 0.00795 0.07634 0.03021 13 4 C 1S 0.15488 0.37769 0.06920 -0.05816 -0.39549 14 1PX -0.04459 0.07372 -0.13285 -0.09562 0.02481 15 1PY -0.03382 -0.06361 0.07534 -0.15191 -0.09051 16 1PZ 0.01657 0.00542 0.00904 0.10192 0.01419 17 5 C 1S 0.05695 0.34206 -0.09835 -0.30891 -0.19503 18 1PX -0.02531 -0.03236 -0.05441 -0.04051 0.15977 19 1PY -0.01887 -0.10504 0.06084 0.02744 -0.06432 20 1PZ 0.01472 0.05809 -0.00825 0.00286 -0.03392 21 6 C 1S 0.03571 0.31784 -0.18341 -0.29500 0.18311 22 1PX -0.02059 -0.11237 0.03924 0.04789 0.03687 23 1PY -0.00293 -0.02367 0.02873 -0.03855 -0.13770 24 1PZ 0.00813 0.05063 -0.02655 -0.00090 0.04436 25 7 H 1S 0.08258 0.03725 0.02932 0.18718 -0.02680 26 8 H 1S 0.00834 0.08983 -0.06506 -0.03927 0.15809 27 9 H 1S 0.02611 0.09302 -0.05302 0.10824 0.10437 28 10 C 1S 0.23712 0.08123 0.03025 0.44594 -0.06263 29 1PX -0.02189 0.08527 -0.00479 0.09526 -0.03187 30 1PY 0.04041 0.02000 0.04362 0.00621 -0.02035 31 1PZ -0.08982 -0.00380 0.00683 -0.01735 0.00951 32 11 C 1S 0.13840 0.17019 0.36040 -0.16177 -0.27351 33 1PX -0.03801 0.04337 -0.15347 0.02022 -0.20546 34 1PY -0.07527 -0.04908 -0.07465 -0.01614 0.00838 35 1PZ 0.00183 0.00419 0.00373 0.03118 -0.00248 36 12 H 1S 0.01623 0.10328 -0.01905 -0.13361 -0.10106 37 13 H 1S 0.00740 0.09045 -0.05952 -0.11853 0.07476 38 14 H 1S 0.04194 0.06475 0.13038 -0.08938 -0.12502 39 15 S 1S 0.57344 -0.16791 -0.05314 0.02665 0.08316 40 1PX 0.17809 -0.00332 0.03738 0.06848 -0.00460 41 1PY -0.04073 0.06069 0.21287 -0.01443 0.14857 42 1PZ -0.17086 0.11506 0.13647 0.17170 0.01650 43 1D 0 0.03151 -0.02016 -0.03387 -0.01365 -0.01808 44 1D+1 -0.00418 0.00893 0.01180 0.02263 0.00029 45 1D-1 0.04284 -0.02346 -0.02894 -0.02431 -0.00705 46 1D+2 -0.02093 0.01053 -0.00469 0.01393 -0.02258 47 1D-2 -0.00378 0.00556 0.01984 -0.00568 0.01003 48 16 O 1S 0.28676 0.04784 0.62558 -0.17008 0.43315 49 1PX 0.06141 0.06137 0.19136 -0.05802 -0.06422 50 1PY -0.13289 0.03517 -0.00431 -0.04152 -0.09512 51 1PZ -0.00476 0.01360 0.02650 0.02861 0.00325 52 17 O 1S 0.47866 -0.25606 -0.33202 -0.23455 -0.09920 53 1PX -0.02468 0.02603 0.03390 0.03124 0.00103 54 1PY 0.13723 -0.05512 -0.03713 -0.04219 0.01289 55 1PZ 0.23815 -0.09989 -0.10915 -0.03468 -0.01945 56 18 H 1S 0.08333 0.02788 -0.00768 0.19465 -0.01529 57 19 H 1S 0.04503 0.06657 0.13794 -0.06167 -0.12116 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86485 -0.80821 -0.78448 -0.70460 1 1 C 1S 0.16988 0.27185 0.26244 -0.05540 0.20892 2 1PX -0.10913 0.13979 0.02244 -0.16695 0.06755 3 1PY -0.13584 0.04413 -0.09951 -0.18343 -0.12427 4 1PZ 0.09663 -0.06782 0.03310 0.13553 0.03317 5 2 C 1S 0.34554 -0.12293 -0.03917 0.32051 -0.14930 6 1PX 0.05175 0.12862 0.23014 0.05220 0.21360 7 1PY -0.00648 -0.07606 -0.02738 -0.17839 -0.03570 8 1PZ -0.01319 -0.01397 -0.07494 0.05401 -0.04761 9 3 C 1S 0.07493 -0.19302 -0.16125 -0.25306 -0.12624 10 1PX 0.14836 -0.19331 0.01114 0.06920 -0.10886 11 1PY -0.05415 -0.04817 0.18732 -0.25489 0.13881 12 1PZ -0.02276 0.09188 -0.10116 0.07349 0.02507 13 4 C 1S 0.02666 -0.18254 0.23767 -0.13995 0.16360 14 1PX -0.12728 -0.16255 -0.06082 0.15996 0.15279 15 1PY 0.02522 0.15967 0.07780 0.26310 0.03057 16 1PZ 0.04088 0.00335 -0.00776 -0.17040 -0.06397 17 5 C 1S -0.30934 -0.13754 -0.13244 0.31342 0.11183 18 1PX -0.11702 0.12435 -0.21211 -0.03228 -0.23264 19 1PY 0.03974 0.00848 0.02351 0.17266 0.04694 20 1PZ 0.02532 -0.04557 0.06699 -0.06197 0.06509 21 6 C 1S -0.28326 0.24961 -0.17786 -0.18809 -0.20468 22 1PX 0.03736 0.11634 0.01659 -0.11798 -0.08966 23 1PY -0.14219 -0.12673 -0.19005 0.17606 -0.11966 24 1PZ 0.04678 0.01296 0.07432 -0.03316 0.08380 25 7 H 1S -0.13010 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08224 0.16478 0.16597 -0.02453 0.17947 27 9 H 1S 0.15215 -0.02692 -0.04099 0.24965 -0.07714 28 10 C 1S -0.26092 0.32741 -0.12665 0.09281 0.24586 29 1PX 0.08793 -0.08183 -0.17449 -0.13341 -0.02717 30 1PY -0.02989 -0.02858 0.09739 -0.11364 -0.04404 31 1PZ 0.00159 0.05135 -0.07448 0.05613 0.21175 32 11 C 1S 0.29786 0.32569 0.02522 0.07281 -0.19851 33 1PX -0.03305 -0.00852 0.23619 0.04041 -0.02116 34 1PY 0.03821 0.09536 -0.08014 0.11654 -0.11076 35 1PZ -0.00153 0.01809 0.01323 -0.05735 -0.02401 36 12 H 1S -0.13455 -0.03365 -0.08261 0.24653 0.03864 37 13 H 1S -0.13804 0.15174 -0.11408 -0.11381 -0.18172 38 14 H 1S 0.13757 0.16294 -0.01142 0.10594 -0.12051 39 15 S 1S -0.22251 0.00795 0.35017 0.15169 -0.29713 40 1PX -0.06219 0.06324 0.02736 -0.00556 -0.00024 41 1PY -0.09863 -0.16110 0.11747 -0.01262 -0.02508 42 1PZ -0.16630 0.10976 0.08944 0.06268 0.01738 43 1D 0 0.02258 0.01726 -0.01993 0.00018 0.00751 44 1D+1 -0.02208 0.01702 0.00886 0.00683 0.00718 45 1D-1 0.02552 -0.00732 -0.01547 -0.00967 -0.00134 46 1D+2 0.00962 0.03014 -0.01370 -0.00518 -0.00362 47 1D-2 -0.00218 -0.01245 0.01013 -0.00452 -0.00560 48 16 O 1S -0.03996 -0.24067 -0.19234 -0.00981 0.20685 49 1PX 0.16037 0.17616 -0.12313 -0.03773 -0.05446 50 1PY 0.19217 0.15323 -0.28177 -0.01927 0.09798 51 1PZ -0.02552 0.02874 0.01964 -0.00860 -0.00218 52 17 O 1S 0.29130 -0.02804 -0.32225 -0.11924 0.30774 53 1PX -0.02078 0.01592 -0.00221 -0.01158 0.02595 54 1PY 0.00188 -0.03834 0.06181 0.00844 -0.10208 55 1PZ 0.00094 0.02444 0.07084 0.04524 -0.15473 56 18 H 1S -0.10164 0.17166 -0.11243 0.12374 0.16662 57 19 H 1S 0.13885 0.18011 -0.00252 0.04493 -0.14350 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56728 1 1 C 1S 0.01634 0.04387 -0.06579 0.14784 -0.07919 2 1PX 0.21718 0.02413 -0.20414 0.17386 0.23699 3 1PY -0.14956 -0.27229 -0.01984 -0.12695 -0.04724 4 1PZ -0.00913 0.07961 0.12229 0.02131 -0.05604 5 2 C 1S 0.05143 0.00939 0.09751 -0.13770 0.03231 6 1PX -0.08267 0.14556 0.18255 -0.01221 -0.18026 7 1PY -0.21000 -0.17433 -0.04850 0.19339 -0.18145 8 1PZ 0.13200 -0.02867 0.02884 -0.03235 0.14126 9 3 C 1S 0.07896 0.03190 -0.09515 0.20774 -0.04351 10 1PX -0.16518 -0.17443 0.05165 -0.06440 0.13325 11 1PY -0.04996 0.14698 0.18254 -0.01063 0.01003 12 1PZ 0.11997 -0.11023 0.06308 0.10758 -0.05051 13 4 C 1S 0.06495 0.00210 -0.01736 -0.16363 0.19080 14 1PX -0.19421 -0.12410 -0.07668 0.14850 0.15468 15 1PY 0.16762 -0.17221 -0.00159 -0.07839 0.03276 16 1PZ 0.02221 0.00987 0.22811 0.12796 0.03706 17 5 C 1S -0.00094 0.12168 -0.00748 0.13422 -0.03497 18 1PX 0.03177 0.13578 0.21595 0.03793 -0.20475 19 1PY 0.22847 0.10699 -0.06956 0.25056 -0.01418 20 1PZ -0.09976 -0.14267 0.04422 -0.04788 0.13443 21 6 C 1S 0.07063 -0.06364 0.04060 -0.15694 0.04736 22 1PX 0.28463 0.00573 -0.08827 -0.03056 0.26529 23 1PY 0.05024 0.18589 0.18881 -0.02194 -0.03140 24 1PZ -0.11897 -0.10631 -0.00140 0.05844 -0.05520 25 7 H 1S -0.01103 -0.12625 0.18955 -0.04478 -0.10872 26 8 H 1S 0.17747 0.15614 -0.12544 0.22499 0.10378 27 9 H 1S 0.18724 0.08280 0.06592 -0.20288 0.19406 28 10 C 1S -0.02796 -0.04666 -0.00634 -0.02167 -0.05162 29 1PX 0.26139 -0.00908 -0.11767 0.20113 -0.14012 30 1PY 0.06458 0.12879 0.23839 0.13205 -0.24896 31 1PZ 0.01764 -0.25606 0.17857 -0.10017 -0.03660 32 11 C 1S 0.00888 -0.10820 0.03855 -0.00490 -0.06933 33 1PX 0.26117 -0.24168 0.04115 -0.05665 -0.02080 34 1PY -0.11745 -0.25730 -0.01468 0.35234 -0.03256 35 1PZ -0.01019 0.00100 0.43391 0.21769 0.30097 36 12 H 1S 0.16146 0.17346 -0.04372 0.24543 -0.09360 37 13 H 1S 0.23488 0.02916 -0.00251 -0.12001 0.19933 38 14 H 1S -0.01747 -0.16306 -0.21584 0.02915 -0.21924 39 15 S 1S -0.14037 -0.01169 -0.02136 0.07921 0.06588 40 1PX -0.02218 0.16943 -0.00709 -0.08888 -0.09757 41 1PY 0.24808 -0.19110 0.09911 -0.01757 -0.20796 42 1PZ -0.11196 0.06346 0.11611 -0.03467 0.07248 43 1D 0 -0.02478 0.00533 -0.00166 0.01054 0.00471 44 1D+1 -0.01231 0.00473 0.01364 0.00022 0.00567 45 1D-1 -0.00510 0.00639 0.01737 0.03019 0.03469 46 1D+2 -0.02928 0.04199 -0.01054 0.00337 -0.00858 47 1D-2 0.02036 -0.00540 0.01532 -0.01465 -0.02163 48 16 O 1S 0.01752 -0.08724 -0.04456 0.05744 0.12718 49 1PX -0.18461 0.37864 -0.02844 -0.21283 -0.07162 50 1PY -0.27488 0.13299 -0.10850 0.15406 0.21659 51 1PZ -0.04375 0.03575 0.32850 0.13811 0.24044 52 17 O 1S 0.15092 -0.08001 0.18422 -0.08045 -0.07082 53 1PX 0.01893 0.08667 0.01414 -0.08280 -0.09294 54 1PY 0.04399 -0.04843 -0.06490 0.04563 -0.10971 55 1PZ -0.17335 0.11721 -0.15107 0.09680 0.17219 56 18 H 1S -0.06036 -0.13225 -0.12046 -0.12915 0.15172 57 19 H 1S -0.03716 -0.15826 0.25538 0.25931 0.12154 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51489 -0.49034 1 1 C 1S -0.05004 0.00581 0.04387 -0.04106 -0.00523 2 1PX 0.02549 -0.06634 0.05422 0.20982 0.26850 3 1PY -0.14838 0.03579 0.20485 0.10087 -0.26954 4 1PZ 0.12024 0.01790 -0.01500 -0.08711 -0.00710 5 2 C 1S 0.02323 0.06964 -0.01138 0.03914 -0.06165 6 1PX 0.11648 -0.06052 -0.07883 -0.21451 -0.17074 7 1PY -0.07115 0.36824 0.09285 -0.12848 0.07749 8 1PZ 0.10572 -0.10981 0.11223 0.17928 0.00557 9 3 C 1S 0.01009 0.03915 -0.03102 -0.00256 0.02553 10 1PX 0.08878 0.34644 0.02461 0.03260 0.23541 11 1PY 0.26385 -0.03864 -0.13754 -0.08888 -0.02118 12 1PZ 0.06595 -0.07352 0.22942 0.09879 -0.09519 13 4 C 1S 0.07576 -0.01285 -0.02764 -0.04861 -0.04646 14 1PX 0.02027 -0.06820 -0.01349 0.26953 0.12798 15 1PY -0.15369 0.00141 0.23591 0.02086 -0.17706 16 1PZ 0.12111 -0.00148 0.03167 -0.11514 0.00040 17 5 C 1S -0.03896 -0.04793 0.05733 0.03780 0.04741 18 1PX 0.06339 -0.06979 -0.03049 -0.21834 0.05309 19 1PY -0.05000 0.38358 0.11503 -0.05825 -0.15960 20 1PZ 0.04118 -0.15517 0.05356 0.10413 0.02348 21 6 C 1S 0.01870 -0.04860 -0.01299 0.00913 -0.06052 22 1PX 0.12204 0.33735 -0.08450 0.03513 -0.06096 23 1PY 0.17768 -0.07459 -0.15075 -0.15267 0.16405 24 1PZ -0.07635 -0.09374 0.17333 0.06541 -0.07297 25 7 H 1S 0.28509 0.13801 0.07928 0.18050 0.01857 26 8 H 1S 0.05896 -0.05069 -0.04729 0.04346 0.29364 27 9 H 1S 0.07701 -0.23013 -0.02496 0.17182 -0.06239 28 10 C 1S 0.00329 -0.02841 -0.03147 -0.02644 -0.03326 29 1PX -0.02011 -0.28279 0.20085 -0.06262 -0.12309 30 1PY 0.17235 0.04868 -0.00280 0.51307 -0.22193 31 1PZ 0.38560 0.16992 0.19809 0.01926 0.15632 32 11 C 1S -0.01553 -0.01924 -0.01659 -0.03427 0.05548 33 1PX -0.05993 -0.02546 -0.08369 -0.14665 -0.15592 34 1PY 0.07296 -0.10744 -0.33985 0.10723 0.08037 35 1PZ -0.19402 -0.06318 0.18803 -0.11551 0.06187 36 12 H 1S -0.05525 0.26715 0.07607 -0.07213 -0.08502 37 13 H 1S 0.13824 0.20738 -0.13955 -0.01791 -0.02490 38 14 H 1S 0.12891 -0.01075 -0.27062 0.08986 0.01851 39 15 S 1S 0.06983 0.04519 -0.02123 0.05729 0.00463 40 1PX -0.23070 -0.00677 -0.06734 0.12715 0.08055 41 1PY -0.05445 -0.04335 0.00794 0.01663 0.22493 42 1PZ -0.18203 0.14525 -0.23859 0.15747 -0.06794 43 1D 0 0.06183 -0.00397 0.04025 0.00212 0.01091 44 1D+1 -0.00130 0.01421 -0.02209 0.01065 -0.02324 45 1D-1 0.02307 -0.00581 0.04517 -0.00402 -0.04481 46 1D+2 0.00496 -0.00468 -0.00363 0.03002 0.00438 47 1D-2 0.00679 0.00957 0.03554 0.00528 0.02894 48 16 O 1S 0.02982 -0.01987 -0.09293 -0.07626 -0.17794 49 1PX -0.05728 0.10571 0.35581 0.14877 0.26936 50 1PY 0.18778 -0.02630 -0.08820 0.01052 -0.27436 51 1PZ -0.24546 0.05793 0.03474 0.06556 -0.01447 52 17 O 1S -0.18350 0.08025 -0.17953 0.08479 0.03618 53 1PX -0.27699 0.00602 -0.16987 0.14172 0.12326 54 1PY 0.18210 -0.13435 0.24268 -0.07201 0.24341 55 1PZ 0.18176 -0.05862 0.18632 -0.08235 -0.20848 56 18 H 1S -0.05779 -0.01307 -0.00128 -0.35776 0.16906 57 19 H 1S -0.08914 -0.09381 -0.04003 -0.04631 0.10491 21 22 23 24 25 O O O O O Eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 1 1 C 1S -0.00497 -0.02412 0.00502 0.00838 0.00297 2 1PX 0.08409 -0.23089 0.11629 0.13208 0.09140 3 1PY 0.10383 0.00372 0.27810 -0.13265 -0.01677 4 1PZ 0.36912 -0.05037 -0.14950 -0.09805 0.07212 5 2 C 1S -0.00103 0.03405 0.00141 0.00407 0.02954 6 1PX 0.15168 0.13395 -0.11197 -0.19432 -0.10611 7 1PY 0.15117 -0.03536 -0.25816 0.09494 0.09825 8 1PZ 0.27423 -0.15638 0.14632 -0.02585 0.00663 9 3 C 1S -0.00721 -0.05158 -0.00484 -0.00258 -0.00906 10 1PX 0.08262 -0.08375 0.08706 0.16481 0.04960 11 1PY 0.10217 0.01304 0.26174 -0.11551 -0.14235 12 1PZ 0.22259 -0.06784 -0.14265 0.00634 -0.04584 13 4 C 1S 0.00429 0.02162 0.00455 0.01173 0.04427 14 1PX 0.12541 0.15081 -0.15885 -0.20183 -0.16443 15 1PY 0.11169 -0.02672 -0.24905 0.13024 0.16812 16 1PZ 0.26438 -0.08646 0.17947 -0.00391 -0.04042 17 5 C 1S -0.01392 -0.02392 0.00578 -0.00717 -0.00981 18 1PX 0.10123 -0.22656 0.14357 0.16533 0.10681 19 1PY 0.12186 0.04915 0.25763 -0.13330 -0.03431 20 1PZ 0.34169 -0.02596 -0.14493 -0.08742 0.04961 21 6 C 1S 0.00186 0.01091 -0.00366 -0.00087 0.01006 22 1PX 0.17159 0.21062 -0.13195 -0.21035 -0.04725 23 1PY 0.18906 -0.08357 -0.26374 0.07410 0.10928 24 1PZ 0.31988 -0.15795 0.17490 -0.07574 0.09862 25 7 H 1S -0.12317 0.05852 0.01385 0.14041 -0.01913 26 8 H 1S -0.00552 -0.15666 -0.08198 0.16445 0.07568 27 9 H 1S -0.03335 -0.02150 0.26243 -0.05740 -0.04853 28 10 C 1S -0.00063 0.05041 -0.04543 -0.06412 0.05775 29 1PX -0.02641 0.05422 -0.20659 -0.06274 -0.20722 30 1PY -0.09896 0.04089 -0.10693 0.08888 0.10493 31 1PZ -0.13416 0.03446 0.08194 0.19774 -0.16999 32 11 C 1S -0.01876 -0.05856 -0.01473 0.02964 -0.00001 33 1PX 0.02057 -0.04467 -0.02073 0.22006 0.10381 34 1PY 0.02869 0.13038 0.07928 -0.11696 -0.17983 35 1PZ -0.07996 0.15963 0.01107 0.01356 -0.02913 36 12 H 1S -0.02825 0.00361 0.27000 -0.05601 -0.04580 37 13 H 1S 0.04948 0.19367 -0.20988 -0.11681 -0.04543 38 14 H 1S 0.04952 -0.07509 0.03257 -0.04225 -0.07027 39 15 S 1S -0.03615 -0.15405 -0.00962 -0.12119 0.06392 40 1PX 0.20732 0.28143 0.04958 0.16693 -0.02028 41 1PY -0.03078 0.07743 0.02931 -0.12987 -0.02007 42 1PZ 0.02906 -0.20229 -0.01576 -0.03783 0.07817 43 1D 0 -0.02765 0.06318 0.02039 -0.02786 0.13607 44 1D+1 -0.03289 -0.07270 -0.02158 -0.08208 0.04159 45 1D-1 -0.03076 -0.00482 -0.03488 0.05841 -0.07863 46 1D+2 0.00474 0.04407 0.01788 -0.03934 0.13007 47 1D-2 -0.02619 -0.04730 -0.02091 -0.05112 -0.04623 48 16 O 1S 0.01811 0.00229 -0.00236 0.11629 0.04916 49 1PX 0.01903 -0.04745 -0.07930 -0.20489 -0.18422 50 1PY -0.02406 0.10195 0.05291 0.06526 0.42725 51 1PZ -0.17867 -0.03495 -0.11293 -0.04434 0.08089 52 17 O 1S 0.00262 -0.10740 -0.00119 -0.06870 0.01791 53 1PX 0.31497 0.41211 0.15219 0.40564 -0.04130 54 1PY -0.04848 0.45065 0.12885 -0.15779 0.52007 55 1PZ 0.04719 0.11990 -0.04697 0.42063 -0.34902 56 18 H 1S 0.05147 -0.00645 0.09482 -0.07080 -0.06860 57 19 H 1S -0.05079 0.13264 0.03941 -0.02313 -0.11285 26 27 28 29 30 O O O O V Eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 0.00064 1 1 C 1S 0.00257 0.00315 0.00437 0.00996 0.00343 2 1PX 0.03872 0.05329 -0.16074 -0.01258 0.14737 3 1PY 0.07435 0.07326 -0.17170 0.01806 0.17551 4 1PZ 0.15451 0.18019 -0.40781 0.05387 0.42252 5 2 C 1S -0.01888 -0.00439 -0.01104 -0.02217 -0.00523 6 1PX 0.08772 0.18105 -0.00305 -0.00784 -0.08228 7 1PY 0.02218 0.19530 -0.03710 -0.07402 -0.10433 8 1PZ 0.14345 0.47247 -0.07459 -0.15039 -0.23749 9 3 C 1S 0.01281 0.00276 0.01483 0.02120 0.02848 10 1PX -0.01543 0.07270 0.09661 -0.12363 -0.09511 11 1PY 0.06690 0.10270 0.15255 -0.07555 -0.07761 12 1PZ 0.01215 0.29530 0.37181 -0.11337 -0.19611 13 4 C 1S 0.00711 0.01160 0.01342 0.02445 -0.01283 14 1PX -0.06701 -0.06252 0.14486 -0.05407 0.17308 15 1PY -0.11300 -0.04818 0.19721 -0.04021 0.16261 16 1PZ -0.12530 -0.16511 0.44851 -0.12223 0.41406 17 5 C 1S -0.01622 0.00689 -0.00511 0.01226 -0.01284 18 1PX -0.00410 -0.17851 0.04562 0.00679 -0.08615 19 1PY -0.02749 -0.20223 0.04440 0.03699 -0.12060 20 1PZ -0.08578 -0.45974 0.10787 0.08713 -0.28383 21 6 C 1S 0.00479 0.00078 0.00291 0.00125 0.00000 22 1PX 0.01180 -0.10512 -0.12097 0.06951 -0.05203 23 1PY 0.01927 -0.12591 -0.13647 0.07087 -0.05861 24 1PZ 0.06133 -0.30233 -0.32687 0.16995 -0.14271 25 7 H 1S -0.00868 -0.07373 -0.09232 0.05132 0.03372 26 8 H 1S -0.01641 -0.00531 -0.00629 -0.01545 -0.00249 27 9 H 1S 0.01660 -0.00747 -0.00286 -0.00884 0.00392 28 10 C 1S -0.04981 -0.01879 -0.03853 -0.11644 0.01568 29 1PX 0.11926 0.03676 0.06899 0.28124 -0.03166 30 1PY -0.10909 -0.05017 -0.08170 -0.07409 0.02810 31 1PZ 0.10955 -0.04114 -0.02205 0.24084 -0.02910 32 11 C 1S 0.00913 0.00616 -0.00966 0.03117 -0.04730 33 1PX -0.00740 -0.02566 -0.02390 -0.12600 0.14823 34 1PY 0.02633 -0.02579 -0.04505 -0.08977 0.06557 35 1PZ -0.27351 0.09456 -0.14931 0.03500 -0.00715 36 12 H 1S 0.00968 -0.00237 -0.00263 0.00014 0.00140 37 13 H 1S -0.00672 0.00521 0.00023 0.00885 -0.00112 38 14 H 1S 0.22903 -0.08576 0.08609 -0.07059 0.05937 39 15 S 1S -0.04365 0.12918 0.13806 0.37825 -0.07146 40 1PX -0.00803 -0.07261 -0.07813 -0.44484 -0.25120 41 1PY 0.05965 -0.01045 -0.00478 0.06051 -0.23445 42 1PZ -0.00806 0.06247 0.09185 0.09829 0.10913 43 1D 0 0.01864 -0.01704 -0.00142 -0.08487 0.01128 44 1D+1 -0.05002 -0.02096 -0.03426 -0.14426 -0.05177 45 1D-1 0.11273 -0.05537 -0.02339 -0.06399 -0.00764 46 1D+2 -0.02601 0.03646 0.03915 0.07624 -0.00130 47 1D-2 -0.00858 -0.01582 -0.01291 -0.03048 0.03498 48 16 O 1S -0.01901 -0.01285 -0.01399 -0.07508 0.11061 49 1PX -0.03203 -0.02891 0.05723 0.01039 0.15485 50 1PY -0.02305 0.09288 0.08662 0.18421 -0.18229 51 1PZ 0.77316 -0.14844 0.12055 -0.06431 -0.00955 52 17 O 1S -0.01190 0.01653 0.01994 0.03070 0.01883 53 1PX 0.10095 0.12530 0.15267 0.45672 0.09281 54 1PY 0.14210 -0.01634 0.06230 -0.11333 0.15964 55 1PZ 0.15141 -0.11055 -0.09951 -0.12580 0.02507 56 18 H 1S 0.07091 0.02018 0.03957 0.01210 -0.03262 57 19 H 1S -0.19927 0.07072 -0.16486 0.00351 -0.04831 31 32 33 34 35 V V V V V Eigenvalues -- 0.00461 0.01189 0.03005 0.05317 0.09012 1 1 C 1S 0.00100 -0.00166 0.00008 0.00570 0.00668 2 1PX -0.02278 0.09487 -0.01937 0.02573 0.12579 3 1PY -0.02514 0.10780 -0.02101 0.03429 0.15333 4 1PZ -0.05198 0.25018 -0.04252 0.09081 0.37263 5 2 C 1S -0.01230 0.00773 0.01986 -0.02366 -0.00307 6 1PX -0.12252 -0.07820 -0.05123 0.01614 -0.13285 7 1PY -0.16524 -0.06553 -0.01114 -0.02868 -0.14562 8 1PZ -0.37958 -0.19023 -0.07353 -0.01849 -0.35323 9 3 C 1S 0.00902 -0.05127 0.01366 0.00751 0.01256 10 1PX 0.16262 0.02678 0.00208 -0.01939 0.09770 11 1PY 0.18468 -0.02742 0.04789 -0.04792 0.13081 12 1PZ 0.44890 -0.06975 0.16204 -0.04749 0.35627 13 4 C 1S 0.00194 0.03284 -0.02066 0.01574 -0.02444 14 1PX -0.02661 0.05548 0.00881 -0.01383 -0.10828 15 1PY -0.03099 0.13833 0.00147 -0.00984 -0.14536 16 1PZ -0.07859 0.26144 0.01394 0.00127 -0.29639 17 5 C 1S -0.00771 0.00701 0.02528 0.00406 0.02330 18 1PX -0.12912 -0.07131 -0.07311 0.02538 0.09822 19 1PY -0.15843 -0.07570 -0.05564 0.03348 0.13560 20 1PZ -0.37473 -0.17507 -0.10164 0.07858 0.34269 21 6 C 1S 0.00404 -0.00097 -0.00386 -0.00004 -0.00854 22 1PX 0.15336 -0.02444 0.05143 -0.03970 -0.12403 23 1PY 0.18624 -0.02325 0.05239 -0.04965 -0.15601 24 1PZ 0.43563 -0.06585 0.13246 -0.11151 -0.35808 25 7 H 1S -0.07440 0.01676 -0.06331 -0.06955 -0.05946 26 8 H 1S -0.00171 0.00311 0.00475 -0.00776 -0.00300 27 9 H 1S 0.00198 -0.00065 -0.00235 -0.00495 0.00125 28 10 C 1S -0.05573 -0.01527 0.16304 -0.14833 0.02597 29 1PX 0.07930 0.05204 -0.29526 0.22466 -0.07630 30 1PY -0.03599 -0.02948 0.08850 -0.09674 0.02523 31 1PZ 0.06636 0.04842 -0.27220 0.20475 -0.03415 32 11 C 1S -0.02603 0.04595 0.08386 0.01215 0.04616 33 1PX 0.06375 -0.18839 -0.19415 -0.04462 -0.08898 34 1PY 0.03269 -0.07442 -0.10650 -0.01593 -0.07179 35 1PZ 0.00699 -0.01054 -0.00641 -0.00716 -0.01820 36 12 H 1S 0.00172 0.00063 -0.00037 0.00164 -0.00268 37 13 H 1S -0.00224 0.00106 0.00728 0.00151 0.00949 38 14 H 1S -0.00446 -0.00660 -0.00996 -0.03622 -0.01717 39 15 S 1S 0.04182 0.13889 -0.20636 -0.00086 -0.02975 40 1PX 0.17143 0.33314 -0.43055 0.24668 -0.03184 41 1PY -0.15655 0.43721 0.43945 0.16792 -0.08536 42 1PZ 0.10366 -0.26773 0.09229 0.67086 -0.06434 43 1D 0 0.01214 -0.03668 0.11472 0.22496 -0.03413 44 1D+1 0.00037 0.08411 -0.02170 -0.15214 0.03452 45 1D-1 -0.02384 0.00812 0.14964 0.21216 -0.04111 46 1D+2 -0.02402 0.03825 0.01460 -0.07805 -0.03609 47 1D-2 0.03638 -0.06165 -0.13224 -0.01143 0.00380 48 16 O 1S 0.04053 -0.16569 -0.10677 -0.04485 -0.01399 49 1PX 0.01196 -0.13133 -0.06891 -0.04459 -0.10341 50 1PY -0.01690 0.32540 -0.02464 0.07136 -0.06423 51 1PZ -0.01508 0.04496 -0.06246 -0.16632 0.01603 52 17 O 1S -0.00883 -0.04328 0.12010 0.15012 -0.01673 53 1PX -0.05014 -0.10911 0.08245 -0.19280 0.02910 54 1PY 0.04822 -0.29504 0.03707 0.16957 0.01029 55 1PZ -0.07751 -0.04501 0.36365 0.18890 -0.02177 56 18 H 1S 0.00844 0.04143 0.04728 0.00381 0.01246 57 19 H 1S 0.02317 -0.09365 0.00147 0.02236 0.07398 36 37 38 39 40 V V V V V Eigenvalues -- 0.11516 0.12388 0.13862 0.16081 0.16983 1 1 C 1S 0.00286 -0.07506 0.03386 0.07244 0.01087 2 1PX 0.03446 0.13694 -0.10041 0.01726 0.24178 3 1PY 0.05509 0.01785 -0.14189 0.15556 -0.01290 4 1PZ 0.02323 -0.04743 0.09526 -0.08259 -0.07830 5 2 C 1S 0.01861 -0.03382 -0.11587 -0.01850 -0.03851 6 1PX -0.02977 0.19626 0.01442 0.00592 0.36707 7 1PY 0.01678 -0.06118 -0.15482 0.13882 -0.18436 8 1PZ -0.06647 -0.05800 0.05962 -0.03775 -0.06056 9 3 C 1S 0.02506 -0.13257 0.21923 0.34410 0.32295 10 1PX 0.07395 0.40103 -0.24891 -0.20763 0.07973 11 1PY 0.16928 0.01583 -0.25647 0.35324 -0.20223 12 1PZ 0.00815 -0.12091 0.19216 -0.12145 0.07135 13 4 C 1S 0.07230 -0.14377 -0.15908 -0.33735 0.24738 14 1PX -0.04716 0.37372 0.13716 0.29451 0.07822 15 1PY 0.13441 -0.21904 -0.33017 0.25293 0.20331 16 1PZ -0.20110 -0.05365 0.06665 -0.17122 -0.10662 17 5 C 1S -0.09475 -0.03756 0.08007 0.02611 -0.01923 18 1PX 0.12087 0.21413 -0.02328 0.03566 0.29456 19 1PY 0.09140 -0.04968 -0.10910 0.12322 0.01886 20 1PZ 0.01282 -0.04799 0.06448 -0.08588 -0.11735 21 6 C 1S 0.02341 -0.07577 -0.01430 -0.07095 0.01247 22 1PX -0.04103 0.12028 0.03980 0.03357 0.18450 23 1PY 0.03848 -0.08966 -0.16950 0.15858 -0.01955 24 1PZ -0.06904 -0.01075 0.05401 -0.06809 -0.05681 25 7 H 1S -0.03992 0.07560 -0.06557 -0.13037 0.15002 26 8 H 1S 0.01819 -0.05548 -0.07729 0.03989 -0.23393 27 9 H 1S 0.04119 0.04271 -0.10227 0.20255 -0.05509 28 10 C 1S 0.03974 0.16930 -0.12979 -0.11920 -0.02824 29 1PX 0.02514 0.32154 -0.32801 -0.16094 -0.14676 30 1PY 0.05234 0.09459 -0.12867 0.05580 -0.22415 31 1PZ -0.04015 -0.20370 0.19125 0.16478 -0.01645 32 11 C 1S -0.25061 0.21586 0.09884 0.18253 -0.04360 33 1PX 0.42459 0.28108 0.39734 0.04839 -0.16431 34 1PY 0.38728 -0.31895 -0.16344 -0.16526 0.11591 35 1PZ -0.00504 -0.00974 0.02271 -0.05765 -0.07936 36 12 H 1S -0.04532 0.04469 0.09083 -0.21327 -0.10082 37 13 H 1S -0.04042 -0.05712 0.06247 -0.04413 -0.23135 38 14 H 1S -0.11669 -0.00596 0.01915 -0.11098 -0.09625 39 15 S 1S 0.05836 0.00245 0.03605 0.00485 -0.00754 40 1PX -0.05046 -0.02772 0.04089 0.03558 0.00038 41 1PY 0.28439 0.02584 0.11034 -0.02990 0.00922 42 1PZ -0.02440 0.01450 -0.04665 -0.00961 -0.00997 43 1D 0 0.10303 -0.00092 0.09387 -0.00010 -0.00226 44 1D+1 0.00087 0.00649 0.01861 -0.00401 0.01424 45 1D-1 0.05919 0.02533 -0.02681 -0.01133 -0.02545 46 1D+2 0.22452 0.07165 0.08783 -0.06068 -0.09215 47 1D-2 -0.04084 -0.04062 -0.04148 0.02356 -0.02684 48 16 O 1S 0.09769 0.01661 0.04293 -0.01398 -0.02221 49 1PX 0.45281 -0.02046 0.11835 -0.08048 -0.01147 50 1PY 0.18778 0.05127 0.12143 0.00949 -0.02948 51 1PZ 0.00918 -0.00297 0.01313 0.00652 0.01288 52 17 O 1S 0.02033 0.00715 -0.00537 -0.00825 0.00028 53 1PX -0.00272 -0.00164 -0.00866 -0.00059 0.00514 54 1PY -0.09415 -0.00142 -0.06710 0.00039 0.00530 55 1PZ 0.07297 0.01630 0.01023 -0.01983 0.00017 56 18 H 1S 0.09055 0.04701 -0.11701 0.13051 -0.23851 57 19 H 1S -0.03154 0.02452 -0.01276 0.00617 0.04375 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17879 0.18104 0.18814 0.19308 1 1 C 1S 0.11564 0.17199 0.14349 0.09587 0.12698 2 1PX 0.12793 -0.04203 -0.35038 -0.12754 -0.11866 3 1PY 0.40685 0.19131 -0.03369 -0.03665 -0.01004 4 1PZ -0.21366 -0.06970 0.14338 0.05264 0.04897 5 2 C 1S -0.01673 0.14672 -0.20242 -0.23725 -0.14826 6 1PX 0.20017 -0.23360 -0.31485 0.06203 -0.07669 7 1PY 0.01385 0.17328 -0.07649 -0.24766 -0.09068 8 1PZ -0.08454 0.01754 0.12878 0.10448 0.05741 9 3 C 1S -0.03779 -0.31441 -0.00967 0.11971 0.06410 10 1PX 0.02647 -0.29915 0.01347 0.19073 0.07427 11 1PY -0.19516 -0.06707 0.11249 -0.26569 -0.01269 12 1PZ 0.09550 0.11369 -0.00577 -0.02028 0.00760 13 4 C 1S -0.03079 0.35857 0.06847 0.16814 0.08463 14 1PX -0.07611 0.23699 0.22563 0.12637 0.11459 15 1PY -0.24127 -0.15539 0.04390 -0.00222 0.03087 16 1PZ 0.11115 -0.00731 -0.09114 0.00104 -0.14896 17 5 C 1S -0.04992 -0.06651 -0.23467 -0.28596 -0.10066 18 1PX -0.31052 0.37413 0.06881 -0.05144 0.11183 19 1PY 0.20603 -0.04635 0.16361 0.21290 0.09120 20 1PZ 0.02941 -0.11827 -0.09679 -0.08570 -0.04526 21 6 C 1S -0.07486 -0.20597 0.06890 0.17831 0.01065 22 1PX -0.14056 0.23834 -0.16314 -0.20632 -0.01742 23 1PY 0.50544 0.09291 0.05448 0.15845 0.04236 24 1PZ -0.16580 -0.12065 0.03554 0.01057 -0.02288 25 7 H 1S 0.10751 -0.19902 0.37168 -0.33459 -0.01206 26 8 H 1S 0.09907 0.02884 0.13396 -0.00628 -0.02209 27 9 H 1S 0.11340 -0.00246 0.00603 -0.08053 0.00572 28 10 C 1S 0.01804 0.05963 -0.02745 0.03829 0.01110 29 1PX -0.01638 -0.03650 0.03781 -0.01955 0.00016 30 1PY -0.14817 0.05351 -0.31143 0.34025 0.01327 31 1PZ -0.04305 0.13286 -0.20193 0.15777 -0.00037 32 11 C 1S -0.00971 -0.08259 0.01338 -0.05854 0.12763 33 1PX 0.09908 -0.01863 -0.00025 -0.05982 -0.04423 34 1PY -0.06025 -0.07367 -0.07088 -0.05936 0.08069 35 1PZ 0.05199 -0.02513 -0.15537 -0.13617 0.58696 36 12 H 1S -0.10691 -0.01060 -0.00651 0.01322 -0.04244 37 13 H 1S 0.00147 -0.13505 0.10047 0.00612 -0.01169 38 14 H 1S 0.08718 0.09334 -0.10941 -0.03975 0.33664 39 15 S 1S 0.00328 0.00471 -0.00400 0.00225 -0.00685 40 1PX 0.00160 0.00330 0.00776 -0.01613 -0.00346 41 1PY 0.03014 -0.00494 0.02190 -0.02841 -0.00360 42 1PZ 0.00016 -0.00819 0.01568 -0.02783 0.01609 43 1D 0 0.03041 0.01890 -0.04026 0.04095 0.02092 44 1D+1 -0.00699 0.01944 -0.05215 0.12923 0.00386 45 1D-1 -0.02065 -0.00439 0.00229 0.01955 -0.04552 46 1D+2 0.04958 0.00362 -0.01666 -0.03315 -0.05084 47 1D-2 -0.04690 0.02007 -0.07916 0.07733 -0.00168 48 16 O 1S 0.01254 -0.00272 -0.00979 -0.00906 -0.00472 49 1PX 0.03195 0.00052 -0.00948 -0.02433 -0.01900 50 1PY 0.02022 0.00267 0.00384 -0.00943 -0.01867 51 1PZ -0.00117 0.00505 0.01613 0.01391 -0.06374 52 17 O 1S 0.00292 -0.00284 0.00534 -0.00852 0.00547 53 1PX -0.00942 0.00701 -0.02393 0.04424 0.00196 54 1PY -0.01447 -0.00669 0.00848 -0.00339 0.00763 55 1PZ 0.01098 -0.00127 0.00004 -0.00590 0.01207 56 18 H 1S -0.17673 -0.01968 -0.27815 0.28152 -0.00039 57 19 H 1S -0.00784 0.12306 0.15612 0.18331 -0.58559 46 47 48 49 50 V V V V V Eigenvalues -- 0.20037 0.20229 0.20957 0.21105 0.21652 1 1 C 1S 0.41166 0.18187 -0.00680 -0.08353 -0.04466 2 1PX -0.07030 0.01826 -0.04534 -0.00903 -0.02292 3 1PY 0.06373 -0.05774 0.08003 0.08618 0.01618 4 1PZ -0.00882 0.01625 -0.02024 -0.02936 0.00235 5 2 C 1S -0.24462 -0.10036 -0.30435 0.00439 0.04744 6 1PX -0.13666 -0.04189 0.12511 0.08495 -0.01101 7 1PY -0.08414 -0.04055 0.19563 0.05012 0.01318 8 1PZ 0.08829 0.02958 -0.11695 -0.05868 -0.00314 9 3 C 1S -0.01561 0.08715 0.11571 0.03630 -0.01533 10 1PX 0.12862 0.04147 0.07436 -0.14125 -0.06407 11 1PY -0.11120 0.00592 -0.06215 -0.11609 0.01916 12 1PZ 0.00060 -0.00353 -0.01350 0.12753 0.02134 13 4 C 1S -0.00615 -0.05363 0.03424 0.09036 -0.02622 14 1PX -0.15353 -0.08089 -0.03012 0.08976 -0.01021 15 1PY -0.06434 0.09523 0.15439 -0.04555 -0.02922 16 1PZ 0.09056 -0.01294 -0.05109 -0.02642 0.00341 17 5 C 1S 0.29219 0.15735 -0.15951 -0.23379 0.04021 18 1PX 0.07028 0.02961 0.09197 0.00204 -0.01535 19 1PY -0.08301 0.01202 -0.32618 -0.15296 0.01293 20 1PZ 0.00149 -0.01486 0.10848 0.07114 0.00382 21 6 C 1S -0.37752 -0.08366 -0.25368 0.06201 0.04707 22 1PX 0.09334 0.05916 -0.07576 0.04709 0.06181 23 1PY 0.04481 -0.00660 -0.03952 0.07624 -0.00804 24 1PZ -0.04408 -0.01711 0.04589 -0.05183 -0.02044 25 7 H 1S 0.07407 0.20718 -0.07541 0.30523 0.21651 26 8 H 1S -0.23735 -0.19218 0.07256 0.12102 0.05775 27 9 H 1S 0.06648 0.01972 0.45599 0.05051 -0.03203 28 10 C 1S -0.07123 -0.22250 0.06817 -0.37912 -0.20150 29 1PX 0.03813 -0.00018 -0.01381 -0.10451 0.06126 30 1PY 0.10884 0.07161 -0.04754 0.15326 -0.03502 31 1PZ -0.08911 -0.13536 0.07075 -0.20747 -0.10718 32 11 C 1S 0.18325 -0.39835 -0.13154 0.09517 -0.07839 33 1PX 0.01075 -0.02515 -0.06265 0.01168 0.07051 34 1PY 0.21183 -0.27494 -0.02624 0.06975 -0.04798 35 1PZ -0.12897 0.09887 0.02026 -0.00424 0.03795 36 12 H 1S -0.15763 -0.16073 0.39609 0.32251 -0.03720 37 13 H 1S 0.20171 0.01725 0.27163 -0.12665 -0.08773 38 14 H 1S -0.31816 0.48511 0.10372 -0.11034 0.08981 39 15 S 1S -0.00146 -0.00712 0.00575 -0.00843 0.05088 40 1PX -0.01085 0.02761 -0.01460 0.03694 -0.05555 41 1PY -0.01336 0.00972 0.00520 -0.00048 0.01654 42 1PZ 0.00097 0.00535 -0.00314 0.00125 0.02448 43 1D 0 -0.06087 0.01186 0.11653 -0.24008 0.19179 44 1D+1 0.03391 -0.15126 0.14531 -0.27161 0.70524 45 1D-1 0.06879 -0.02898 -0.04596 0.12903 0.24915 46 1D+2 -0.07318 0.21985 -0.03388 -0.03674 -0.40042 47 1D-2 0.04682 -0.01328 -0.01157 0.07527 0.12453 48 16 O 1S 0.00430 0.00128 -0.00469 -0.00626 -0.00158 49 1PX -0.00108 0.02002 0.01220 -0.00840 0.06369 50 1PY -0.00292 0.00900 -0.00993 0.03621 0.08512 51 1PZ 0.00408 -0.00541 0.00191 -0.01391 -0.04469 52 17 O 1S -0.00178 0.00142 -0.00013 -0.00338 -0.00926 53 1PX 0.01518 -0.04793 0.03304 -0.05446 0.17301 54 1PY 0.02271 -0.02578 -0.01463 0.03534 0.02601 55 1PZ -0.01484 0.00906 0.01312 -0.04107 -0.03483 56 18 H 1S 0.15218 0.23351 -0.11145 0.39145 0.11788 57 19 H 1S -0.12019 0.30503 0.07908 -0.09297 0.03553 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23755 1 1 C 1S -0.35161 -0.01894 -0.05807 0.08425 0.00508 2 1PX -0.23885 -0.17112 -0.15276 -0.25340 -0.00101 3 1PY 0.26007 0.01131 -0.14847 0.24917 -0.00024 4 1PZ -0.02129 0.05549 0.11644 -0.01458 0.00150 5 2 C 1S -0.01514 -0.14587 -0.31547 -0.02957 -0.00351 6 1PX 0.17613 -0.03242 -0.00241 -0.06378 -0.00381 7 1PY -0.10590 0.05290 0.25096 -0.30344 -0.00623 8 1PZ -0.01915 -0.00562 -0.10006 0.14901 -0.00029 9 3 C 1S 0.06991 -0.01546 -0.04728 0.13438 0.00733 10 1PX 0.04187 0.02475 0.06053 0.16497 0.01458 11 1PY -0.13852 -0.05294 -0.12358 0.09028 0.01750 12 1PZ 0.04323 0.00350 0.03164 -0.10174 0.00336 13 4 C 1S 0.09141 -0.00641 0.01442 -0.16805 -0.00819 14 1PX -0.01946 -0.06072 -0.08226 -0.12105 0.01242 15 1PY -0.00484 -0.03060 -0.10108 0.13631 0.00911 16 1PZ 0.00818 0.04724 0.06990 -0.01143 -0.00741 17 5 C 1S 0.22558 0.06578 0.15257 0.05493 -0.00938 18 1PX 0.19904 -0.05006 -0.05178 -0.06531 -0.00039 19 1PY 0.10828 -0.02951 0.13282 -0.27654 -0.00190 20 1PZ -0.11988 0.02673 -0.03877 0.14143 0.00086 21 6 C 1S -0.19524 0.16060 0.25542 -0.04507 0.00170 22 1PX -0.02173 0.24527 0.19599 0.32610 -0.00117 23 1PY -0.22340 0.01137 -0.08328 0.11880 0.00453 24 1PZ 0.10390 -0.09282 -0.03646 -0.16651 -0.00140 25 7 H 1S 0.02284 0.09542 -0.08889 -0.10865 0.02039 26 8 H 1S 0.53577 0.12708 0.04832 0.23622 -0.00280 27 9 H 1S -0.05297 0.13235 0.44374 -0.25660 0.00098 28 10 C 1S -0.05885 -0.12365 0.11144 0.14465 0.06453 29 1PX -0.03541 0.08141 -0.03674 0.00321 -0.03532 30 1PY 0.04795 0.03279 0.00026 -0.02973 -0.09327 31 1PZ -0.01685 -0.03662 0.02944 0.05732 -0.04154 32 11 C 1S -0.02783 0.10170 -0.03744 -0.08185 0.03925 33 1PX -0.02458 -0.06901 0.04590 0.00708 -0.03528 34 1PY 0.02413 0.06109 -0.00019 -0.03357 -0.01542 35 1PZ 0.00776 -0.06152 0.00325 0.01047 0.00319 36 12 H 1S -0.30269 0.00158 -0.20306 0.21460 0.00855 37 13 H 1S 0.22999 -0.32949 -0.31474 -0.28729 -0.00163 38 14 H 1S 0.02437 -0.11761 0.02659 0.06181 -0.01382 39 15 S 1S -0.00449 -0.02631 0.00983 0.00606 -0.01111 40 1PX 0.00650 0.00539 -0.00303 -0.00609 -0.00800 41 1PY 0.00028 -0.03877 0.01670 0.00755 0.04225 42 1PZ -0.00475 0.01289 -0.00982 -0.00502 -0.01799 43 1D 0 -0.00995 0.50088 -0.30123 -0.16307 0.11779 44 1D+1 -0.06097 0.08555 -0.07506 -0.01132 -0.04085 45 1D-1 -0.01598 -0.49344 0.27678 0.15780 0.12443 46 1D+2 0.02465 0.23462 -0.06852 -0.00368 0.30028 47 1D-2 0.02234 -0.06385 0.02262 -0.02238 0.91076 48 16 O 1S -0.00092 0.01029 -0.00083 -0.00089 -0.01489 49 1PX 0.00066 -0.06916 0.03704 0.02165 -0.08839 50 1PY -0.00441 -0.12807 0.05911 0.02476 0.03054 51 1PZ 0.00183 0.04879 -0.02223 -0.01242 -0.00853 52 17 O 1S -0.00025 0.00886 -0.00432 -0.00167 0.00394 53 1PX -0.01138 -0.00197 -0.00814 -0.00183 0.05977 54 1PY -0.00329 -0.09197 0.05072 0.02642 -0.04079 55 1PZ 0.00112 0.09223 -0.04821 -0.02300 0.04785 56 18 H 1S 0.07580 0.10387 -0.09083 -0.10654 -0.09710 57 19 H 1S 0.00204 -0.03869 0.01838 0.05255 -0.01740 56 57 V V Eigenvalues -- 0.24177 0.27440 1 1 C 1S -0.01455 0.00103 2 1PX 0.01619 -0.00080 3 1PY -0.00032 -0.00041 4 1PZ -0.00541 0.00064 5 2 C 1S 0.01305 -0.00111 6 1PX 0.01707 -0.00188 7 1PY 0.00973 -0.00162 8 1PZ -0.01008 0.00041 9 3 C 1S 0.02540 -0.00539 10 1PX -0.04913 0.01168 11 1PY -0.01154 0.00330 12 1PZ 0.01769 0.00112 13 4 C 1S 0.03462 0.00616 14 1PX 0.02841 -0.00160 15 1PY 0.01538 0.00443 16 1PZ -0.01129 -0.00076 17 5 C 1S -0.02762 -0.00123 18 1PX 0.02128 0.00133 19 1PY 0.00773 0.00083 20 1PZ -0.01207 -0.00080 21 6 C 1S -0.00400 0.00023 22 1PX -0.02343 -0.00019 23 1PY -0.00393 0.00016 24 1PZ 0.01042 0.00004 25 7 H 1S 0.02565 -0.00702 26 8 H 1S -0.00025 -0.00034 27 9 H 1S 0.00105 0.00014 28 10 C 1S -0.10066 0.04805 29 1PX 0.01921 -0.02937 30 1PY -0.04891 0.01297 31 1PZ 0.08052 -0.04040 32 11 C 1S 0.09815 0.02960 33 1PX -0.10761 -0.04228 34 1PY 0.03028 0.00570 35 1PZ 0.00924 0.00497 36 12 H 1S 0.00888 0.00063 37 13 H 1S 0.02137 -0.00008 38 14 H 1S -0.04866 -0.00831 39 15 S 1S -0.02089 0.06447 40 1PX 0.03334 -0.00280 41 1PY -0.12267 -0.14753 42 1PZ 0.05502 -0.20663 43 1D 0 -0.15682 0.58940 44 1D+1 0.39524 -0.33219 45 1D-1 0.36715 0.54362 46 1D+2 0.70898 -0.04878 47 1D-2 -0.24345 -0.15101 48 16 O 1S 0.01905 0.01861 49 1PX -0.10219 -0.03275 50 1PY -0.17706 -0.09677 51 1PZ -0.03743 -0.01416 52 17 O 1S 0.00098 -0.13250 53 1PX 0.00562 0.05855 54 1PY 0.03461 -0.17456 55 1PZ -0.00856 -0.28666 56 18 H 1S 0.01343 -0.01035 57 19 H 1S -0.05933 -0.01217 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX 0.05486 1.01960 3 1PY -0.04462 -0.04449 1.01175 4 1PZ 0.00102 0.00423 0.00060 0.97455 5 2 C 1S 0.29254 -0.43972 -0.10429 0.20228 1.10822 6 1PX 0.43026 -0.42215 -0.08818 0.42665 -0.00870 7 1PY 0.12225 -0.08609 0.13964 0.25358 -0.06100 8 1PZ -0.20275 0.42614 0.25506 0.41982 0.03054 9 3 C 1S -0.00344 0.01751 -0.00560 -0.00755 0.29913 10 1PX 0.00051 0.00438 0.00642 -0.00153 0.35566 11 1PY 0.00233 -0.02025 0.00858 0.00682 -0.32121 12 1PZ -0.00113 0.01078 -0.00154 0.00480 0.00482 13 4 C 1S -0.02408 0.00983 -0.01204 0.00093 -0.00768 14 1PX -0.01356 -0.03473 -0.05302 -0.08331 0.00003 15 1PY 0.00963 -0.05063 -0.04953 -0.09992 0.00914 16 1PZ 0.00110 -0.08455 -0.09676 -0.25659 -0.00570 17 5 C 1S 0.00149 0.00829 -0.00604 0.00190 -0.02290 18 1PX 0.00059 0.00623 -0.01957 0.00498 -0.00115 19 1PY 0.00963 0.00865 0.01764 -0.00521 0.01468 20 1PZ -0.00450 -0.00321 0.00177 0.01149 -0.00702 21 6 C 1S 0.28934 0.06046 0.44205 -0.20641 0.00146 22 1PX -0.07474 0.14186 -0.02491 0.19429 0.00911 23 1PY -0.43732 -0.03098 -0.42229 0.46383 0.00378 24 1PZ 0.21192 0.19688 0.46214 0.38939 -0.00430 25 7 H 1S -0.00146 0.00042 -0.00170 -0.00499 0.01957 26 8 H 1S 0.57089 0.59464 -0.53337 0.00993 -0.01935 27 9 H 1S -0.01574 0.01421 -0.00018 -0.00791 0.56973 28 10 C 1S 0.02415 -0.03208 -0.00441 0.01920 -0.01891 29 1PX 0.03564 -0.05156 -0.01577 0.01344 -0.02932 30 1PY 0.00222 -0.00695 -0.00132 -0.00090 0.02074 31 1PZ -0.01367 0.01487 -0.00207 -0.02220 0.00289 32 11 C 1S 0.00429 0.00015 0.00242 0.00715 0.01967 33 1PX 0.00490 -0.00359 -0.00237 -0.00857 0.02893 34 1PY -0.00814 0.00296 -0.00252 -0.00142 -0.02673 35 1PZ 0.00082 0.00777 0.01006 0.02120 0.00253 36 12 H 1S 0.04422 0.00671 0.05772 -0.02603 0.00893 37 13 H 1S -0.01811 0.00038 -0.01819 0.00647 0.04384 38 14 H 1S -0.00128 -0.00668 -0.00881 -0.02302 -0.00645 39 15 S 1S 0.00079 -0.00368 -0.00383 -0.00603 0.00416 40 1PX -0.00498 0.00961 0.00451 0.00587 0.02424 41 1PY 0.00088 -0.00136 0.00187 0.00648 -0.01012 42 1PZ -0.00337 0.00431 -0.00216 -0.00841 0.01820 43 1D 0 -0.00261 0.00403 0.00019 -0.00305 0.00915 44 1D+1 -0.00113 0.00250 0.00189 0.00307 0.00700 45 1D-1 0.00016 -0.00058 -0.00023 -0.00021 -0.00161 46 1D+2 0.00171 -0.00326 -0.00080 -0.00050 0.00011 47 1D-2 -0.00055 -0.00018 -0.00095 -0.00226 -0.00026 48 16 O 1S -0.00015 -0.00109 -0.00222 -0.00588 0.00505 49 1PX -0.00219 -0.00853 -0.01223 -0.02639 0.00057 50 1PY 0.00206 -0.00179 0.00093 0.00305 0.00256 51 1PZ 0.00073 -0.00319 -0.00237 -0.00396 -0.00316 52 17 O 1S -0.00049 0.00070 -0.00006 -0.00075 0.00146 53 1PX 0.00134 -0.00439 -0.00338 -0.00688 -0.00671 54 1PY -0.00150 0.00111 -0.00194 -0.00725 0.00719 55 1PZ -0.00039 0.00116 0.00113 0.00124 -0.00372 56 18 H 1S 0.00467 -0.00617 0.00087 0.00363 -0.01573 57 19 H 1S -0.00171 0.01536 0.01562 0.03881 -0.00051 6 7 8 9 10 6 1PX 0.98760 7 1PY 0.01971 1.05920 8 1PZ 0.00936 -0.01926 1.03923 9 3 C 1S -0.37542 0.33765 -0.00396 1.07874 10 1PX -0.24824 0.42322 0.13929 0.01170 0.92005 11 1PY 0.43622 -0.15543 0.17853 0.00161 -0.01236 12 1PZ 0.13966 0.17841 0.52625 0.00513 0.01613 13 4 C 1S 0.01130 -0.02021 0.00408 0.30461 0.05710 14 1PX 0.00353 0.01757 -0.00494 -0.07680 0.15078 15 1PY -0.01441 0.01922 0.00457 -0.43397 -0.02006 16 1PZ 0.01198 -0.01161 0.00960 0.21551 0.18376 17 5 C 1S -0.00550 -0.01434 0.00742 -0.00588 -0.00022 18 1PX -0.05073 -0.03182 -0.08579 0.01364 -0.00031 19 1PY -0.03076 -0.03907 -0.11442 0.01238 -0.01429 20 1PZ -0.08494 -0.10832 -0.25101 -0.00748 0.00607 21 6 C 1S -0.00335 -0.00963 0.00526 -0.02481 -0.01434 22 1PX 0.00964 -0.00931 -0.00376 0.01328 -0.02666 23 1PY 0.01773 0.01202 -0.01337 0.00507 -0.02678 24 1PZ -0.01739 -0.00573 -0.00236 -0.00873 -0.09372 25 7 H 1S -0.03869 -0.00571 -0.05636 0.00785 -0.00088 26 8 H 1S -0.01705 -0.00838 0.00799 0.04745 0.04437 27 9 H 1S -0.11087 -0.71669 0.33283 -0.01343 -0.02390 28 10 C 1S 0.01766 0.00503 -0.00765 0.24636 -0.39099 29 1PX 0.02465 -0.02872 -0.01158 0.44311 -0.51614 30 1PY -0.00499 -0.00881 -0.01368 0.10897 -0.14900 31 1PZ -0.02253 -0.00783 -0.03114 -0.18843 0.29079 32 11 C 1S -0.02403 0.02099 -0.00546 -0.00497 -0.00294 33 1PX -0.03127 0.03581 0.00449 -0.02328 0.01288 34 1PY 0.03089 -0.02639 0.00279 0.01151 0.01653 35 1PZ -0.00416 -0.00060 -0.00517 -0.00938 -0.01516 36 12 H 1S 0.00085 0.00382 -0.00195 0.04540 0.00558 37 13 H 1S 0.05517 0.01672 -0.02599 0.00718 0.00726 38 14 H 1S 0.00820 -0.00651 0.00303 0.03492 0.01777 39 15 S 1S -0.00313 0.00420 0.00475 0.01395 -0.01501 40 1PX -0.00294 0.03754 0.05378 0.00625 -0.01955 41 1PY 0.00664 -0.02090 -0.01946 0.01387 -0.01986 42 1PZ -0.01342 0.02385 0.02375 -0.01097 0.02547 43 1D 0 -0.00819 0.00999 0.00802 -0.01721 0.02747 44 1D+1 -0.00117 0.00906 0.01215 -0.00091 -0.00617 45 1D-1 0.00014 -0.00490 -0.00579 0.00431 -0.00400 46 1D+2 0.00100 -0.00203 -0.00265 0.01178 -0.02597 47 1D-2 -0.00009 -0.00126 -0.00079 -0.00020 0.00389 48 16 O 1S -0.00486 0.00865 0.00411 -0.01215 0.01099 49 1PX -0.00062 0.00250 -0.00143 -0.02595 0.02674 50 1PY -0.00141 -0.00129 -0.00014 0.02036 -0.02623 51 1PZ 0.00183 -0.00345 -0.00439 0.00229 -0.00304 52 17 O 1S -0.00164 0.00138 0.00072 -0.00336 0.00487 53 1PX 0.00110 -0.00830 -0.01288 -0.01152 0.01284 54 1PY -0.00547 0.01299 0.01093 -0.02017 0.02300 55 1PZ 0.00048 -0.00729 -0.00985 -0.00947 0.01281 56 18 H 1S 0.01640 -0.01255 0.01642 0.00762 -0.01022 57 19 H 1S 0.00014 -0.00122 -0.00122 0.00455 -0.01488 11 12 13 14 15 11 1PY 0.95021 12 1PZ 0.01029 0.95050 13 4 C 1S 0.44310 -0.20349 1.10108 14 1PX -0.04043 0.19588 -0.01563 0.98622 15 1PY -0.40833 0.45051 0.01096 0.01564 0.99311 16 1PZ 0.45975 0.39390 0.00343 0.01791 0.02346 17 5 C 1S -0.00447 -0.00192 0.29795 0.42325 0.10687 18 1PX 0.01455 0.00006 -0.44193 -0.41613 -0.08976 19 1PY 0.01150 0.00070 -0.11275 -0.08240 0.14402 20 1PZ -0.00892 -0.00008 0.20720 0.41948 0.24728 21 6 C 1S -0.00185 0.00608 -0.00184 -0.00293 -0.00007 22 1PX -0.02899 -0.09605 0.01671 0.01005 0.01324 23 1PY -0.06227 -0.10256 -0.00461 -0.01363 -0.00215 24 1PZ -0.09852 -0.25003 -0.00461 -0.00764 -0.01661 25 7 H 1S 0.01363 0.03740 0.00042 -0.01893 -0.02609 26 8 H 1S -0.04268 0.00145 0.00675 0.00593 -0.00369 27 9 H 1S 0.00558 0.00488 0.04517 -0.01077 -0.05402 28 10 C 1S -0.10311 0.15494 -0.01261 0.00454 0.02081 29 1PX -0.15318 0.32008 -0.02091 0.01051 0.01976 30 1PY 0.05405 0.07991 -0.01745 -0.01408 0.02111 31 1PZ 0.09209 0.03770 0.00727 -0.00537 -0.04091 32 11 C 1S -0.01427 -0.00626 0.25124 -0.33283 0.28826 33 1PX -0.02954 0.02123 0.32722 -0.27507 0.37783 34 1PY 0.01883 -0.01232 -0.36192 0.43076 -0.28220 35 1PZ -0.01803 -0.02813 0.00497 0.01124 0.02172 36 12 H 1S 0.05485 -0.02418 -0.01496 -0.02709 0.00013 37 13 H 1S 0.00147 -0.00372 0.04648 0.05455 0.01510 38 14 H 1S 0.05650 0.01476 -0.01139 0.01309 -0.01381 39 15 S 1S -0.00209 0.03023 -0.00683 0.00459 -0.00647 40 1PX 0.00372 -0.04489 -0.02852 0.04012 0.00710 41 1PY 0.00929 -0.00616 -0.02219 0.00473 -0.04793 42 1PZ 0.00485 0.01075 0.00114 0.00395 0.02750 43 1D 0 0.00432 -0.00697 0.00456 -0.00207 0.01405 44 1D+1 -0.00138 -0.01187 -0.00773 0.01049 0.00826 45 1D-1 0.00212 0.00260 -0.00310 -0.00057 -0.00545 46 1D+2 -0.00632 0.00723 0.00839 -0.00938 0.01032 47 1D-2 0.00315 0.00489 -0.00865 0.01032 -0.00953 48 16 O 1S -0.00560 0.00851 0.02345 -0.00987 0.04083 49 1PX -0.00097 0.04737 -0.04459 0.05064 -0.03606 50 1PY -0.00385 0.01004 0.03922 -0.02938 0.03404 51 1PZ 0.00074 0.00897 -0.00058 -0.00394 -0.00832 52 17 O 1S 0.00233 -0.00094 -0.00048 -0.00116 0.00079 53 1PX -0.00043 0.01168 0.01056 -0.01775 -0.00351 54 1PY 0.00134 -0.00282 0.01149 -0.00988 0.02236 55 1PZ 0.00675 -0.00887 0.00240 -0.00869 -0.00516 56 18 H 1S -0.01746 -0.00081 0.03671 -0.00169 -0.04123 57 19 H 1S -0.01362 -0.06711 -0.01005 0.02409 -0.00248 16 17 18 19 20 16 1PZ 1.03089 17 5 C 1S -0.19968 1.10515 18 1PX 0.42406 0.01412 0.97164 19 1PY 0.24879 0.06180 0.01008 1.04995 20 1PZ 0.39321 -0.03238 0.00621 -0.02804 0.99848 21 6 C 1S 0.00120 0.29248 0.36038 -0.33291 0.01457 22 1PX -0.01707 -0.37499 -0.25418 0.43699 0.14601 23 1PY -0.00537 0.32403 0.43857 -0.14884 0.19538 24 1PZ -0.01320 -0.00228 0.14637 0.19755 0.54047 25 7 H 1S -0.05518 0.00288 -0.00451 -0.00210 -0.00028 26 8 H 1S -0.00077 0.04404 0.04578 -0.04344 0.00279 27 9 H 1S 0.02681 0.00982 -0.00124 -0.00413 0.00341 28 10 C 1S -0.00827 0.01968 -0.02709 -0.00993 0.01266 29 1PX -0.03038 0.03668 -0.05077 -0.01418 0.02454 30 1PY -0.02235 0.01122 -0.01419 -0.00398 0.00422 31 1PZ -0.02858 -0.01116 0.01259 0.00242 -0.01363 32 11 C 1S -0.01435 -0.02758 0.02073 -0.01699 -0.01240 33 1PX 0.02144 -0.00485 0.00141 0.01314 0.01191 34 1PY 0.03462 0.01106 -0.02899 0.00012 0.01471 35 1PZ 0.12732 0.01387 -0.01165 -0.00966 -0.02986 36 12 H 1S 0.00746 0.56979 0.10874 0.71165 -0.34655 37 13 H 1S -0.02636 -0.01944 -0.01062 0.01471 -0.00438 38 14 H 1S -0.02103 -0.01144 0.01970 0.02055 0.02463 39 15 S 1S -0.00255 0.01011 -0.01170 -0.00046 0.00940 40 1PX 0.04075 0.00143 -0.00479 -0.00387 -0.00050 41 1PY -0.02976 -0.00087 -0.00144 -0.00471 -0.00462 42 1PZ 0.02390 0.00026 0.00172 0.00164 0.00547 43 1D 0 0.00795 -0.00165 0.00302 0.00145 0.00093 44 1D+1 0.01045 -0.00017 -0.00072 -0.00127 -0.00114 45 1D-1 -0.00865 -0.00173 0.00150 -0.00050 -0.00027 46 1D+2 -0.00396 0.00434 -0.00406 0.00143 0.00481 47 1D-2 0.00057 0.00269 -0.00286 0.00053 0.00287 48 16 O 1S 0.01387 0.00814 -0.00757 0.00521 0.01264 49 1PX 0.00203 0.04173 -0.03410 0.01201 0.05681 50 1PY -0.00504 0.00198 -0.00547 0.00006 -0.00286 51 1PZ -0.01936 0.00113 -0.00246 0.00079 0.00484 52 17 O 1S 0.00067 -0.00125 0.00187 0.00011 -0.00003 53 1PX -0.01525 0.00164 0.00095 0.00338 0.00668 54 1PY 0.01100 0.00000 0.00401 0.00484 0.00888 55 1PZ -0.00890 -0.00645 0.00756 -0.00027 -0.00538 56 18 H 1S 0.03626 -0.00470 0.00636 0.00235 -0.00313 57 19 H 1S 0.02985 0.01410 -0.03706 -0.02806 -0.04951 21 22 23 24 25 21 6 C 1S 1.10479 22 1PX 0.06411 1.04940 23 1PY 0.01426 0.02478 0.98685 24 1PZ -0.02698 -0.02073 0.00411 1.02340 25 7 H 1S -0.00107 0.01428 0.01623 0.03640 0.80711 26 8 H 1S -0.01899 0.00508 0.01808 -0.01082 0.00330 27 9 H 1S 0.04405 -0.01032 -0.05621 0.02832 0.00236 28 10 C 1S 0.00450 -0.00287 0.00151 -0.00076 0.51081 29 1PX 0.00746 0.00178 0.00219 0.00977 -0.13286 30 1PY 0.00383 0.00152 0.00375 0.01103 0.42223 31 1PZ -0.00509 0.01215 0.00899 0.02362 0.69403 32 11 C 1S 0.02623 -0.03074 0.02747 0.00501 0.00485 33 1PX 0.02368 -0.02888 0.01885 -0.01292 -0.00769 34 1PY -0.02644 0.03106 -0.03032 -0.00775 -0.00706 35 1PZ -0.00380 -0.00038 -0.00698 -0.00895 0.00913 36 12 H 1S -0.01664 0.01465 -0.01149 -0.00200 -0.00021 37 13 H 1S 0.57125 0.70341 0.18160 -0.33008 0.00074 38 14 H 1S 0.00273 -0.00324 0.00120 0.00119 -0.00482 39 15 S 1S -0.00136 0.00257 -0.00149 0.00029 -0.00750 40 1PX -0.00210 -0.01081 -0.01659 -0.03747 -0.00883 41 1PY -0.00067 0.00700 0.00529 0.01800 0.03195 42 1PZ 0.00001 -0.00640 -0.00523 -0.01601 0.04716 43 1D 0 0.00011 -0.00270 -0.00142 -0.00583 0.03675 44 1D+1 -0.00010 -0.00295 -0.00347 -0.00850 -0.00092 45 1D-1 0.00045 0.00106 0.00194 0.00446 0.02564 46 1D+2 0.00063 0.00067 0.00081 0.00194 -0.00561 47 1D-2 -0.00130 0.00169 -0.00156 -0.00034 0.00801 48 16 O 1S 0.00035 -0.00181 -0.00182 -0.00690 -0.00578 49 1PX -0.01054 0.01406 -0.01071 -0.00116 -0.00651 50 1PY 0.00310 -0.00176 0.00335 0.00196 0.00287 51 1PZ 0.00027 0.00249 0.00260 0.00629 -0.01767 52 17 O 1S 0.00018 -0.00058 0.00026 -0.00016 0.02012 53 1PX 0.00036 0.00353 0.00501 0.01119 0.00455 54 1PY 0.00047 -0.00429 -0.00212 -0.00919 0.01245 55 1PZ 0.00108 0.00075 0.00425 0.00778 0.05476 56 18 H 1S -0.00078 -0.00219 -0.00569 -0.00878 0.04016 57 19 H 1S -0.00260 0.00201 -0.00382 -0.00321 0.01596 26 27 28 29 30 26 8 H 1S 0.85443 27 9 H 1S -0.01331 0.84621 28 10 C 1S -0.00730 -0.01385 1.13317 29 1PX -0.01384 -0.01564 -0.06870 1.11205 30 1PY -0.00122 -0.00494 0.00109 -0.02861 1.20081 31 1PZ 0.00507 0.00827 -0.00804 0.03770 0.01506 32 11 C 1S 0.00599 -0.00691 -0.02694 0.01408 -0.01237 33 1PX 0.00734 -0.01099 0.02293 -0.06059 0.00196 34 1PY -0.00632 0.00987 0.02501 -0.01154 0.00360 35 1PZ -0.00046 -0.00102 0.00082 -0.00235 0.00351 36 12 H 1S -0.01327 0.00960 -0.00875 -0.01280 -0.00584 37 13 H 1S -0.01260 -0.01230 0.00530 0.00983 0.00097 38 14 H 1S -0.00026 0.00678 0.00219 0.00357 -0.00343 39 15 S 1S -0.00007 -0.00073 0.07343 -0.13157 0.05324 40 1PX 0.00433 0.00490 0.31709 -0.37753 0.18722 41 1PY -0.00300 0.00269 -0.11556 0.17349 0.03641 42 1PZ 0.00446 0.00087 0.21119 -0.30755 0.12262 43 1D 0 0.00244 0.00112 0.04773 -0.09281 0.04861 44 1D+1 0.00094 0.00088 0.09860 -0.13330 0.06619 45 1D-1 -0.00039 0.00056 -0.03357 0.05592 0.02235 46 1D+2 -0.00090 -0.00108 0.02277 -0.01078 0.03671 47 1D-2 -0.00009 0.00047 -0.01416 0.01528 0.01368 48 16 O 1S 0.00130 -0.00214 0.01482 -0.02912 -0.01045 49 1PX -0.00081 -0.00261 -0.02172 0.02527 -0.00979 50 1PY -0.00029 -0.00044 0.03033 -0.04221 0.04667 51 1PZ -0.00072 -0.00056 -0.03807 0.04596 -0.01821 52 17 O 1S 0.00049 0.00041 0.00716 -0.01330 0.01489 53 1PX -0.00117 -0.00152 -0.11093 0.13905 -0.06968 54 1PY 0.00237 -0.00088 0.03982 -0.05210 -0.00162 55 1PZ -0.00033 0.00111 -0.07071 0.09708 -0.01369 56 18 H 1S -0.00393 0.02148 0.51136 -0.06707 -0.81422 57 19 H 1S 0.00015 0.00193 0.00602 -0.00286 0.00375 31 32 33 34 35 31 1PZ 1.16305 32 11 C 1S 0.02765 1.09685 33 1PX -0.04208 0.07261 0.79351 34 1PY -0.03403 0.08914 -0.06413 0.98821 35 1PZ -0.00615 0.00082 -0.01449 -0.00956 1.13241 36 12 H 1S 0.00710 -0.01474 -0.00741 0.01771 -0.00027 37 13 H 1S -0.00238 -0.00895 -0.00570 0.01082 0.00077 38 14 H 1S 0.00151 0.52598 0.05147 0.46492 -0.68032 39 15 S 1S -0.14173 0.05558 -0.11192 -0.04046 -0.00343 40 1PX -0.43618 -0.01261 0.06207 0.03467 -0.00174 41 1PY 0.16198 0.03424 0.03322 0.04480 0.00086 42 1PZ -0.18568 0.00380 -0.02513 -0.02065 -0.01920 43 1D 0 -0.01620 -0.00578 -0.00298 -0.00308 -0.00500 44 1D+1 -0.12953 -0.00861 0.02163 0.01498 0.00247 45 1D-1 0.05799 -0.00437 0.02025 0.01264 -0.00880 46 1D+2 -0.04605 0.01269 -0.05787 -0.03333 0.00101 47 1D-2 0.02207 0.01321 -0.02426 -0.01894 -0.00091 48 16 O 1S -0.02393 0.07789 -0.27894 -0.12285 -0.01021 49 1PX 0.01960 0.37376 -0.67046 -0.38474 -0.02496 50 1PY -0.05196 0.09109 -0.21927 0.04253 -0.00562 51 1PZ 0.01989 0.01320 -0.02536 -0.00976 0.09724 52 17 O 1S 0.01165 -0.00283 0.01134 0.00419 -0.00292 53 1PX 0.13343 0.00441 -0.03420 -0.01661 0.00123 54 1PY -0.01103 -0.00549 -0.03080 -0.02257 -0.00538 55 1PZ 0.12144 -0.02281 0.06366 0.03127 -0.00060 56 18 H 1S 0.13764 0.00734 0.00338 -0.00068 0.00068 57 19 H 1S -0.00072 0.52508 0.00740 0.43646 0.69861 36 37 38 39 40 36 12 H 1S 0.85288 37 13 H 1S -0.01319 0.85009 38 14 H 1S 0.02027 -0.00217 0.85356 39 15 S 1S -0.00010 0.00238 0.00513 1.83437 40 1PX -0.00131 0.00070 0.03241 -0.31030 1.07170 41 1PY 0.00137 0.00032 0.06216 0.00471 -0.03357 42 1PZ -0.00142 -0.00056 0.01453 0.15042 -0.05911 43 1D 0 -0.00042 -0.00082 -0.00236 -0.03360 0.06314 44 1D+1 -0.00095 -0.00006 0.00415 -0.05634 0.06265 45 1D-1 -0.00025 -0.00030 0.02643 -0.05588 0.04085 46 1D+2 -0.00071 0.00075 -0.02330 0.06019 -0.04917 47 1D-2 0.00094 0.00079 0.00181 -0.01398 -0.02282 48 16 O 1S -0.00003 0.00107 -0.00246 -0.00271 0.08810 49 1PX 0.00603 0.00877 -0.01404 -0.05129 0.17039 50 1PY -0.00219 -0.00009 0.00318 -0.17099 -0.33269 51 1PZ 0.00075 0.00057 0.06359 -0.03295 -0.00340 52 17 O 1S -0.00007 -0.00039 0.00886 0.08119 0.07099 53 1PX 0.00058 0.00015 -0.01626 0.05831 0.33485 54 1PY -0.00061 -0.00063 -0.00962 0.14787 0.20444 55 1PZ 0.00027 -0.00166 0.01712 0.20922 0.29330 56 18 H 1S 0.00707 0.00028 0.00744 0.00263 -0.01609 57 19 H 1S 0.00540 0.00278 -0.00536 0.01218 0.02095 41 42 43 44 45 41 1PY 0.72569 42 1PZ -0.02427 0.78287 43 1D 0 -0.05047 -0.09863 0.08598 44 1D+1 -0.02633 0.06167 0.02654 0.08733 45 1D-1 -0.07047 -0.10959 0.00682 -0.00431 0.08843 46 1D+2 -0.02952 0.06026 0.03184 -0.01153 -0.05090 47 1D-2 0.06063 -0.01261 -0.01007 0.02237 0.00606 48 16 O 1S 0.26117 -0.03089 -0.02507 0.01651 0.02686 49 1PX -0.07801 -0.02182 -0.00605 0.00727 -0.00200 50 1PY -0.61552 0.11751 0.14628 -0.03556 -0.04834 51 1PZ 0.05064 0.26902 0.04386 -0.00463 0.21773 52 17 O 1S -0.16515 -0.30654 0.04330 -0.01476 0.05704 53 1PX 0.13708 0.19924 -0.12451 -0.30496 -0.09512 54 1PY 0.28047 -0.52239 0.29454 -0.02278 -0.04545 55 1PZ -0.48785 -0.45148 -0.00586 -0.09067 0.26183 56 18 H 1S -0.04861 0.00504 -0.01076 -0.01096 -0.02432 57 19 H 1S 0.05809 -0.04270 -0.01638 0.00508 -0.01421 46 47 48 49 50 46 1D+2 0.07280 47 1D-2 -0.02245 0.02809 48 16 O 1S -0.07532 -0.00256 1.86245 49 1PX 0.03321 0.08525 -0.19850 1.36487 50 1PY 0.21699 -0.13410 0.11290 -0.13687 1.45080 51 1PZ -0.03797 0.00110 -0.01130 -0.01208 -0.00939 52 17 O 1S -0.01859 -0.00836 0.02156 -0.01406 -0.01081 53 1PX 0.10514 -0.13641 -0.04977 -0.05501 0.12973 54 1PY 0.15498 -0.03897 -0.08239 -0.03371 0.22707 55 1PZ -0.15329 -0.03812 0.07333 -0.01854 -0.02934 56 18 H 1S -0.02291 -0.01094 0.01584 0.00886 -0.04943 57 19 H 1S -0.01403 0.00159 -0.00449 -0.01359 0.00454 51 52 53 54 55 51 1PZ 1.90775 52 17 O 1S 0.06457 1.88394 53 1PX -0.02875 0.04437 1.77123 54 1PY 0.10766 -0.13020 -0.01367 1.58545 55 1PZ 0.08788 -0.23417 0.02870 -0.16868 1.43455 56 18 H 1S 0.01478 -0.00202 0.00876 0.02421 -0.01434 57 19 H 1S -0.06737 -0.00418 -0.00435 -0.03546 0.00101 56 57 56 18 H 1S 0.81078 57 19 H 1S 0.00339 0.86073 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX 0.00000 1.01960 3 1PY 0.00000 0.00000 1.01175 4 1PZ 0.00000 0.00000 0.00000 0.97455 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10822 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.98760 7 1PY 0.00000 1.05920 8 1PZ 0.00000 0.00000 1.03923 9 3 C 1S 0.00000 0.00000 0.00000 1.07874 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92005 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.95021 12 1PZ 0.00000 0.95050 13 4 C 1S 0.00000 0.00000 1.10108 14 1PX 0.00000 0.00000 0.00000 0.98622 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99311 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.03089 17 5 C 1S 0.00000 1.10515 18 1PX 0.00000 0.00000 0.97164 19 1PY 0.00000 0.00000 0.00000 1.04995 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99848 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.10479 22 1PX 0.00000 1.04940 23 1PY 0.00000 0.00000 0.98685 24 1PZ 0.00000 0.00000 0.00000 1.02340 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.80711 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85443 27 9 H 1S 0.00000 0.84621 28 10 C 1S 0.00000 0.00000 1.13317 29 1PX 0.00000 0.00000 0.00000 1.11205 30 1PY 0.00000 0.00000 0.00000 0.00000 1.20081 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PZ 1.16305 32 11 C 1S 0.00000 1.09685 33 1PX 0.00000 0.00000 0.79351 34 1PY 0.00000 0.00000 0.00000 0.98821 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.13241 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 12 H 1S 0.85288 37 13 H 1S 0.00000 0.85009 38 14 H 1S 0.00000 0.00000 0.85356 39 15 S 1S 0.00000 0.00000 0.00000 1.83437 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07170 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 1PY 0.72569 42 1PZ 0.00000 0.78287 43 1D 0 0.00000 0.00000 0.08598 44 1D+1 0.00000 0.00000 0.00000 0.08733 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08843 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 0.07280 47 1D-2 0.00000 0.02809 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.36487 50 1PY 0.00000 0.00000 0.00000 0.00000 1.45080 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 1.90775 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77123 54 1PY 0.00000 0.00000 0.00000 1.58545 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.43455 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 0.81078 57 19 H 1S 0.00000 0.86073 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.01960 3 1PY 1.01175 4 1PZ 0.97455 5 2 C 1S 1.10822 6 1PX 0.98760 7 1PY 1.05920 8 1PZ 1.03923 9 3 C 1S 1.07874 10 1PX 0.92005 11 1PY 0.95021 12 1PZ 0.95050 13 4 C 1S 1.10108 14 1PX 0.98622 15 1PY 0.99311 16 1PZ 1.03089 17 5 C 1S 1.10515 18 1PX 0.97164 19 1PY 1.04995 20 1PZ 0.99848 21 6 C 1S 1.10479 22 1PX 1.04940 23 1PY 0.98685 24 1PZ 1.02340 25 7 H 1S 0.80711 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11205 30 1PY 1.20081 31 1PZ 1.16305 32 11 C 1S 1.09685 33 1PX 0.79351 34 1PY 0.98821 35 1PZ 1.13241 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85356 39 15 S 1S 1.83437 40 1PX 1.07170 41 1PY 0.72569 42 1PZ 0.78287 43 1D 0 0.08598 44 1D+1 0.08733 45 1D-1 0.08843 46 1D+2 0.07280 47 1D-2 0.02809 48 16 O 1S 1.86245 49 1PX 1.36487 50 1PY 1.45080 51 1PZ 1.90775 52 17 O 1S 1.88394 53 1PX 1.77123 54 1PY 1.58545 55 1PZ 1.43455 56 18 H 1S 0.81078 57 19 H 1S 0.86073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164431 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 0.807110 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846208 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609075 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853560 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777242 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585868 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675170 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810779 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 0.860725 Mulliken charges: 1 1 C -0.111168 2 C -0.194254 3 C 0.100502 4 C -0.111300 5 C -0.125232 6 C -0.164431 7 H 0.192890 8 H 0.145570 9 H 0.153792 10 C -0.609075 11 C -0.010973 12 H 0.147115 13 H 0.149908 14 H 0.146440 15 S 1.222758 16 O -0.585868 17 O -0.675170 18 H 0.189221 19 H 0.139275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034402 2 C -0.040462 3 C 0.100502 4 C -0.111300 5 C 0.021883 6 C -0.014523 10 C -0.226964 11 C 0.274741 15 S 1.222758 16 O -0.585868 17 O -0.675170 APT charges: 1 1 C -0.111168 2 C -0.194254 3 C 0.100502 4 C -0.111300 5 C -0.125232 6 C -0.164431 7 H 0.192890 8 H 0.145570 9 H 0.153792 10 C -0.609075 11 C -0.010973 12 H 0.147115 13 H 0.149908 14 H 0.146440 15 S 1.222758 16 O -0.585868 17 O -0.675170 18 H 0.189221 19 H 0.139275 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034402 2 C -0.040462 3 C 0.100502 4 C -0.111300 5 C 0.021883 6 C -0.014523 10 C -0.226964 11 C 0.274741 15 S 1.222758 16 O -0.585868 17 O -0.675170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7464 Y= 0.9006 Z= 3.7634 Tot= 3.9410 N-N= 3.445149545305D+02 E-N=-6.173519402240D+02 KE=-3.445374351422D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160613 -0.946806 2 O -1.103383 -1.079053 3 O -1.066606 -0.930347 4 O -0.999377 -0.990467 5 O -0.981920 -0.939564 6 O -0.920232 -0.884583 7 O -0.864855 -0.843787 8 O -0.808209 -0.729557 9 O -0.784478 -0.773756 10 O -0.704600 -0.677318 11 O -0.649154 -0.585665 12 O -0.613999 -0.546827 13 O -0.605508 -0.563894 14 O -0.579892 -0.574251 15 O -0.567279 -0.527951 16 O -0.547350 -0.484182 17 O -0.528224 -0.507394 18 O -0.526374 -0.456207 19 O -0.514894 -0.487270 20 O -0.490340 -0.426840 21 O -0.477013 -0.449581 22 O -0.468106 -0.387540 23 O -0.447665 -0.433659 24 O -0.439972 -0.360028 25 O -0.406695 -0.299224 26 O -0.398218 -0.294326 27 O -0.359302 -0.384736 28 O -0.351562 -0.381435 29 O -0.323504 -0.280621 30 V 0.000637 -0.244997 31 V 0.004609 -0.274513 32 V 0.011889 -0.160550 33 V 0.030053 -0.154372 34 V 0.053171 -0.121449 35 V 0.090120 -0.236936 36 V 0.115155 -0.137749 37 V 0.123883 -0.211232 38 V 0.138621 -0.195347 39 V 0.160814 -0.229683 40 V 0.169833 -0.217457 41 V 0.174435 -0.173052 42 V 0.178790 -0.214513 43 V 0.181037 -0.221548 44 V 0.188140 -0.220731 45 V 0.193079 -0.243378 46 V 0.200373 -0.248422 47 V 0.202287 -0.261636 48 V 0.209568 -0.247684 49 V 0.211049 -0.232270 50 V 0.216523 -0.130335 51 V 0.220709 -0.229565 52 V 0.222611 -0.147371 53 V 0.223791 -0.208077 54 V 0.227152 -0.189565 55 V 0.237551 -0.121036 56 V 0.241771 -0.103811 57 V 0.274397 -0.031708 Total kinetic energy from orbitals=-3.445374351422D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.265 -2.015 97.420 -11.223 -8.924 52.367 This type of calculation cannot be archived. HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 4 minutes 17.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:01:53 2018.